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 |
3148 |
2966 |
43.53 |
92.97 |
0.12 |
0.21 |
2 |
A1 |
1614 |
1521 |
4.79 |
8.50 |
0.74 |
0.85 |
3 |
A1 |
1149 |
1083 |
98.69 |
4.75 |
0.20 |
0.33 |
4 |
A1 |
523 |
493 |
5.29 |
1.72 |
0.72 |
0.84 |
5 |
A2 |
1309 |
1233 |
0.00 |
13.44 |
0.75 |
0.86 |
6 |
B1 |
3231 |
3044 |
58.29 |
42.34 |
0.75 |
0.86 |
7 |
B1 |
1219 |
1149 |
20.67 |
2.48 |
0.75 |
0.86 |
8 |
B2 |
1527 |
1439 |
46.11 |
5.45 |
0.75 |
0.86 |
9 |
B2 |
1161 |
1094 |
204.06 |
3.59 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7440.5 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7010.5 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.