Vibrational Frequencies calculated at CCSD/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' |
3180 |
2993 |
2.28 |
|
|
|
| 2 |
A' |
3112 |
2929 |
10.86 |
|
|
|
| 3 |
A' |
1983 |
1866 |
256.28 |
|
|
|
| 4 |
A' |
1530 |
1440 |
1.48 |
|
|
|
| 5 |
A' |
1228 |
1156 |
13.80 |
|
|
|
| 6 |
A' |
927 |
872 |
417.99 |
|
|
|
| 7 |
A' |
771 |
725 |
73.13 |
|
|
|
| 8 |
A' |
485 |
456 |
34.12 |
|
|
|
| 9 |
A" |
3291 |
3097 |
1.50 |
|
|
|
| 10 |
A" |
1167 |
1098 |
8.40 |
|
|
|
| 11 |
A" |
977 |
919 |
10.46 |
|
|
|
| 12 |
A" |
338 |
318 |
3.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9493.3 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 8935.1 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.