Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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' |
3852 |
3424 |
15.28 |
|
|
|
| 2 |
A' |
3600 |
3200 |
0.88 |
|
|
|
| 3 |
A' |
3420 |
3040 |
5.66 |
|
|
|
| 4 |
A' |
1685 |
1497 |
5.24 |
|
|
|
| 5 |
A' |
1584 |
1408 |
6.95 |
|
|
|
| 6 |
A' |
1441 |
1280 |
29.21 |
|
|
|
| 7 |
A' |
1254 |
1115 |
4.50 |
|
|
|
| 8 |
A' |
1056 |
938 |
21.40 |
|
|
|
| 9 |
A' |
505 |
449 |
2.72 |
|
|
|
| 10 |
A" |
944 |
839 |
23.16 |
|
|
|
| 11 |
A" |
824 |
733 |
0.05 |
|
|
|
| 12 |
A" |
426 |
379 |
69.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10294.5 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 9150.8 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.