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' |
3404 |
3332 |
|
|
|
|
| 2 |
A' |
3158 |
3092 |
|
|
|
|
| 3 |
A' |
3051 |
2986 |
|
|
|
|
| 4 |
A' |
1675 |
1639 |
|
|
|
|
| 5 |
A' |
1474 |
1442 |
|
|
|
|
| 6 |
A' |
1384 |
1355 |
|
|
|
|
| 7 |
A' |
1068 |
1046 |
|
|
|
|
| 8 |
A" |
1156 |
1131 |
|
|
|
|
| 9 |
A" |
1055 |
1033 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8712.5 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8527.8 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.