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 |
A1 |
3017 |
2884 |
|
|
|
|
| 2 |
A1 |
1689 |
1615 |
|
|
|
|
| 3 |
A1 |
1415 |
1352 |
|
|
|
|
| 4 |
B1 |
984 |
941 |
|
|
|
|
| 5 |
B2 |
3087 |
2951 |
|
|
|
|
| 6 |
B2 |
960 |
918 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5575.5 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 5330.2 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.