Vibrational Frequencies calculated at QCISD/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' |
3643 |
3475 |
31.27 |
|
|
|
| 2 |
A' |
3504 |
3342 |
0.11 |
|
|
|
| 3 |
A' |
2949 |
2812 |
95.23 |
|
|
|
| 4 |
A' |
1713 |
1634 |
24.74 |
|
|
|
| 5 |
A' |
1439 |
1372 |
21.93 |
|
|
|
| 6 |
A' |
1414 |
1349 |
15.73 |
|
|
|
| 7 |
A' |
1082 |
1032 |
18.70 |
|
|
|
| 8 |
A" |
1155 |
1102 |
10.66 |
|
|
|
| 9 |
A" |
794 |
757 |
154.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8846.9 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 8437.3 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.