Vibrational Frequencies calculated at wB97X-D/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 |
3158 |
3019 |
12.36 |
|
|
|
2 |
A1 |
2830 |
2705 |
20.51 |
|
|
|
3 |
A1 |
1523 |
1456 |
58.88 |
|
|
|
4 |
A1 |
1279 |
1223 |
7.30 |
|
|
|
5 |
B1 |
748 |
715 |
87.62 |
|
|
|
6 |
B1 |
663 |
633 |
0.08 |
|
|
|
7 |
B2 |
3229 |
3087 |
1.77 |
|
|
|
8 |
B2 |
898 |
859 |
43.82 |
|
|
|
9 |
B2 |
410 |
392 |
1.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7368.9 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 7044.6 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.