Vibrational Frequencies calculated at MP2=FULL/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 |
3112 |
3112 |
28.60 |
149.61 |
0.10 |
0.18 |
| 2 |
A1 |
1492 |
1492 |
2.69 |
5.91 |
0.75 |
0.85 |
| 3 |
A1 |
1092 |
1092 |
2.14 |
29.74 |
0.10 |
0.18 |
| 4 |
B1 |
1016 |
1016 |
43.74 |
0.01 |
0.75 |
0.86 |
| 5 |
B2 |
3214 |
3214 |
4.01 |
104.35 |
0.75 |
0.86 |
| 6 |
B2 |
1009 |
1009 |
2.16 |
0.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5467.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5467.0 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.