Vibrational Frequencies calculated at CID/6-31G*
| 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 |
3175 |
2933 |
39.85 |
|
|
|
| 2 |
A |
3149 |
2909 |
28.82 |
|
|
|
| 3 |
A |
3075 |
2840 |
6.60 |
|
|
|
| 4 |
A |
1590 |
1469 |
5.18 |
|
|
|
| 5 |
A |
1502 |
1388 |
11.01 |
|
|
|
| 6 |
A |
1487 |
1374 |
7.13 |
|
|
|
| 7 |
A |
1155 |
1066 |
11.93 |
|
|
|
| 8 |
A |
1028 |
949 |
4.61 |
|
|
|
| 9 |
A |
815 |
753 |
55.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8488.2 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 7840.6 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.