Vibrational Frequencies calculated at MP2=FULL/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 |
A1 |
3204 |
3045 |
16.63 |
|
|
|
| 2 |
A1 |
2866 |
2724 |
20.30 |
|
|
|
| 3 |
A1 |
1495 |
1421 |
42.68 |
|
|
|
| 4 |
A1 |
1262 |
1199 |
4.93 |
|
|
|
| 5 |
B1 |
722 |
687 |
66.20 |
|
|
|
| 6 |
B1 |
608 |
578 |
10.28 |
|
|
|
| 7 |
B2 |
3295 |
3132 |
3.83 |
|
|
|
| 8 |
B2 |
921 |
875 |
42.70 |
|
|
|
| 9 |
B2 |
379 |
360 |
2.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7376.3 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 7010.5 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.