Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
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 |
2291 |
2170 |
53.50 |
|
|
|
2 |
A1 |
1638 |
1552 |
29.26 |
|
|
|
3 |
A1 |
975 |
924 |
61.43 |
|
|
|
4 |
A1 |
702 |
665 |
40.99 |
|
|
|
5 |
A2 |
867 |
821 |
0.00 |
|
|
|
6 |
B1 |
1658 |
1571 |
61.17 |
|
|
|
7 |
B1 |
891 |
845 |
116.52 |
|
|
|
8 |
B2 |
2294 |
2174 |
104.64 |
|
|
|
9 |
B2 |
769 |
728 |
88.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6042.5 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 5724.6 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.