Vibrational Frequencies calculated at CISD/cc-pVTZ
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' |
3322 |
3089 |
0.60 |
|
|
|
2 |
A' |
3255 |
3026 |
2.90 |
|
|
|
3 |
A' |
3158 |
2937 |
3.04 |
|
|
|
4 |
A' |
1760 |
1636 |
2.21 |
|
|
|
5 |
A' |
1448 |
1346 |
8.19 |
|
|
|
6 |
A' |
1109 |
1031 |
8.95 |
|
|
|
7 |
A' |
754 |
702 |
18.21 |
|
|
|
8 |
A" |
1019 |
948 |
72.45 |
|
|
|
9 |
A" |
936 |
871 |
18.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8380.7 cm
-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 7792.4 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.