Vibrational Frequencies calculated at MP2/6-311G*
| 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 |
3230 |
3069 |
28.33 |
95.99 |
0.17 |
0.29 |
| 2 |
A1 |
2233 |
2122 |
455.01 |
3.44 |
0.66 |
0.80 |
| 3 |
A1 |
1431 |
1360 |
22.41 |
2.95 |
0.46 |
0.63 |
| 4 |
A1 |
1161 |
1103 |
2.54 |
31.62 |
0.28 |
0.43 |
| 5 |
B1 |
588 |
558 |
9.87 |
0.61 |
0.75 |
0.86 |
| 6 |
B1 |
500 |
475 |
155.14 |
2.92 |
0.75 |
0.86 |
| 7 |
B2 |
3338 |
3172 |
8.79 |
54.46 |
0.75 |
0.86 |
| 8 |
B2 |
1018 |
968 |
8.25 |
0.02 |
0.75 |
0.86 |
| 9 |
B2 |
446 |
424 |
1.63 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6972.2 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 6625.7 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.