Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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' |
3660 |
3457 |
28.75 |
71.16 |
0.66 |
0.79 |
| 2 |
A' |
3514 |
3319 |
0.33 |
160.90 |
0.20 |
0.34 |
| 3 |
A' |
3017 |
2850 |
92.16 |
106.41 |
0.40 |
0.57 |
| 4 |
A' |
1701 |
1606 |
16.27 |
12.09 |
0.51 |
0.67 |
| 5 |
A' |
1464 |
1383 |
12.07 |
16.09 |
0.30 |
0.46 |
| 6 |
A' |
1418 |
1339 |
14.56 |
5.51 |
0.53 |
0.69 |
| 7 |
A' |
1077 |
1018 |
20.10 |
4.99 |
0.56 |
0.72 |
| 8 |
A" |
1194 |
1128 |
10.18 |
0.93 |
0.75 |
0.86 |
| 9 |
A" |
826 |
780 |
157.91 |
0.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8936.0 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 8440.1 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.