Vibrational Frequencies calculated at MP2/6-31G**
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 |
3160 |
2959 |
47.51 |
93.99 |
0.11 |
0.20 |
2 |
A1 |
1612 |
1510 |
5.80 |
8.14 |
0.74 |
0.85 |
3 |
A1 |
1149 |
1076 |
97.87 |
4.69 |
0.20 |
0.33 |
4 |
A1 |
523 |
490 |
5.33 |
1.71 |
0.72 |
0.84 |
5 |
A2 |
1307 |
1224 |
0.00 |
12.76 |
0.75 |
0.86 |
6 |
B1 |
3245 |
3039 |
61.10 |
42.59 |
0.75 |
0.86 |
7 |
B1 |
1219 |
1142 |
22.19 |
2.35 |
0.75 |
0.86 |
8 |
B2 |
1527 |
1430 |
47.31 |
4.86 |
0.75 |
0.86 |
9 |
B2 |
1164 |
1090 |
202.09 |
3.51 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7453.5 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 6980.2 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.