Vibrational Frequencies calculated at CCSD(T)/cc-pVDZ
| 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' |
3155 |
3088 |
|
|
|
|
| 2 |
A' |
3080 |
3014 |
|
|
|
|
| 3 |
A' |
2994 |
2930 |
|
|
|
|
| 4 |
A' |
1479 |
1447 |
|
|
|
|
| 5 |
A' |
1463 |
1432 |
|
|
|
|
| 6 |
A' |
1392 |
1362 |
|
|
|
|
| 7 |
A' |
1076 |
1053 |
|
|
|
|
| 8 |
A' |
980 |
959 |
|
|
|
|
| 9 |
A' |
447 |
438 |
|
|
|
|
| 10 |
A" |
3262 |
3193 |
|
|
|
|
| 11 |
A" |
3126 |
3060 |
|
|
|
|
| 12 |
A" |
1474 |
1443 |
|
|
|
|
| 13 |
A" |
1190 |
1165 |
|
|
|
|
| 14 |
A" |
800 |
783 |
|
|
|
|
| 15 |
A" |
155 |
151 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13035.7 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 12759.3 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.