Vibrational Frequencies calculated at CCSD(T)=FULL/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' |
3843 |
3704 |
|
|
|
|
| 2 |
A' |
3242 |
3125 |
|
|
|
|
| 3 |
A' |
3136 |
3022 |
|
|
|
|
| 4 |
A' |
1696 |
1634 |
|
|
|
|
| 5 |
A' |
1455 |
1402 |
|
|
|
|
| 6 |
A' |
1351 |
1302 |
|
|
|
|
| 7 |
A' |
1174 |
1132 |
|
|
|
|
| 8 |
A' |
915 |
881 |
|
|
|
|
| 9 |
A' |
530 |
511 |
|
|
|
|
| 10 |
A" |
965 |
930 |
|
|
|
|
| 11 |
A" |
791 |
762 |
|
|
|
|
| 12 |
A" |
416 |
401 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9756.9 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 9402.7 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.