Vibrational Frequencies calculated at MP2/CEP-121G
| 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 |
3056 |
2983 |
24.95 |
168.45 |
0.13 |
0.23 |
| 2 |
A1 |
1491 |
1455 |
1.16 |
24.88 |
0.29 |
0.46 |
| 3 |
A1 |
847 |
827 |
8.12 |
22.58 |
0.43 |
0.60 |
| 4 |
B1 |
990 |
966 |
116.55 |
1.25 |
0.75 |
0.86 |
| 5 |
B2 |
3184 |
3108 |
15.85 |
98.00 |
0.75 |
0.86 |
| 6 |
B2 |
1001 |
977 |
28.43 |
32.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5284.2 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 5157.4 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.