Vibrational Frequencies calculated at MP2/6-311G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3187 |
3028 |
25.58 |
165.81 |
0.15 |
0.26 |
| 2 |
A1 |
1829 |
1738 |
330.84 |
2.16 |
0.00 |
0.01 |
| 3 |
A1 |
1412 |
1342 |
2.14 |
11.62 |
0.58 |
0.73 |
| 4 |
A1 |
871 |
828 |
4.77 |
28.65 |
0.28 |
0.44 |
| 5 |
B1 |
676 |
642 |
105.23 |
1.24 |
0.75 |
0.86 |
| 6 |
B1 |
400 |
380 |
3.82 |
0.31 |
0.75 |
0.86 |
| 7 |
B2 |
3283 |
3120 |
2.85 |
99.99 |
0.75 |
0.86 |
| 8 |
B2 |
965 |
917 |
0.01 |
0.59 |
0.75 |
0.86 |
| 9 |
B2 |
359 |
341 |
3.98 |
0.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6490.6 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 6168.0 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.