Vibrational Frequencies calculated at MP2/daug-cc-pVTZ
| 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 |
3623 |
3623 |
33.66 |
130.37 |
0.06 |
0.11 |
| 2 |
A1 |
2624 |
2624 |
99.22 |
142.47 |
0.07 |
0.13 |
| 3 |
A1 |
1648 |
1648 |
76.63 |
3.38 |
0.38 |
0.55 |
| 4 |
A1 |
1367 |
1367 |
70.36 |
18.10 |
0.03 |
0.07 |
| 5 |
A1 |
1166 |
1166 |
1.41 |
15.35 |
0.21 |
0.34 |
| 6 |
A2 |
864 |
864 |
0.00 |
0.74 |
0.75 |
0.86 |
| 7 |
B1 |
1030 |
1030 |
25.31 |
0.21 |
0.75 |
0.86 |
| 8 |
B1 |
613 |
613 |
176.85 |
0.42 |
0.75 |
0.86 |
| 9 |
B2 |
3732 |
3732 |
37.60 |
41.90 |
0.75 |
0.86 |
| 10 |
B2 |
2709 |
2709 |
162.92 |
40.65 |
0.75 |
0.86 |
| 11 |
B2 |
1139 |
1139 |
34.69 |
0.33 |
0.75 |
0.86 |
| 12 |
B2 |
738 |
738 |
0.37 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10625.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10625.7 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.