Vibrational Frequencies calculated at MP2/6-31G*
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 |
3148 |
2968 |
43.33 |
93.06 |
0.12 |
0.21 |
2 |
A1 |
1613 |
1521 |
4.85 |
8.49 |
0.74 |
0.85 |
3 |
A1 |
1147 |
1081 |
98.61 |
4.79 |
0.20 |
0.33 |
4 |
A1 |
522 |
492 |
5.31 |
1.73 |
0.72 |
0.84 |
5 |
A2 |
1305 |
1231 |
0.00 |
13.44 |
0.75 |
0.86 |
6 |
B1 |
3231 |
3047 |
58.14 |
42.34 |
0.75 |
0.86 |
7 |
B1 |
1219 |
1149 |
20.65 |
2.51 |
0.75 |
0.86 |
8 |
B2 |
1525 |
1438 |
46.08 |
5.44 |
0.75 |
0.86 |
9 |
B2 |
1158 |
1092 |
204.12 |
3.61 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7433.4 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 7009.7 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.