Vibrational Frequencies calculated at HF/TZVP
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 |
4169 |
3788 |
79.62 |
|
|
|
2 |
A |
3394 |
3084 |
22.68 |
|
|
|
3 |
A |
3256 |
2958 |
31.93 |
|
|
|
4 |
A |
1609 |
1462 |
19.09 |
|
|
|
5 |
A |
1458 |
1325 |
44.21 |
|
|
|
6 |
A |
1270 |
1154 |
133.03 |
|
|
|
7 |
A |
1141 |
1037 |
51.05 |
|
|
|
8 |
A |
775 |
704 |
35.96 |
|
|
|
9 |
A |
407 |
369 |
129.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8739.5 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 7940.7 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.