Vibrational Frequencies calculated at MP2/TZVP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3211 |
3044 |
24.63 |
|
|
|
| 2 |
A' |
1195 |
1133 |
108.65 |
|
|
|
| 3 |
A' |
1089 |
1032 |
9.57 |
|
|
|
| 4 |
A' |
560 |
531 |
5.72 |
|
|
|
| 5 |
A" |
1389 |
1316 |
65.04 |
|
|
|
| 6 |
A" |
1213 |
1150 |
269.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4328.3 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 4102.8 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.