Vibrational Frequencies calculated at MP2/6-311G*
| 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 |
3167 |
3009 |
0.15 |
77.45 |
0.09 |
0.16 |
| 2 |
A1 |
1458 |
1386 |
0.00 |
15.33 |
0.58 |
0.73 |
| 3 |
A1 |
498 |
474 |
0.27 |
14.63 |
0.10 |
0.19 |
| 4 |
A1 |
122 |
116 |
0.02 |
4.69 |
0.43 |
0.60 |
| 5 |
A2 |
1114 |
1058 |
0.00 |
4.12 |
0.75 |
0.86 |
| 6 |
B1 |
3255 |
3093 |
3.73 |
47.63 |
0.75 |
0.86 |
| 7 |
B1 |
755 |
717 |
11.16 |
1.56 |
0.75 |
0.86 |
| 8 |
B2 |
1207 |
1147 |
99.05 |
0.04 |
0.75 |
0.86 |
| 9 |
B2 |
603 |
573 |
33.70 |
8.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6089.4 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 5786.8 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.