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 |
A' |
3704 |
3579 |
7.44 |
83.34 |
0.29 |
0.45 |
| 2 |
A' |
3200 |
3092 |
48.64 |
69.83 |
0.61 |
0.76 |
| 3 |
A' |
3031 |
2929 |
72.46 |
149.33 |
0.05 |
0.09 |
| 4 |
A' |
1528 |
1476 |
4.77 |
19.51 |
0.75 |
0.86 |
| 5 |
A' |
1490 |
1440 |
4.58 |
6.22 |
0.70 |
0.82 |
| 6 |
A' |
1347 |
1302 |
18.32 |
10.56 |
0.71 |
0.83 |
| 7 |
A' |
1049 |
1013 |
31.12 |
6.78 |
0.56 |
0.72 |
| 8 |
A' |
967 |
935 |
83.28 |
13.78 |
0.27 |
0.42 |
| 9 |
A" |
3126 |
3020 |
108.28 |
60.88 |
0.75 |
0.86 |
| 10 |
A" |
1517 |
1466 |
2.68 |
20.35 |
0.75 |
0.86 |
| 11 |
A" |
1139 |
1101 |
0.16 |
14.16 |
0.75 |
0.86 |
| 12 |
A" |
330 |
319 |
188.25 |
7.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11214.0 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 10836.1 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.