Vibrational Frequencies calculated at MP2=FULL/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 |
3180 |
2997 |
9.25 |
176.64 |
0.10 |
0.18 |
| 2 |
A1 |
1599 |
1506 |
2.45 |
3.95 |
0.75 |
0.86 |
| 3 |
A1 |
1334 |
1257 |
8.86 |
20.63 |
0.15 |
0.26 |
| 4 |
A1 |
1188 |
1119 |
0.12 |
3.12 |
0.39 |
0.56 |
| 5 |
A1 |
922 |
869 |
56.27 |
11.11 |
0.75 |
0.85 |
| 6 |
A2 |
3265 |
3077 |
0.00 |
95.00 |
0.75 |
0.86 |
| 7 |
A2 |
1215 |
1144 |
0.00 |
5.00 |
0.75 |
0.86 |
| 8 |
A2 |
1067 |
1005 |
0.00 |
0.11 |
0.75 |
0.86 |
| 9 |
B1 |
3279 |
3090 |
43.27 |
13.03 |
0.75 |
0.86 |
| 10 |
B1 |
1189 |
1120 |
2.34 |
14.84 |
0.75 |
0.86 |
| 11 |
B1 |
844 |
795 |
0.02 |
8.77 |
0.75 |
0.86 |
| 12 |
B2 |
3173 |
2989 |
27.26 |
8.11 |
0.75 |
0.86 |
| 13 |
B2 |
1561 |
1470 |
0.62 |
6.28 |
0.75 |
0.86 |
| 14 |
B2 |
1169 |
1101 |
3.03 |
3.63 |
0.75 |
0.86 |
| 15 |
B2 |
873 |
823 |
10.29 |
4.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12928.4 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 12181.1 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.