Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
| 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 |
1710 |
133.72 |
|
|
|
| 2 |
A1 |
1023 |
981 |
165.92 |
|
|
|
| 3 |
A1 |
618 |
593 |
2.45 |
|
|
|
| 4 |
A1 |
433 |
415 |
1.27 |
|
|
|
| 5 |
A1 |
259 |
248 |
0.21 |
|
|
|
| 6 |
A2 |
157 |
150 |
0.00 |
|
|
|
| 7 |
B1 |
571 |
547 |
5.40 |
|
|
|
| 8 |
B1 |
317 |
304 |
0.00 |
|
|
|
| 9 |
B2 |
1311 |
1257 |
141.10 |
|
|
|
| 10 |
B2 |
1007 |
965 |
120.95 |
|
|
|
| 11 |
B2 |
460 |
441 |
0.15 |
|
|
|
| 12 |
B2 |
183 |
175 |
2.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4060.8 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 3894.3 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.