Vibrational Frequencies calculated at MP2=FULL/6-31G
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 |
3201 |
3041 |
5.00 |
89.87 |
0.11 |
0.19 |
2 |
A1 |
1511 |
1436 |
0.15 |
15.46 |
0.75 |
0.85 |
3 |
A1 |
648 |
616 |
13.45 |
17.59 |
0.13 |
0.22 |
4 |
A1 |
267 |
253 |
0.92 |
10.24 |
0.58 |
0.73 |
5 |
A2 |
1194 |
1134 |
0.00 |
18.59 |
0.75 |
0.86 |
6 |
B1 |
3303 |
3138 |
0.11 |
55.48 |
0.75 |
0.86 |
7 |
B1 |
904 |
859 |
2.32 |
6.06 |
0.75 |
0.86 |
8 |
B2 |
1333 |
1267 |
44.67 |
3.40 |
0.75 |
0.86 |
9 |
B2 |
698 |
663 |
114.11 |
10.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6528.9 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 6203.1 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.