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' |
3224 |
3035 |
30.55 |
|
|
|
| 2 |
A' |
1402 |
1320 |
102.31 |
|
|
|
| 3 |
A' |
1160 |
1092 |
212.26 |
|
|
|
| 4 |
A' |
848 |
798 |
133.19 |
|
|
|
| 5 |
A' |
596 |
562 |
8.13 |
|
|
|
| 6 |
A' |
419 |
394 |
0.70 |
|
|
|
| 7 |
A" |
1430 |
1346 |
41.07 |
|
|
|
| 8 |
A" |
1204 |
1134 |
195.92 |
|
|
|
| 9 |
A" |
372 |
350 |
1.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5327.5 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 5015.3 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.