Vibrational Frequencies calculated at CCSD(T)=FULL/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' |
3865 |
3702 |
|
|
|
|
| 2 |
A' |
3261 |
3124 |
|
|
|
|
| 3 |
A' |
3147 |
3015 |
|
|
|
|
| 4 |
A' |
1698 |
1627 |
|
|
|
|
| 5 |
A' |
1470 |
1408 |
|
|
|
|
| 6 |
A' |
1362 |
1304 |
|
|
|
|
| 7 |
A' |
1193 |
1143 |
|
|
|
|
| 8 |
A' |
931 |
892 |
|
|
|
|
| 9 |
A' |
532 |
509 |
|
|
|
|
| 10 |
A" |
993 |
952 |
|
|
|
|
| 11 |
A" |
800 |
766 |
|
|
|
|
| 12 |
A" |
422 |
404 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9835.4 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 9422.3 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.