Vibrational Frequencies calculated at QCISD(T)/6-311+G(3df,2p)
| 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' |
3876 |
3696 |
|
|
|
|
| 2 |
A' |
3539 |
3375 |
|
|
|
|
| 3 |
A' |
3071 |
2929 |
|
|
|
|
| 4 |
A' |
1735 |
1654 |
|
|
|
|
| 5 |
A' |
1416 |
1351 |
|
|
|
|
| 6 |
A' |
1335 |
1274 |
|
|
|
|
| 7 |
A' |
1192 |
1137 |
|
|
|
|
| 8 |
A' |
1061 |
1012 |
|
|
|
|
| 9 |
A' |
610 |
582 |
|
|
|
|
| 10 |
A" |
1026 |
978 |
|
|
|
|
| 11 |
A" |
830 |
792 |
|
|
|
|
| 12 |
A" |
403 |
384 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10047.3 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 9582.1 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.