Vibrational Frequencies calculated at CCSD(T)/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' |
3592 |
3484 |
|
|
|
|
| 2 |
A' |
3446 |
3342 |
|
|
|
|
| 3 |
A' |
2918 |
2830 |
|
|
|
|
| 4 |
A' |
1689 |
1639 |
|
|
|
|
| 5 |
A' |
1421 |
1378 |
|
|
|
|
| 6 |
A' |
1394 |
1352 |
|
|
|
|
| 7 |
A' |
1066 |
1034 |
|
|
|
|
| 8 |
A" |
1147 |
1113 |
|
|
|
|
| 9 |
A" |
779 |
756 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8725.5 cm
-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 8462.9 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.