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 |
2019 |
1913 |
484.34 |
|
|
|
| 2 |
A1 |
998 |
946 |
68.07 |
|
|
|
| 3 |
A1 |
598 |
566 |
7.10 |
|
|
|
| 4 |
B1 |
785 |
744 |
43.67 |
|
|
|
| 5 |
B2 |
1299 |
1231 |
449.79 |
|
|
|
| 6 |
B2 |
637 |
603 |
9.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3167.7 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 3001.4 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.