Vibrational Frequencies calculated at CISD/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 |
3742 |
3509 |
19.51 |
|
|
|
| 2 |
A |
3329 |
3122 |
22.71 |
|
|
|
| 3 |
A |
3171 |
2974 |
18.12 |
|
|
|
| 4 |
A |
1526 |
1431 |
8.04 |
|
|
|
| 5 |
A |
1390 |
1303 |
38.42 |
|
|
|
| 6 |
A |
1137 |
1066 |
68.35 |
|
|
|
| 7 |
A |
1067 |
1001 |
82.99 |
|
|
|
| 8 |
A |
677 |
634 |
64.85 |
|
|
|
| 9 |
A |
419 |
393 |
153.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8228.2 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 7716.4 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.