Vibrational Frequencies calculated at MP2=FULL/6-31+G**
| 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 |
3187 |
2993 |
37.98 |
94.17 |
0.10 |
0.19 |
| 2 |
A1 |
1587 |
1490 |
2.32 |
6.07 |
0.74 |
0.85 |
| 3 |
A1 |
1118 |
1050 |
105.44 |
6.89 |
0.13 |
0.23 |
| 4 |
A1 |
516 |
485 |
6.05 |
1.65 |
0.67 |
0.80 |
| 5 |
A2 |
1299 |
1220 |
0.00 |
8.39 |
0.75 |
0.86 |
| 6 |
B1 |
3284 |
3085 |
28.02 |
43.48 |
0.75 |
0.86 |
| 7 |
B1 |
1199 |
1126 |
18.70 |
1.46 |
0.75 |
0.86 |
| 8 |
B2 |
1491 |
1400 |
29.21 |
3.81 |
0.75 |
0.86 |
| 9 |
B2 |
1103 |
1036 |
270.48 |
3.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7391.7 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 6942.3 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.