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 |
3101 |
2964 |
|
|
|
|
| 2 |
A1 |
1528 |
1461 |
|
|
|
|
| 3 |
A1 |
1050 |
1004 |
|
|
|
|
| 4 |
B1 |
1007 |
963 |
|
|
|
|
| 5 |
B2 |
3193 |
3052 |
|
|
|
|
| 6 |
B2 |
1025 |
979 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5451.5 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 5211.6 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.