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 |
3276 |
2856 |
19.42 |
34.74 |
0.15 |
0.26 |
2 |
A1 |
1707 |
1489 |
2.68 |
13.64 |
0.73 |
0.84 |
3 |
A1 |
1203 |
1049 |
16.17 |
3.94 |
0.22 |
0.36 |
4 |
A1 |
505 |
440 |
5.29 |
1.52 |
0.73 |
0.84 |
5 |
A2 |
1344 |
1172 |
0.00 |
11.66 |
0.75 |
0.86 |
6 |
B1 |
3377 |
2945 |
22.70 |
27.53 |
0.75 |
0.86 |
7 |
B1 |
1178 |
1027 |
19.42 |
1.80 |
0.75 |
0.86 |
8 |
B2 |
1590 |
1386 |
37.74 |
2.49 |
0.75 |
0.86 |
9 |
B2 |
1286 |
1121 |
19.55 |
4.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7732.9 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 6742.3 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.