Vibrational Frequencies calculated at CCSD/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' |
3190 |
3049 |
1.00 |
|
|
|
| 2 |
A' |
1366 |
1306 |
13.80 |
|
|
|
| 3 |
A' |
1138 |
1087 |
172.72 |
|
|
|
| 4 |
A' |
759 |
725 |
33.82 |
|
|
|
| 5 |
A' |
467 |
447 |
1.17 |
|
|
|
| 6 |
A' |
283 |
270 |
0.05 |
|
|
|
| 7 |
A" |
1294 |
1236 |
52.38 |
|
|
|
| 8 |
A" |
843 |
805 |
204.54 |
|
|
|
| 9 |
A" |
376 |
359 |
0.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4857.6 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 4642.9 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.