Harmonic frequencie print now

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Harmonic frequencie print now

  1. 1. Using Maestro and Gaussian 09 in the Qualitative analysis of Endiynes (enyne-allenes) Abstract By Dr. Robert D. Craig,Ph.D. -8,10,11 trihydroxy- 9- oxoBicyclo(7:2:2)undec 2- yne,4-ene,6-yne Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: C-H in-plane 1000-1300 cm- C-H out-of-plane and 800-950 cm- twelve C-H in-plane bending vibrations of 1055.8 – 1503.3 cm six C-H out-of-plane 800-950 cm The C-H in-plane and out-of-plane bending vibrations generally lie in the range of 1000-1300 cm- and 800-950 cm- (27-29) , respectively. In the present case, twelve C-H in-plane bending vibrations are observed at the range of 1055.8 – 1503.3 cm-. the six C-H out-of-plane bending vibrations are observed at the range of 750.2- 1011.3 cm- and 678. However, as in any complex molecule, vibrational interactions occur and so, these labels only indicate predominant vibrations Frequencies -- 46.4430 90.2773 103.9909 IR Inten -- 1.0666 1.2068 2.1074 Frequencies -- 155.9329 178.4513 202.9863
  2. 2. IR Inten -- 2.1698 10.7903 3.3298 Frequencies -- 336.9870 352.3439 376.9907 IR Inten -- 11.0296 13.7006 4.1473 Frequencies -- 336.9870 352.3439 376.9907 IR Inten -- 11.0296 13.7006 4.1473 Frequencies -- 392.4760 418.0662 456.3225 IR Inten -- 12.3402 2.5737 7.0674 Frequencies -- 471.4012 492.1760 506.6196 IR Inten -- 4.8989 100.3815 189.1074 Frequencies -- 595.0455 633.2742 680.9222 IR Inten -- 32.1228 7.9044 21.9926 Frequencies -- 595.0455 633.2742 680.9222 C-H out-of-plane bending vibrations are observed at the range of 750.2-1011.3 cm- and 678.
  3. 3. IR Inten -- 32.1228 7.9044 21.9926 Frequencies -- 695.1723 765.1576 795.5685 C-H out-of-plane bending vibrations are observed at the range of 750.2-1011.3 cm- and 678. IR Inten -- 30.6751 19.6704 19.8076 Frequencies -- 806.3163 849.8070 917.6558 six C-H out-of-plane 800-950 cm C-H out-of-plane bending vibrations are observed at the range of 750.2-1011.3 cm- and 678. IR Inten -- 22.1696 13.7702 16.0880 Frequencies -- 939.3541 1060.9691 1105.0525 six C-H out-of-plane 800-950 cm C-H in-plane 1000-1300 cm- IR Inten -- 29.2604 39.8860 45.9391 Frequencies -- 1146.4633 1169.9673 1235.9834 C-H in-plane 1000-1300 cm- IR Inten -- 125.6572 106.6948 122.8856 Frequencies -- 1281.3576 1304.2065 1330.3879
  4. 4. C-H in-plane 1000-1300 cm- IR Inten -- 163.0389 5.1197 11.8842 Frequencies -- 1368.2170 1422.4390 1430.1970 IR Inten -- 137.5125 76.1422 16.5024 Atom AN X Y Z X Y Z X Y Frequencies -- 1436.8364 1484.9419 1489.6613 IR Inten -- 5.2138 16.4951 12.3021 The strong band at 1620 cm- (IR) and 1626 cm- (Raman) has a predominantly mixed v(C=C) character. The frequency of this band is predicted well. The IR intensity is also calculed very well Frequencies -- 1511.8523 1539.0105 1575.7404 IR Inten -- 0.7920 80.0522 15.1968 Frequencies -- 1592.5735 1727.6637 1779.8043 IR Inten -- 16.0328 14.2064 13.4021 The C-H stretching occurs above 3000 cm- and is typically exhibited as aliphatic C-H stretch (25). In 1994, Roeges (26) showed that, the C-H stretching vibrations of the phenyl (MY CASE IS THE FIVE MEMEBERED RING) are expected in the region 3000-3120 cm. The calculated values of these modes for the target molecule have been found to be 3220.5, 3223.0, 3207.7, 3207.6, 3159.6 and 3183.7 cm- at B3LYP/6-31+G(d,p) level of calculation.
  5. 5. Frequencies -- 3253.3104 3271.6279 3351.2596 IR Inten -- 6.4605 55.3530 8.2315 Frequencies -- 3953.3827 3996.3253 4046.6678 IR Inten -- 117.0801 119.8242 123.7181
  6. 6. Frequencies -- 3253.3104 3271.6279 3351.2596 IR Inten -- 6.4605 55.3530 8.2315 Frequencies -- 3953.3827 3996.3253 4046.6678 IR Inten -- 117.0801 119.8242 123.7181

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