Vibrational Frequencies calculated at MP2=FULL/6-31+G**
| 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' |
3861 |
3627 |
98.57 |
|
|
|
| 2 |
A' |
3358 |
3154 |
2.07 |
|
|
|
| 3 |
A' |
3214 |
3019 |
2.87 |
|
|
|
| 4 |
A' |
1690 |
1587 |
4.75 |
|
|
|
| 5 |
A' |
1476 |
1386 |
6.06 |
|
|
|
| 6 |
A' |
1348 |
1266 |
88.56 |
|
|
|
| 7 |
A' |
1193 |
1121 |
6.22 |
|
|
|
| 8 |
A' |
918 |
862 |
107.17 |
|
|
|
| 9 |
A' |
533 |
501 |
6.91 |
|
|
|
| 10 |
A" |
977 |
917 |
43.71 |
|
|
|
| 11 |
A" |
801 |
753 |
6.12 |
|
|
|
| 12 |
A" |
397 |
373 |
156.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9883.3 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 9282.4 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.