Vibrational Frequencies calculated at HF_cp_opt/3-21G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
3928 |
3557 |
83.59 |
|
|
|
| 2 |
A |
3795 |
3437 |
120.39 |
|
|
|
| 3 |
A |
3256 |
2949 |
96.11 |
|
|
|
| 4 |
A |
3177 |
2877 |
20.17 |
|
|
|
| 5 |
A |
1911 |
1731 |
92.66 |
|
|
|
| 6 |
A |
1832 |
1659 |
89.52 |
|
|
|
| 7 |
A |
1689 |
1529 |
23.30 |
|
|
|
| 8 |
A |
1378 |
1248 |
19.08 |
|
|
|
| 9 |
A |
1344 |
1217 |
4.66 |
|
|
|
| 10 |
A |
533 |
482 |
286.33 |
|
|
|
| 11 |
A |
325 |
294 |
123.66 |
|
|
|
| 12 |
A |
156 |
141 |
13.73 |
|
|
|
| 13 |
A |
111 |
101 |
9.98 |
|
|
|
| 14 |
A |
83 |
75 |
148.06 |
|
|
|
| 15 |
A |
35 |
32 |
28.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11775.8 cm
-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 10664.1 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.