Vibrational Frequencies calculated at MP2/6-311+G(3df,2p)
| 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' |
3883 |
3663 |
99.57 |
|
|
|
| 2 |
A' |
3573 |
3371 |
16.95 |
|
|
|
| 3 |
A' |
3104 |
2928 |
38.27 |
|
|
|
| 4 |
A' |
1734 |
1636 |
194.30 |
|
|
|
| 5 |
A' |
1416 |
1336 |
8.05 |
|
|
|
| 6 |
A' |
1331 |
1255 |
169.29 |
|
|
|
| 7 |
A' |
1188 |
1121 |
30.09 |
|
|
|
| 8 |
A' |
1064 |
1004 |
211.27 |
|
|
|
| 9 |
A' |
616 |
581 |
1.50 |
|
|
|
| 10 |
A" |
1033 |
975 |
1.70 |
|
|
|
| 11 |
A" |
838 |
790 |
65.75 |
|
|
|
| 12 |
A" |
421 |
398 |
67.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10100.0 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 9528.4 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.