Vibrational Frequencies calculated at CISD/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 |
A' |
4004 |
3723 |
51.49 |
|
|
|
2 |
A' |
3587 |
3335 |
0.56 |
|
|
|
3 |
A' |
1733 |
1611 |
15.78 |
|
|
|
4 |
A' |
1463 |
1361 |
29.37 |
|
|
|
5 |
A' |
1198 |
1114 |
138.64 |
|
|
|
6 |
A' |
1031 |
959 |
12.99 |
|
|
|
7 |
A" |
3670 |
3412 |
2.01 |
|
|
|
8 |
A" |
1389 |
1291 |
0.19 |
|
|
|
9 |
A" |
429 |
399 |
178.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9251.4 cm
-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 8601.9 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.