Vibrational Frequencies calculated at CCSD(T)=FULL/aug-cc-pVDZ
| 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' |
3141 |
3051 |
|
|
|
|
| 2 |
A' |
1453 |
1411 |
|
|
|
|
| 3 |
A' |
1136 |
1104 |
|
|
|
|
| 4 |
A' |
632 |
614 |
|
|
|
|
| 5 |
A" |
3302 |
3207 |
|
|
|
|
| 6 |
A" |
1160 |
1127 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5412.4 cm
-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 5256.5 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.