Vibrational Frequencies calculated at QCISD(T)/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' |
3798 |
3714 |
|
|
|
|
| 2 |
A' |
3152 |
3082 |
|
|
|
|
| 3 |
A' |
1741 |
1703 |
|
|
|
|
| 4 |
A' |
1347 |
1317 |
|
|
|
|
| 5 |
A' |
1034 |
1011 |
|
|
|
|
| 6 |
A' |
902 |
882 |
|
|
|
|
| 7 |
A' |
622 |
609 |
|
|
|
|
| 8 |
A' |
335 |
328 |
|
|
|
|
| 9 |
A" |
3242 |
3170 |
|
|
|
|
| 10 |
A" |
791 |
774 |
|
|
|
|
| 11 |
A" |
604 |
591 |
|
|
|
|
| 12 |
A" |
320 |
313 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8944.4 cm
-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 8745.9 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.