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 |
3726 |
3464 |
30.79 |
|
|
|
2 |
A |
1325 |
1232 |
0.02 |
|
|
|
3 |
A |
977 |
908 |
10.64 |
|
|
|
4 |
A |
789 |
733 |
95.32 |
|
|
|
5 |
A |
562 |
523 |
0.00 |
|
|
|
6 |
B |
3722 |
3461 |
159.92 |
|
|
|
7 |
B |
2282 |
2122 |
760.94 |
|
|
|
8 |
B |
968 |
900 |
464.73 |
|
|
|
9 |
B |
563 |
524 |
95.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7456.8 cm
-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 6933.3 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.