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 |
A' |
3300 |
3180 |
8.62 |
|
|
|
2 |
A' |
1030 |
993 |
42.73 |
|
|
|
3 |
A' |
502 |
483 |
4.40 |
|
|
|
4 |
A' |
234 |
226 |
0.04 |
|
|
|
5 |
A" |
1271 |
1225 |
0.60 |
|
|
|
6 |
A" |
573 |
552 |
50.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3455.1 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 3329.4 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.