Vibrational Frequencies calculated at B3LYP/cc-pVDZ
| 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 |
2993 |
2903 |
53.54 |
|
|
|
| 2 |
A |
2952 |
2863 |
41.88 |
|
|
|
| 3 |
A |
2887 |
2801 |
0.16 |
|
|
|
| 4 |
A |
1494 |
1449 |
5.69 |
|
|
|
| 5 |
A |
1339 |
1299 |
16.62 |
|
|
|
| 6 |
A |
1339 |
1298 |
15.07 |
|
|
|
| 7 |
A |
1118 |
1084 |
10.18 |
|
|
|
| 8 |
A |
952 |
924 |
0.89 |
|
|
|
| 9 |
A |
730 |
708 |
72.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7901.1 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 7664.1 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.