Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2p)
| 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 |
3139 |
2959 |
14.11 |
127.38 |
0.11 |
0.21 |
| 2 |
A1 |
1476 |
1391 |
1.26 |
7.12 |
0.75 |
0.86 |
| 3 |
A1 |
921 |
868 |
0.10 |
25.79 |
0.11 |
0.20 |
| 4 |
B1 |
958 |
903 |
55.12 |
0.00 |
0.75 |
0.86 |
| 5 |
B2 |
3245 |
3059 |
0.06 |
91.19 |
0.75 |
0.86 |
| 6 |
B2 |
949 |
894 |
4.82 |
0.10 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5343.7 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 5037.5 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.