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 |
3231 |
3035 |
0.00 |
291.78 |
0.07 |
0.13 |
| 2 |
A1 |
1524 |
1431 |
0.00 |
25.00 |
0.75 |
0.86 |
| 3 |
A1 |
1106 |
1039 |
0.00 |
36.99 |
0.18 |
0.31 |
| 4 |
B1 |
904 |
849 |
0.00 |
1.17 |
0.75 |
0.86 |
| 5 |
B2 |
3231 |
3035 |
1.03 |
46.22 |
0.75 |
0.86 |
| 6 |
B2 |
2056 |
1931 |
43.31 |
6.38 |
0.75 |
0.86 |
| 7 |
B2 |
1474 |
1384 |
1.44 |
0.03 |
0.75 |
0.86 |
| 8 |
E |
3326 |
3124 |
0.61 |
90.50 |
0.75 |
0.86 |
| 8 |
E |
3326 |
3124 |
0.61 |
90.50 |
0.75 |
0.86 |
| 9 |
E |
1040 |
977 |
1.11 |
0.04 |
0.75 |
0.86 |
| 9 |
E |
1040 |
977 |
1.11 |
0.04 |
0.75 |
0.86 |
| 10 |
E |
866 |
814 |
67.12 |
1.68 |
0.75 |
0.86 |
| 10 |
E |
866 |
814 |
67.12 |
1.68 |
0.75 |
0.86 |
| 11 |
E |
355 |
334 |
8.38 |
0.62 |
0.75 |
0.86 |
| 11 |
E |
355 |
334 |
8.38 |
0.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12349.9 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 11599.1 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.