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' |
3804 |
3695 |
|
|
|
|
| 2 |
A' |
3258 |
3164 |
|
|
|
|
| 3 |
A' |
3119 |
3029 |
|
|
|
|
| 4 |
A' |
1666 |
1618 |
|
|
|
|
| 5 |
A' |
1440 |
1399 |
|
|
|
|
| 6 |
A' |
1341 |
1302 |
|
|
|
|
| 7 |
A' |
1161 |
1128 |
|
|
|
|
| 8 |
A' |
878 |
853 |
|
|
|
|
| 9 |
A' |
522 |
507 |
|
|
|
|
| 10 |
A" |
945 |
918 |
|
|
|
|
| 11 |
A" |
772 |
750 |
|
|
|
|
| 12 |
A" |
402 |
390 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9654.5 cm
-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 9376.5 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.