Vibrational Frequencies calculated at MP4/6-311G*
| 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' |
3825 |
3668 |
|
|
|
|
| 2 |
A' |
3136 |
3008 |
|
|
|
|
| 3 |
A' |
2993 |
2871 |
|
|
|
|
| 4 |
A' |
1536 |
1473 |
|
|
|
|
| 5 |
A' |
1511 |
1449 |
|
|
|
|
| 6 |
A' |
1417 |
1358 |
|
|
|
|
| 7 |
A' |
1095 |
1050 |
|
|
|
|
| 8 |
A' |
1077 |
1033 |
|
|
|
|
| 9 |
A" |
3051 |
2926 |
|
|
|
|
| 10 |
A" |
1521 |
1459 |
|
|
|
|
| 11 |
A" |
1183 |
1135 |
|
|
|
|
| 12 |
A" |
365 |
350 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11355.2 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 10889.6 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.