Vibrational Frequencies calculated at MP2/daug-cc-pVDZ
| 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 |
2972 |
2972 |
71.27 |
183.35 |
0.09 |
0.17 |
| 2 |
A1 |
1728 |
1728 |
66.80 |
6.60 |
0.13 |
0.24 |
| 3 |
A1 |
1527 |
1527 |
9.71 |
11.92 |
0.32 |
0.49 |
| 4 |
B1 |
1189 |
1189 |
6.97 |
0.38 |
0.75 |
0.86 |
| 5 |
B2 |
3058 |
3058 |
97.02 |
96.00 |
0.75 |
0.86 |
| 6 |
B2 |
1253 |
1253 |
9.55 |
1.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5863.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5863.3 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.