Vibrational Frequencies calculated at QCISD/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3816 |
3607 |
78.31 |
|
|
|
2 |
A' |
1759 |
1663 |
137.76 |
|
|
|
3 |
A' |
1329 |
1257 |
175.63 |
|
|
|
4 |
A' |
843 |
797 |
161.63 |
|
|
|
5 |
A' |
639 |
604 |
86.36 |
|
|
|
6 |
A" |
554 |
524 |
120.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4469.7 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 4225.6 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.