Vibrational Frequencies calculated at TPSSh/aug-cc-pVTZ
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 |
2966 |
2863 |
0.41 |
|
|
|
2 |
A1 |
1702 |
1643 |
1.06 |
|
|
|
3 |
A1 |
1384 |
1336 |
14.87 |
|
|
|
4 |
B1 |
991 |
956 |
35.23 |
|
|
|
5 |
B2 |
3021 |
2916 |
10.75 |
|
|
|
6 |
B2 |
930 |
898 |
8.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5496.9 cm
-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 5305.6 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.