Vibrational Frequencies calculated at CCSD/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' |
3629 |
3469 |
30.85 |
|
|
|
| 2 |
A' |
3494 |
3339 |
0.03 |
|
|
|
| 3 |
A' |
2948 |
2818 |
96.93 |
|
|
|
| 4 |
A' |
1711 |
1636 |
26.65 |
|
|
|
| 5 |
A' |
1443 |
1379 |
23.62 |
|
|
|
| 6 |
A' |
1413 |
1350 |
14.31 |
|
|
|
| 7 |
A' |
1080 |
1032 |
18.25 |
|
|
|
| 8 |
A" |
1158 |
1107 |
10.76 |
|
|
|
| 9 |
A" |
786 |
751 |
153.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8830.4 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 8440.0 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.