Vibrational Frequencies calculated at QCISD/6-31+G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3537 |
3343 |
0.02 |
|
|
|
| 2 |
A1 |
2673 |
2527 |
1083.17 |
|
|
|
| 3 |
A1 |
1178 |
1114 |
165.77 |
|
|
|
| 4 |
A1 |
172 |
163 |
12.43 |
|
|
|
| 5 |
E |
3677 |
3476 |
9.10 |
|
|
|
| 5 |
E |
3677 |
3476 |
9.10 |
|
|
|
| 6 |
E |
1702 |
1609 |
27.06 |
|
|
|
| 6 |
E |
1702 |
1609 |
27.06 |
|
|
|
| 7 |
E |
698 |
660 |
81.31 |
|
|
|
| 7 |
E |
698 |
660 |
81.31 |
|
|
|
| 8 |
E |
233 |
220 |
19.47 |
|
|
|
| 8 |
E |
233 |
220 |
19.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10090.7 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 9539.8 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.