Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
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 |
2552 |
2399 |
9.88 |
|
|
|
2 |
A1 |
1898 |
1784 |
6.90 |
|
|
|
3 |
A1 |
1055 |
992 |
2.85 |
|
|
|
4 |
A1 |
945 |
888 |
13.73 |
|
|
|
5 |
A2 |
1259 |
1183 |
0.00 |
|
|
|
6 |
B1 |
2569 |
2415 |
32.86 |
|
|
|
7 |
B1 |
896 |
842 |
14.60 |
|
|
|
8 |
B2 |
1592 |
1496 |
330.27 |
|
|
|
9 |
B2 |
1169 |
1098 |
116.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6966.8 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 6548.1 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.