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' |
3243 |
3063 |
9.38 |
|
|
|
| 2 |
A' |
3156 |
2981 |
14.69 |
|
|
|
| 3 |
A' |
3070 |
2900 |
15.41 |
|
|
|
| 4 |
A' |
1518 |
1433 |
3.74 |
|
|
|
| 5 |
A' |
1501 |
1418 |
1.88 |
|
|
|
| 6 |
A' |
1428 |
1349 |
1.22 |
|
|
|
| 7 |
A' |
1093 |
1033 |
0.06 |
|
|
|
| 8 |
A' |
999 |
943 |
0.41 |
|
|
|
| 9 |
A' |
452 |
427 |
47.91 |
|
|
|
| 10 |
A" |
3357 |
3170 |
7.09 |
|
|
|
| 11 |
A" |
3202 |
3025 |
11.98 |
|
|
|
| 12 |
A" |
1522 |
1438 |
4.13 |
|
|
|
| 13 |
A" |
1219 |
1151 |
2.40 |
|
|
|
| 14 |
A" |
820 |
774 |
2.07 |
|
|
|
| 15 |
A" |
152 |
143 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13365.8 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 12624.0 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.