Vibrational Frequencies calculated at CCSD/cc-pV(T+d)Z
| 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 |
3111 |
3111 |
24.23 |
|
|
|
| 2 |
A1 |
1520 |
1520 |
2.94 |
|
|
|
| 3 |
A1 |
1103 |
1103 |
9.00 |
|
|
|
| 4 |
B1 |
1033 |
1033 |
40.49 |
|
|
|
| 5 |
B2 |
3198 |
3198 |
5.43 |
|
|
|
| 6 |
B2 |
1016 |
1016 |
1.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5490.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5490.8 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.