Vibrational Frequencies calculated at MP2/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 |
3398 |
2963 |
0.27 |
34.01 |
0.16 |
0.27 |
| 2 |
A1 |
1621 |
1413 |
0.33 |
13.75 |
0.72 |
0.84 |
| 3 |
A1 |
798 |
696 |
16.20 |
12.74 |
0.12 |
0.22 |
| 4 |
A1 |
288 |
251 |
2.91 |
4.87 |
0.62 |
0.77 |
| 5 |
A2 |
1268 |
1105 |
0.00 |
12.78 |
0.75 |
0.86 |
| 6 |
B1 |
3528 |
3076 |
0.59 |
27.45 |
0.75 |
0.86 |
| 7 |
B1 |
944 |
823 |
0.96 |
2.62 |
0.75 |
0.86 |
| 8 |
B2 |
1399 |
1220 |
47.30 |
1.67 |
0.75 |
0.86 |
| 9 |
B2 |
939 |
819 |
59.50 |
9.51 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7091.6 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 6183.2 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.