Vibrational Frequencies calculated at MP2=FULL/3-21G*
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 |
3126 |
2964 |
20.64 |
|
|
|
2 |
A1 |
1601 |
1517 |
5.40 |
|
|
|
3 |
A1 |
1098 |
1041 |
3.34 |
|
|
|
4 |
B1 |
1065 |
1010 |
58.94 |
|
|
|
5 |
B2 |
3211 |
3044 |
10.47 |
|
|
|
6 |
B2 |
1082 |
1026 |
5.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5591.4 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5300.6 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.