Vibrational Frequencies calculated at MP2=FULL/cc-pVQZ
| 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 |
2985 |
2857 |
65.04 |
171.14 |
0.11 |
0.21 |
| 2 |
A1 |
1779 |
1703 |
67.00 |
3.66 |
0.33 |
0.50 |
| 3 |
A1 |
1554 |
1488 |
9.84 |
11.80 |
0.41 |
0.58 |
| 4 |
B1 |
1211 |
1159 |
4.90 |
0.61 |
0.75 |
0.86 |
| 5 |
B2 |
3061 |
2930 |
96.33 |
87.69 |
0.75 |
0.86 |
| 6 |
B2 |
1283 |
1228 |
10.09 |
2.18 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5936.7 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 5682.0 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.