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 |
3179 |
3042 |
3.02 |
179.60 |
0.10 |
0.18 |
| 2 |
A1 |
1583 |
1514 |
0.12 |
7.17 |
0.71 |
0.83 |
| 3 |
A1 |
1269 |
1214 |
4.00 |
13.56 |
0.11 |
0.19 |
| 4 |
A1 |
1155 |
1105 |
5.92 |
9.78 |
0.30 |
0.46 |
| 5 |
A1 |
804 |
769 |
34.00 |
12.90 |
0.66 |
0.80 |
| 6 |
A2 |
3266 |
3125 |
0.00 |
94.37 |
0.75 |
0.86 |
| 7 |
A2 |
1231 |
1178 |
0.00 |
5.83 |
0.75 |
0.86 |
| 8 |
A2 |
1012 |
968 |
0.00 |
0.01 |
0.75 |
0.86 |
| 9 |
B1 |
3283 |
3142 |
39.76 |
11.79 |
0.75 |
0.86 |
| 10 |
B1 |
1112 |
1064 |
1.31 |
17.63 |
0.75 |
0.86 |
| 11 |
B1 |
852 |
815 |
0.03 |
10.37 |
0.75 |
0.86 |
| 12 |
B2 |
3168 |
3031 |
17.98 |
6.81 |
0.75 |
0.86 |
| 13 |
B2 |
1567 |
1500 |
0.00 |
5.24 |
0.75 |
0.86 |
| 14 |
B2 |
1167 |
1116 |
8.53 |
3.23 |
0.75 |
0.86 |
| 15 |
B2 |
710 |
680 |
2.60 |
7.85 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12678.9 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 12131.2 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.