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 |
A' |
3219 |
3061 |
0.98 |
|
|
|
| 2 |
A' |
1375 |
1308 |
13.60 |
|
|
|
| 3 |
A' |
1142 |
1086 |
172.12 |
|
|
|
| 4 |
A' |
765 |
728 |
32.60 |
|
|
|
| 5 |
A' |
473 |
450 |
1.15 |
|
|
|
| 6 |
A' |
285 |
271 |
0.05 |
|
|
|
| 7 |
A" |
1305 |
1241 |
52.62 |
|
|
|
| 8 |
A" |
856 |
814 |
202.51 |
|
|
|
| 9 |
A" |
382 |
363 |
0.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4900.4 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 4660.2 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.