Vibrational Frequencies calculated at MP2=FULL/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 |
3917 |
3660 |
48.55 |
|
|
|
2 |
A |
3382 |
3160 |
21.95 |
|
|
|
3 |
A |
3226 |
3015 |
26.92 |
|
|
|
4 |
A |
1555 |
1453 |
12.84 |
|
|
|
5 |
A |
1395 |
1304 |
29.74 |
|
|
|
6 |
A |
1235 |
1154 |
95.92 |
|
|
|
7 |
A |
1092 |
1020 |
58.57 |
|
|
|
8 |
A |
784 |
732 |
41.62 |
|
|
|
9 |
A |
461 |
431 |
113.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8524.3 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7965.1 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.