Vibrational Frequencies calculated at CID/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 |
A1 |
1914 |
1768 |
12.40 |
|
|
|
| 2 |
A1 |
1279 |
1182 |
314.37 |
|
|
|
| 3 |
A1 |
604 |
558 |
0.36 |
|
|
|
| 4 |
A1 |
350 |
324 |
3.02 |
|
|
|
| 5 |
A1 |
178 |
164 |
1.40 |
|
|
|
| 6 |
A2 |
599 |
553 |
0.00 |
|
|
|
| 7 |
A2 |
160 |
148 |
0.00 |
|
|
|
| 8 |
B1 |
374 |
345 |
2.23 |
|
|
|
| 9 |
B2 |
1325 |
1224 |
24.99 |
|
|
|
| 10 |
B2 |
1031 |
952 |
191.61 |
|
|
|
| 11 |
B2 |
460 |
425 |
0.28 |
|
|
|
| 12 |
B2 |
439 |
406 |
1.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4356.2 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 4023.8 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.