Vibrational Frequencies calculated at MP2/6-311+G(3df,2pd)
| 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 |
2972 |
2823 |
65.74 |
|
|
|
| 2 |
A1 |
1768 |
1680 |
69.14 |
|
|
|
| 3 |
A1 |
1546 |
1469 |
10.02 |
|
|
|
| 4 |
B1 |
1200 |
1140 |
6.57 |
|
|
|
| 5 |
B2 |
3050 |
2897 |
89.44 |
|
|
|
| 6 |
B2 |
1273 |
1210 |
9.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5904.7 cm
-1
Scaled (by 0.95) Zero Point Vibrational Energy (zpe) 5609.4 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.