Vibrational Frequencies calculated at CCSD(T)/TZVP
| 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' |
3434 |
3305 |
|
|
|
|
| 2 |
A' |
3175 |
3056 |
|
|
|
|
| 3 |
A' |
3067 |
2952 |
|
|
|
|
| 4 |
A' |
1680 |
1617 |
|
|
|
|
| 5 |
A' |
1504 |
1447 |
|
|
|
|
| 6 |
A' |
1402 |
1349 |
|
|
|
|
| 7 |
A' |
1085 |
1044 |
|
|
|
|
| 8 |
A" |
1160 |
1116 |
|
|
|
|
| 9 |
A" |
1076 |
1036 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8791.3 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 8461.7 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.