Vibrational Frequencies calculated at CCD/aug-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 |
3199 |
3086 |
47.99 |
|
|
|
2 |
A1 |
1746 |
1684 |
0.13 |
|
|
|
3 |
A1 |
1645 |
1587 |
10.66 |
|
|
|
4 |
B1 |
1016 |
980 |
117.71 |
|
|
|
5 |
B2 |
3256 |
3140 |
19.94 |
|
|
|
6 |
B2 |
1340 |
1293 |
3.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6100.8 cm
-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 5884.3 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.