Vibrational Frequencies calculated at CCSD=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 |
2981 |
2825 |
54.95 |
|
|
|
2 |
A1 |
1822 |
1727 |
82.56 |
|
|
|
3 |
A1 |
1587 |
1504 |
8.71 |
|
|
|
4 |
B1 |
1218 |
1154 |
2.51 |
|
|
|
5 |
B2 |
3051 |
2891 |
117.95 |
|
|
|
6 |
B2 |
1306 |
1237 |
12.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5982.8 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 5668.7 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.