Vibrational Frequencies calculated at MP2=FULL/3-21G*
| 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' |
3291 |
3120 |
17.25 |
|
|
|
| 2 |
A' |
3194 |
3028 |
34.12 |
|
|
|
| 3 |
A' |
3076 |
2916 |
40.04 |
|
|
|
| 4 |
A' |
1681 |
1593 |
3.00 |
|
|
|
| 5 |
A' |
1508 |
1429 |
0.53 |
|
|
|
| 6 |
A' |
1379 |
1307 |
53.50 |
|
|
|
| 7 |
A' |
1115 |
1057 |
53.65 |
|
|
|
| 8 |
A" |
1199 |
1136 |
53.85 |
|
|
|
| 9 |
A" |
1120 |
1062 |
15.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8780.6 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 8324.0 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.