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 |
A |
3888 |
3675 |
45.36 |
|
|
|
| 2 |
A |
3238 |
3062 |
29.42 |
|
|
|
| 3 |
A |
3137 |
2966 |
53.49 |
|
|
|
| 4 |
A |
1583 |
1496 |
3.93 |
|
|
|
| 5 |
A |
1476 |
1395 |
48.60 |
|
|
|
| 6 |
A |
1415 |
1338 |
13.65 |
|
|
|
| 7 |
A |
1283 |
1213 |
6.55 |
|
|
|
| 8 |
A |
1166 |
1103 |
155.04 |
|
|
|
| 9 |
A |
1086 |
1027 |
103.99 |
|
|
|
| 10 |
A |
1017 |
962 |
153.48 |
|
|
|
| 11 |
A |
543 |
513 |
45.34 |
|
|
|
| 12 |
A |
396 |
374 |
133.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10113.9 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 9561.6 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.