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' |
3865 |
3725 |
|
|
|
|
| 2 |
A' |
3129 |
3015 |
|
|
|
|
| 3 |
A' |
3029 |
2919 |
|
|
|
|
| 4 |
A' |
1534 |
1479 |
|
|
|
|
| 5 |
A' |
1491 |
1437 |
|
|
|
|
| 6 |
A' |
1384 |
1334 |
|
|
|
|
| 7 |
A' |
1089 |
1049 |
|
|
|
|
| 8 |
A' |
1061 |
1022 |
|
|
|
|
| 9 |
A" |
3069 |
2958 |
|
|
|
|
| 10 |
A" |
1525 |
1469 |
|
|
|
|
| 11 |
A" |
1190 |
1147 |
|
|
|
|
| 12 |
A" |
288 |
278 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11326.4 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 10915.2 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.