Vibrational Frequencies calculated at CCD/3-21G*
| 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 |
1092 |
1045 |
192.33 |
|
|
|
| 2 |
A1 |
564 |
539 |
9.08 |
|
|
|
| 3 |
A1 |
273 |
261 |
0.07 |
|
|
|
| 4 |
A1 |
112 |
107 |
0.08 |
|
|
|
| 5 |
A2 |
239 |
228 |
0.00 |
|
|
|
| 6 |
B1 |
745 |
712 |
313.98 |
|
|
|
| 7 |
B1 |
271 |
259 |
1.27 |
|
|
|
| 8 |
B2 |
1200 |
1148 |
73.73 |
|
|
|
| 9 |
B2 |
288 |
275 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2391.2 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 2287.2 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.