Vibrational Frequencies calculated at QCISD/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 |
3099 |
2986 |
27.09 |
|
|
|
2 |
A1 |
1571 |
1514 |
2.29 |
|
|
|
3 |
A1 |
1038 |
1001 |
77.65 |
|
|
|
4 |
A1 |
468 |
451 |
10.04 |
|
|
|
5 |
A2 |
1246 |
1200 |
0.00 |
|
|
|
6 |
B1 |
3181 |
3065 |
41.58 |
|
|
|
7 |
B1 |
1145 |
1103 |
18.57 |
|
|
|
8 |
B2 |
1466 |
1413 |
31.37 |
|
|
|
9 |
B2 |
1075 |
1036 |
153.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7144.5 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 6884.4 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.