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 |
3277 |
2913 |
19.42 |
34.72 |
0.15 |
0.26 |
| 2 |
A1 |
1708 |
1518 |
2.68 |
13.64 |
0.73 |
0.84 |
| 3 |
A1 |
1203 |
1070 |
16.16 |
3.94 |
0.22 |
0.36 |
| 4 |
A1 |
505 |
449 |
5.29 |
1.52 |
0.73 |
0.84 |
| 5 |
A2 |
1344 |
1195 |
0.00 |
11.66 |
0.75 |
0.86 |
| 6 |
B1 |
3378 |
3003 |
22.69 |
27.52 |
0.75 |
0.86 |
| 7 |
B1 |
1178 |
1047 |
19.41 |
1.80 |
0.75 |
0.86 |
| 8 |
B2 |
1590 |
1413 |
37.76 |
2.48 |
0.75 |
0.86 |
| 9 |
B2 |
1286 |
1143 |
19.52 |
4.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7733.8 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 6874.6 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.