Vibrational Frequencies calculated at TPSSh/cc-pVDZ
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 |
1844 |
1794 |
0.14 |
|
|
|
2 |
A1 |
1000 |
973 |
39.95 |
|
|
|
3 |
A1 |
401 |
390 |
2.20 |
|
|
|
4 |
A1 |
228 |
222 |
0.08 |
|
|
|
5 |
A2 |
234 |
228 |
0.00 |
|
|
|
6 |
B1 |
132 |
128 |
0.00 |
|
|
|
7 |
B2 |
1786 |
1737 |
555.00 |
|
|
|
8 |
B2 |
704 |
685 |
9.21 |
|
|
|
9 |
B2 |
391 |
380 |
887.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3360.4 cm
-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 3267.7 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.