Vibrational Frequencies calculated at MP2/6-31G
| 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' |
3373 |
3227 |
15.85 |
|
|
|
| 2 |
A' |
3225 |
3086 |
35.15 |
|
|
|
| 3 |
A' |
3089 |
2956 |
42.42 |
|
|
|
| 4 |
A' |
1670 |
1598 |
4.93 |
|
|
|
| 5 |
A' |
1503 |
1438 |
1.09 |
|
|
|
| 6 |
A' |
1378 |
1319 |
45.80 |
|
|
|
| 7 |
A' |
1093 |
1046 |
53.27 |
|
|
|
| 8 |
A" |
1186 |
1134 |
65.79 |
|
|
|
| 9 |
A" |
1110 |
1062 |
13.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8813.3 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 8432.6 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.