Vibrational Frequencies calculated at QCISD/aug-cc-pVTZ
| 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 |
3881 |
3735 |
61.35 |
|
|
|
| 2 |
A |
3296 |
3172 |
8.99 |
|
|
|
| 3 |
A |
3157 |
3039 |
18.95 |
|
|
|
| 4 |
A |
1504 |
1447 |
10.08 |
|
|
|
| 5 |
A |
1382 |
1330 |
29.84 |
|
|
|
| 6 |
A |
1212 |
1166 |
101.72 |
|
|
|
| 7 |
A |
1069 |
1029 |
44.92 |
|
|
|
| 8 |
A |
614 |
590 |
71.83 |
|
|
|
| 9 |
A |
421 |
405 |
63.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8266.8 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 7956.0 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.