Vibrational Frequencies calculated at CCSD/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 |
A |
3892 |
3714 |
47.74 |
|
|
|
2 |
A |
3309 |
3159 |
15.42 |
|
|
|
3 |
A |
3167 |
3022 |
22.62 |
|
|
|
4 |
A |
1529 |
1459 |
13.21 |
|
|
|
5 |
A |
1397 |
1334 |
26.54 |
|
|
|
6 |
A |
1217 |
1161 |
98.33 |
|
|
|
7 |
A |
1086 |
1037 |
50.76 |
|
|
|
8 |
A |
711 |
679 |
52.15 |
|
|
|
9 |
A |
443 |
423 |
100.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8375.7 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 7993.8 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.