Vibrational Frequencies calculated at MP2=FULL/STO-3G
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' |
3345 |
2973 |
3.55 |
|
|
|
2 |
A' |
1671 |
1485 |
0.50 |
|
|
|
3 |
A' |
1472 |
1309 |
59.99 |
|
|
|
4 |
A' |
1255 |
1116 |
37.43 |
|
|
|
5 |
A' |
842 |
748 |
45.90 |
|
|
|
6 |
A' |
387 |
344 |
3.90 |
|
|
|
7 |
A" |
3464 |
3079 |
2.86 |
|
|
|
8 |
A" |
1323 |
1176 |
2.79 |
|
|
|
9 |
A" |
1046 |
930 |
5.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7401.9 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 6579.6 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.