Vibrational Frequencies calculated at MP2/STO-3G
| 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' |
3466 |
3022 |
1.10 |
40.75 |
0.31 |
0.48 |
| 2 |
A' |
698 |
609 |
13.94 |
4.56 |
0.37 |
0.54 |
| 3 |
A' |
548 |
478 |
3.60 |
5.59 |
0.13 |
0.23 |
| 4 |
A' |
202 |
176 |
0.54 |
2.73 |
0.61 |
0.76 |
| 5 |
A" |
1366 |
1191 |
92.23 |
6.85 |
0.75 |
0.86 |
| 6 |
A" |
936 |
816 |
77.81 |
3.44 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3607.9 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 3145.7 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.