Vibrational Frequencies calculated at CCSD/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' |
3629 |
3629 |
31.02 |
|
|
|
| 2 |
A' |
3494 |
3494 |
0.04 |
|
|
|
| 3 |
A' |
2947 |
2947 |
97.05 |
|
|
|
| 4 |
A' |
1710 |
1710 |
26.63 |
|
|
|
| 5 |
A' |
1443 |
1443 |
23.61 |
|
|
|
| 6 |
A' |
1412 |
1412 |
14.32 |
|
|
|
| 7 |
A' |
1080 |
1080 |
18.19 |
|
|
|
| 8 |
A" |
1158 |
1158 |
10.76 |
|
|
|
| 9 |
A" |
790 |
790 |
152.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8831.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8831.5 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.