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 |
3142 |
3031 |
6.78 |
|
|
|
2 |
A1 |
1459 |
1408 |
0.00 |
|
|
|
3 |
A1 |
726 |
701 |
11.39 |
|
|
|
4 |
A1 |
290 |
279 |
0.50 |
|
|
|
5 |
A2 |
1186 |
1144 |
0.00 |
|
|
|
6 |
B1 |
3225 |
3111 |
0.04 |
|
|
|
7 |
B1 |
909 |
877 |
0.90 |
|
|
|
8 |
B2 |
1298 |
1252 |
41.54 |
|
|
|
9 |
B2 |
787 |
759 |
116.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6511.6 cm
-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 6280.4 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.