Vibrational Frequencies calculated at CCSD=FULL/cc-pVQZ
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' |
3451 |
3451 |
2.15 |
|
|
|
2 |
A' |
1367 |
1367 |
52.18 |
|
|
|
3 |
A' |
1058 |
1058 |
26.57 |
|
|
|
4 |
A' |
534 |
534 |
2.40 |
|
|
|
5 |
A" |
1515 |
1515 |
19.46 |
|
|
|
6 |
A" |
997 |
997 |
146.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4461.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4461.2 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.