Vibrational Frequencies calculated at MP2/6-311+G(3df,2p)
| 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' |
3641 |
3435 |
39.45 |
60.98 |
0.70 |
0.83 |
| 2 |
A' |
3491 |
3293 |
0.02 |
216.16 |
0.18 |
0.31 |
| 3 |
A' |
3002 |
2832 |
81.47 |
134.32 |
0.48 |
0.65 |
| 4 |
A' |
1699 |
1603 |
22.76 |
9.01 |
0.71 |
0.83 |
| 5 |
A' |
1461 |
1378 |
14.50 |
20.86 |
0.18 |
0.31 |
| 6 |
A' |
1406 |
1326 |
17.05 |
2.76 |
0.14 |
0.24 |
| 7 |
A' |
1080 |
1019 |
19.67 |
5.22 |
0.35 |
0.51 |
| 8 |
A" |
1181 |
1114 |
9.95 |
0.29 |
0.75 |
0.86 |
| 9 |
A" |
829 |
782 |
151.22 |
0.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8894.2 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 8390.8 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.