Vibrational Frequencies calculated at MP2=FULL/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 |
A' |
3667 |
3473 |
24.36 |
72.00 |
0.66 |
0.79 |
| 2 |
A' |
3505 |
3319 |
0.77 |
188.30 |
0.25 |
0.40 |
| 3 |
A' |
2998 |
2839 |
118.89 |
147.76 |
0.46 |
0.63 |
| 4 |
A' |
1773 |
1680 |
18.06 |
12.18 |
0.52 |
0.68 |
| 5 |
A' |
1476 |
1398 |
12.64 |
14.34 |
0.34 |
0.51 |
| 6 |
A' |
1443 |
1366 |
19.82 |
4.99 |
0.34 |
0.50 |
| 7 |
A' |
1107 |
1049 |
22.08 |
5.44 |
0.59 |
0.74 |
| 8 |
A" |
1201 |
1137 |
14.63 |
1.02 |
0.75 |
0.86 |
| 9 |
A" |
847 |
803 |
200.06 |
0.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9008.4 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 8531.9 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.