Vibrational Frequencies calculated at MP2=FULL/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 |
1783 |
1690 |
101.67 |
|
|
|
| 2 |
A1 |
1038 |
984 |
112.22 |
|
|
|
| 3 |
A1 |
610 |
579 |
3.44 |
|
|
|
| 4 |
A1 |
425 |
403 |
0.93 |
|
|
|
| 5 |
A1 |
262 |
248 |
0.11 |
|
|
|
| 6 |
A2 |
161 |
153 |
0.00 |
|
|
|
| 7 |
B1 |
630 |
597 |
17.27 |
|
|
|
| 8 |
B1 |
336 |
319 |
0.11 |
|
|
|
| 9 |
B2 |
1373 |
1302 |
83.04 |
|
|
|
| 10 |
B2 |
975 |
924 |
96.19 |
|
|
|
| 11 |
B2 |
468 |
443 |
1.60 |
|
|
|
| 12 |
B2 |
185 |
175 |
3.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4123.1 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 3908.7 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.