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 |
3303 |
3058 |
25.87 |
|
|
|
2 |
A1 |
2300 |
2129 |
620.86 |
|
|
|
3 |
A1 |
1494 |
1383 |
13.45 |
|
|
|
4 |
A1 |
1218 |
1128 |
7.50 |
|
|
|
5 |
B1 |
647 |
599 |
118.15 |
|
|
|
6 |
B1 |
563 |
521 |
47.48 |
|
|
|
7 |
B2 |
3404 |
3151 |
5.12 |
|
|
|
8 |
B2 |
1052 |
974 |
8.43 |
|
|
|
9 |
B2 |
458 |
424 |
4.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7219.1 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 6683.4 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.