Vibrational Frequencies calculated at QCISD/6-311G*
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 |
3138 |
3004 |
6.40 |
|
|
|
2 |
A1 |
2806 |
2687 |
15.54 |
|
|
|
3 |
A1 |
1505 |
1441 |
46.31 |
|
|
|
4 |
A1 |
1299 |
1243 |
4.35 |
|
|
|
5 |
B1 |
732 |
701 |
97.56 |
|
|
|
6 |
B1 |
597 |
572 |
1.89 |
|
|
|
7 |
B2 |
3211 |
3074 |
0.03 |
|
|
|
8 |
B2 |
925 |
886 |
43.14 |
|
|
|
9 |
B2 |
436 |
417 |
2.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7324.6 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 7012.6 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.