Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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 |
3495 |
3107 |
0.93 |
|
|
|
| 2 |
A1 |
1829 |
1626 |
7.69 |
|
|
|
| 3 |
A1 |
1358 |
1207 |
7.04 |
|
|
|
| 4 |
A1 |
1089 |
968 |
5.82 |
|
|
|
| 5 |
A1 |
226 |
201 |
0.86 |
|
|
|
| 6 |
A2 |
926 |
823 |
0.00 |
|
|
|
| 7 |
A2 |
487 |
433 |
0.00 |
|
|
|
| 8 |
B1 |
802 |
713 |
6.79 |
|
|
|
| 9 |
B2 |
3474 |
3088 |
12.62 |
|
|
|
| 10 |
B2 |
1598 |
1420 |
31.21 |
|
|
|
| 11 |
B2 |
1237 |
1100 |
12.23 |
|
|
|
| 12 |
B2 |
780 |
694 |
11.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8650.4 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 7689.4 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.