Vibrational Frequencies calculated at QCISD/TZVP
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' |
3268 |
3122 |
2.51 |
|
|
|
2 |
A' |
3172 |
3030 |
5.98 |
|
|
|
3 |
A' |
2389 |
2282 |
114.61 |
|
|
|
4 |
A' |
1493 |
1426 |
0.72 |
|
|
|
5 |
A' |
1055 |
1008 |
29.56 |
|
|
|
6 |
A' |
985 |
941 |
0.73 |
|
|
|
7 |
A' |
763 |
729 |
0.57 |
|
|
|
8 |
A" |
913 |
873 |
41.67 |
|
|
|
9 |
A" |
849 |
812 |
33.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7443.3 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 7110.6 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.