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' |
3357 |
3170 |
0.17 |
35.29 |
0.71 |
0.83 |
| 2 |
A' |
3269 |
3088 |
7.23 |
105.60 |
0.22 |
0.36 |
| 3 |
A' |
3243 |
3063 |
2.37 |
35.50 |
0.15 |
0.27 |
| 4 |
A' |
1729 |
1633 |
92.60 |
8.02 |
0.06 |
0.12 |
| 5 |
A' |
1435 |
1356 |
4.10 |
1.96 |
0.61 |
0.76 |
| 6 |
A' |
1357 |
1282 |
4.01 |
14.87 |
0.56 |
0.72 |
| 7 |
A' |
1203 |
1137 |
81.35 |
2.40 |
0.08 |
0.15 |
| 8 |
A' |
957 |
904 |
24.36 |
3.93 |
0.35 |
0.51 |
| 9 |
A' |
481 |
454 |
3.82 |
1.14 |
0.60 |
0.75 |
| 10 |
A" |
998 |
943 |
23.92 |
0.30 |
0.75 |
0.86 |
| 11 |
A" |
878 |
830 |
44.66 |
0.70 |
0.75 |
0.86 |
| 12 |
A" |
752 |
711 |
0.96 |
5.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9829.9 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 9284.3 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.