Vibrational Frequencies calculated at MP2=FULL/6-311G*
| 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' |
3154 |
2987 |
29.46 |
|
|
|
| 2 |
A' |
1544 |
1463 |
0.14 |
|
|
|
| 3 |
A' |
1450 |
1373 |
55.48 |
|
|
|
| 4 |
A' |
1119 |
1060 |
169.24 |
|
|
|
| 5 |
A' |
797 |
755 |
92.40 |
|
|
|
| 6 |
A' |
399 |
378 |
1.59 |
|
|
|
| 7 |
A" |
3240 |
3069 |
13.98 |
|
|
|
| 8 |
A" |
1305 |
1236 |
4.31 |
|
|
|
| 9 |
A" |
1053 |
997 |
0.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7029.8 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 6657.9 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.