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 |
3499 |
3110 |
0.18 |
|
|
|
| 2 |
A1 |
1716 |
1526 |
11.09 |
|
|
|
| 3 |
A1 |
1295 |
1151 |
0.04 |
|
|
|
| 4 |
A1 |
669 |
595 |
7.63 |
|
|
|
| 5 |
A1 |
108 |
96 |
0.13 |
|
|
|
| 6 |
A2 |
1007 |
895 |
0.00 |
|
|
|
| 7 |
A2 |
397 |
353 |
0.00 |
|
|
|
| 8 |
B1 |
740 |
658 |
11.96 |
|
|
|
| 9 |
B2 |
3478 |
3092 |
21.74 |
|
|
|
| 10 |
B2 |
1457 |
1295 |
69.42 |
|
|
|
| 11 |
B2 |
868 |
772 |
17.67 |
|
|
|
| 12 |
B2 |
523 |
465 |
3.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7878.7 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 7003.4 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.