Vibrational Frequencies calculated at QCISD(T)/6-311G*
| 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' |
3610 |
3475 |
|
|
|
|
| 2 |
A' |
3446 |
3318 |
|
|
|
|
| 3 |
A' |
2885 |
2778 |
|
|
|
|
| 4 |
A' |
1760 |
1695 |
|
|
|
|
| 5 |
A' |
1438 |
1384 |
|
|
|
|
| 6 |
A' |
1416 |
1364 |
|
|
|
|
| 7 |
A' |
1090 |
1049 |
|
|
|
|
| 8 |
A" |
1160 |
1117 |
|
|
|
|
| 9 |
A" |
805 |
775 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8805.1 cm
-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 8477.5 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.