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 |
3345 |
3179 |
0.08 |
149.05 |
0.15 |
0.26 |
| 2 |
A1 |
3106 |
2952 |
54.71 |
132.28 |
0.15 |
0.26 |
| 3 |
A1 |
1689 |
1605 |
14.89 |
22.05 |
0.17 |
0.29 |
| 4 |
A1 |
1540 |
1463 |
1.70 |
14.36 |
0.23 |
0.38 |
| 5 |
A1 |
1179 |
1120 |
0.25 |
10.51 |
0.16 |
0.27 |
| 6 |
A1 |
940 |
894 |
4.72 |
5.99 |
0.55 |
0.71 |
| 7 |
A2 |
1032 |
981 |
0.00 |
8.63 |
0.75 |
0.86 |
| 8 |
A2 |
839 |
798 |
0.00 |
0.00 |
0.75 |
0.86 |
| 9 |
B1 |
3187 |
3028 |
43.86 |
88.49 |
0.75 |
0.86 |
| 10 |
B1 |
1127 |
1071 |
1.66 |
2.22 |
0.75 |
0.86 |
| 11 |
B1 |
587 |
558 |
79.72 |
0.93 |
0.75 |
0.86 |
| 12 |
B2 |
3299 |
3135 |
0.47 |
74.61 |
0.75 |
0.86 |
| 13 |
B2 |
1083 |
1029 |
26.80 |
0.24 |
0.75 |
0.86 |
| 14 |
B2 |
1040 |
988 |
31.92 |
0.02 |
0.75 |
0.86 |
| 15 |
B2 |
805 |
765 |
12.41 |
15.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12399.5 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 11782.0 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.