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' |
3600 |
3469 |
15.11 |
|
|
|
| 2 |
A' |
3421 |
3296 |
6.98 |
|
|
|
| 3 |
A' |
2790 |
2688 |
168.38 |
|
|
|
| 4 |
A' |
1784 |
1719 |
14.77 |
|
|
|
| 5 |
A' |
1439 |
1386 |
35.61 |
|
|
|
| 6 |
A' |
1361 |
1311 |
18.51 |
|
|
|
| 7 |
A' |
1092 |
1052 |
22.95 |
|
|
|
| 8 |
A" |
1137 |
1096 |
14.98 |
|
|
|
| 9 |
A" |
928 |
894 |
290.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8775.2 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 8455.8 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.