Vibrational Frequencies calculated at CISD/6-31G*
| 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 |
3218 |
2979 |
5.09 |
|
|
|
| 2 |
A1 |
2898 |
2683 |
21.91 |
|
|
|
| 3 |
A1 |
1560 |
1444 |
42.13 |
|
|
|
| 4 |
A1 |
1337 |
1238 |
1.91 |
|
|
|
| 5 |
B1 |
765 |
708 |
86.06 |
|
|
|
| 6 |
B1 |
599 |
555 |
1.39 |
|
|
|
| 7 |
B2 |
3288 |
3044 |
0.00 |
|
|
|
| 8 |
B2 |
940 |
870 |
49.81 |
|
|
|
| 9 |
B2 |
448 |
415 |
1.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7525.7 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 6967.3 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.