Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
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 |
2362 |
2220 |
57.99 |
125.78 |
0.10 |
0.17 |
2 |
A1 |
1025 |
964 |
145.64 |
9.18 |
0.65 |
0.79 |
3 |
A1 |
892 |
838 |
48.77 |
5.05 |
0.13 |
0.23 |
4 |
A1 |
329 |
309 |
16.52 |
0.49 |
0.73 |
0.84 |
5 |
A2 |
757 |
712 |
0.00 |
8.13 |
0.75 |
0.86 |
6 |
B1 |
2368 |
2225 |
145.83 |
29.04 |
0.75 |
0.86 |
7 |
B1 |
732 |
688 |
136.44 |
3.45 |
0.75 |
0.86 |
8 |
B2 |
1032 |
970 |
294.49 |
0.15 |
0.75 |
0.86 |
9 |
B2 |
932 |
876 |
2.55 |
4.92 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5213.9 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 4900.5 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.