Vibrational Frequencies calculated at MP2/CEP-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 |
3166 |
3006 |
15.74 |
204.40 |
0.10 |
0.19 |
| 2 |
A1 |
1565 |
1486 |
2.65 |
6.76 |
0.31 |
0.47 |
| 3 |
A1 |
1307 |
1241 |
7.91 |
29.11 |
0.17 |
0.29 |
| 4 |
A1 |
1160 |
1102 |
0.16 |
3.60 |
0.25 |
0.39 |
| 5 |
A1 |
901 |
856 |
80.60 |
10.99 |
0.71 |
0.83 |
| 6 |
A2 |
3264 |
3099 |
0.00 |
87.17 |
0.75 |
0.86 |
| 7 |
A2 |
1181 |
1121 |
0.00 |
3.38 |
0.75 |
0.86 |
| 8 |
A2 |
1041 |
988 |
0.00 |
0.04 |
0.75 |
0.86 |
| 9 |
B1 |
3281 |
3115 |
63.03 |
14.71 |
0.75 |
0.86 |
| 10 |
B1 |
1158 |
1099 |
2.39 |
10.90 |
0.75 |
0.86 |
| 11 |
B1 |
822 |
781 |
0.39 |
6.97 |
0.75 |
0.86 |
| 12 |
B2 |
3157 |
2998 |
45.42 |
10.52 |
0.75 |
0.86 |
| 13 |
B2 |
1521 |
1444 |
0.20 |
4.86 |
0.75 |
0.86 |
| 14 |
B2 |
1124 |
1067 |
2.56 |
1.00 |
0.75 |
0.86 |
| 15 |
B2 |
846 |
803 |
8.22 |
8.71 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12747.4 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 12102.4 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.