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' |
3410 |
3311 |
|
|
|
|
| 2 |
A' |
3163 |
3072 |
|
|
|
|
| 3 |
A' |
3053 |
2965 |
|
|
|
|
| 4 |
A' |
1655 |
1607 |
|
|
|
|
| 5 |
A' |
1467 |
1425 |
|
|
|
|
| 6 |
A' |
1371 |
1332 |
|
|
|
|
| 7 |
A' |
1063 |
1032 |
|
|
|
|
| 8 |
A" |
1138 |
1105 |
|
|
|
|
| 9 |
A" |
1057 |
1027 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8688.5 cm
-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 8438.3 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.