Vibrational Frequencies calculated at CCD/daug-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' |
3489 |
3489 |
1.02 |
|
|
|
| 2 |
A' |
3179 |
3179 |
22.21 |
|
|
|
| 3 |
A' |
3080 |
3080 |
33.80 |
|
|
|
| 4 |
A' |
1724 |
1724 |
14.55 |
|
|
|
| 5 |
A' |
1503 |
1503 |
6.36 |
|
|
|
| 6 |
A' |
1394 |
1394 |
37.37 |
|
|
|
| 7 |
A' |
1084 |
1084 |
34.28 |
|
|
|
| 8 |
A" |
1174 |
1174 |
42.30 |
|
|
|
| 9 |
A" |
1104 |
1104 |
16.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8865.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8865.5 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.