Vibrational Frequencies calculated at MP3/6-31G*
| 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' |
3801 |
3568 |
27.42 |
|
|
|
| 2 |
A' |
3322 |
3118 |
9.04 |
|
|
|
| 3 |
A' |
3270 |
3069 |
6.32 |
|
|
|
| 4 |
A' |
3221 |
3023 |
5.51 |
|
|
|
| 5 |
A' |
1774 |
1665 |
126.37 |
|
|
|
| 6 |
A' |
1500 |
1408 |
17.54 |
|
|
|
| 7 |
A' |
1401 |
1315 |
0.09 |
|
|
|
| 8 |
A' |
1368 |
1284 |
5.51 |
|
|
|
| 9 |
A' |
1161 |
1090 |
192.86 |
|
|
|
| 10 |
A' |
987 |
926 |
10.48 |
|
|
|
| 11 |
A' |
499 |
469 |
13.85 |
|
|
|
| 12 |
A" |
1005 |
943 |
32.53 |
|
|
|
| 13 |
A" |
821 |
771 |
62.68 |
|
|
|
| 14 |
A" |
723 |
678 |
0.56 |
|
|
|
| 15 |
A" |
448 |
421 |
136.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12650.5 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 11873.8 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.