Vibrational Frequencies calculated at CCSD(T)=FULL/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' |
3167 |
3027 |
|
|
|
|
| 2 |
A' |
1187 |
1134 |
|
|
|
|
| 3 |
A' |
1061 |
1014 |
|
|
|
|
| 4 |
A' |
556 |
532 |
|
|
|
|
| 5 |
A" |
1377 |
1316 |
|
|
|
|
| 6 |
A" |
1211 |
1158 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4279.0 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 4090.8 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.