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 |
3250 |
3081 |
14.28 |
82.42 |
0.26 |
0.42 |
| 2 |
A |
1381 |
1309 |
48.17 |
7.81 |
0.72 |
0.84 |
| 3 |
A |
1179 |
1118 |
122.84 |
2.93 |
0.52 |
0.69 |
| 4 |
A |
877 |
831 |
42.90 |
5.71 |
0.72 |
0.84 |
| 5 |
A |
729 |
691 |
57.15 |
10.39 |
0.16 |
0.28 |
| 6 |
A |
390 |
370 |
2.01 |
3.69 |
0.65 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 3902.6 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 3699.6 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.