Vibrational Frequencies calculated at QCISD/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' |
3354 |
3157 |
4.23 |
|
|
|
| 2 |
A' |
3233 |
3043 |
2.65 |
|
|
|
| 3 |
A' |
3058 |
2879 |
86.60 |
|
|
|
| 4 |
A' |
1593 |
1499 |
21.69 |
|
|
|
| 5 |
A' |
1522 |
1433 |
8.90 |
|
|
|
| 6 |
A' |
1439 |
1354 |
5.93 |
|
|
|
| 7 |
A' |
1179 |
1110 |
27.58 |
|
|
|
| 8 |
A' |
994 |
935 |
2.94 |
|
|
|
| 9 |
A' |
507 |
477 |
13.13 |
|
|
|
| 10 |
A" |
977 |
920 |
0.27 |
|
|
|
| 11 |
A" |
713 |
672 |
39.46 |
|
|
|
| 12 |
A" |
446 |
420 |
0.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9506.9 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 8949.8 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.