Vibrational Frequencies calculated at QCISD/aug-cc-pVDZ
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' |
3369 |
3264 |
0.72 |
|
|
|
2 |
A' |
1347 |
1304 |
44.35 |
|
|
|
3 |
A' |
987 |
956 |
29.35 |
|
|
|
4 |
A' |
499 |
483 |
1.77 |
|
|
|
5 |
A" |
1466 |
1420 |
20.38 |
|
|
|
6 |
A" |
918 |
889 |
153.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4292.6 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 4158.2 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.