Vibrational Frequencies calculated at MP3/6-31+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' |
3951 |
3676 |
32.19 |
|
|
|
| 2 |
A' |
3554 |
3307 |
1.36 |
|
|
|
| 3 |
A' |
1722 |
1602 |
17.77 |
|
|
|
| 4 |
A' |
1455 |
1354 |
24.82 |
|
|
|
| 5 |
A' |
1204 |
1120 |
151.82 |
|
|
|
| 6 |
A' |
994 |
925 |
9.69 |
|
|
|
| 7 |
A" |
3645 |
3392 |
0.53 |
|
|
|
| 8 |
A" |
1365 |
1270 |
0.02 |
|
|
|
| 9 |
A" |
412 |
384 |
197.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9151.0 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8515.0 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.