Vibrational Frequencies calculated at CID/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 |
A1 |
3702 |
3440 |
23.48 |
|
|
|
| 2 |
A1 |
2598 |
2414 |
101.36 |
|
|
|
| 3 |
A1 |
1748 |
1624 |
88.12 |
|
|
|
| 4 |
A1 |
1397 |
1298 |
65.24 |
|
|
|
| 5 |
A1 |
1179 |
1095 |
0.47 |
|
|
|
| 6 |
A2 |
892 |
828 |
0.00 |
|
|
|
| 7 |
B1 |
1043 |
969 |
32.95 |
|
|
|
| 8 |
B1 |
619 |
575 |
257.08 |
|
|
|
| 9 |
B2 |
3800 |
3531 |
22.12 |
|
|
|
| 10 |
B2 |
2675 |
2485 |
176.57 |
|
|
|
| 11 |
B2 |
1180 |
1096 |
44.88 |
|
|
|
| 12 |
B2 |
771 |
716 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10801.9 cm
-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 10036.1 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.