Vibrational Frequencies calculated at CCSD=FULL/aug-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 |
A1 |
2022 |
1923 |
476.70 |
|
|
|
2 |
A1 |
1008 |
958 |
61.21 |
|
|
|
3 |
A1 |
597 |
568 |
5.86 |
|
|
|
4 |
B1 |
809 |
769 |
38.78 |
|
|
|
5 |
B2 |
1308 |
1243 |
413.74 |
|
|
|
6 |
B2 |
634 |
603 |
9.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3188.6 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 3032.3 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.