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 |
3190 |
2964 |
6.70 |
|
|
|
| 2 |
A1 |
2851 |
2649 |
16.62 |
|
|
|
| 3 |
A1 |
1540 |
1431 |
50.21 |
|
|
|
| 4 |
A1 |
1323 |
1229 |
3.52 |
|
|
|
| 5 |
B1 |
761 |
707 |
101.60 |
|
|
|
| 6 |
B1 |
644 |
598 |
1.70 |
|
|
|
| 7 |
B2 |
3264 |
3032 |
0.10 |
|
|
|
| 8 |
B2 |
942 |
875 |
48.74 |
|
|
|
| 9 |
B2 |
448 |
416 |
1.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7480.7 cm
-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 6950.3 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.