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 |
3909 |
3674 |
63.28 |
|
|
|
| 2 |
A |
3361 |
3159 |
12.41 |
|
|
|
| 3 |
A |
3211 |
3018 |
19.37 |
|
|
|
| 4 |
A |
1525 |
1433 |
8.36 |
|
|
|
| 5 |
A |
1397 |
1313 |
26.72 |
|
|
|
| 6 |
A |
1242 |
1167 |
93.40 |
|
|
|
| 7 |
A |
1091 |
1025 |
51.85 |
|
|
|
| 8 |
A |
735 |
691 |
48.70 |
|
|
|
| 9 |
A |
457 |
430 |
89.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8463.9 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 7955.2 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.