Vibrational Frequencies calculated at QCISD/6-31G**
| 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' |
1836 |
1728 |
280.97 |
|
|
|
| 2 |
A' |
1745 |
1643 |
316.44 |
|
|
|
| 3 |
A' |
1388 |
1307 |
187.81 |
|
|
|
| 4 |
A' |
804 |
757 |
30.42 |
|
|
|
| 5 |
A' |
707 |
666 |
21.83 |
|
|
|
| 6 |
A' |
320 |
301 |
22.88 |
|
|
|
| 7 |
A' |
252 |
237 |
3.95 |
|
|
|
| 8 |
A" |
509 |
479 |
10.96 |
|
|
|
| 9 |
A" |
141 |
133 |
0.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3850.6 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 3625.0 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.