Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
| 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' |
3311 |
3112 |
0.01 |
|
|
|
| 2 |
A' |
3208 |
3015 |
0.42 |
|
|
|
| 3 |
A' |
2467 |
2319 |
68.00 |
|
|
|
| 4 |
A' |
1462 |
1374 |
0.90 |
|
|
|
| 5 |
A' |
1048 |
985 |
27.18 |
|
|
|
| 6 |
A' |
1011 |
950 |
2.44 |
|
|
|
| 7 |
A' |
743 |
698 |
0.39 |
|
|
|
| 8 |
A" |
928 |
872 |
23.26 |
|
|
|
| 9 |
A" |
873 |
821 |
40.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7524.8 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 7072.6 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.