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 |
3184 |
3184 |
27.19 |
196.40 |
0.09 |
0.17 |
| 2 |
A1 |
1800 |
1800 |
351.93 |
11.63 |
0.18 |
0.31 |
| 3 |
A1 |
1375 |
1375 |
0.91 |
12.55 |
0.59 |
0.75 |
| 4 |
A1 |
858 |
858 |
3.71 |
40.45 |
0.13 |
0.24 |
| 5 |
B1 |
673 |
673 |
81.44 |
4.96 |
0.75 |
0.86 |
| 6 |
B1 |
391 |
391 |
5.24 |
0.08 |
0.75 |
0.86 |
| 7 |
B2 |
3291 |
3291 |
3.72 |
89.91 |
0.75 |
0.86 |
| 8 |
B2 |
918 |
918 |
0.94 |
0.07 |
0.75 |
0.86 |
| 9 |
B2 |
335 |
335 |
2.70 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6412.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6412.8 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.