Vibrational Frequencies calculated at MP2=FULL/6-311G**
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' |
3000 |
2846 |
47.06 |
|
|
|
2 |
A' |
1795 |
1703 |
229.24 |
|
|
|
3 |
A' |
1381 |
1310 |
9.45 |
|
|
|
4 |
A' |
1059 |
1004 |
78.79 |
|
|
|
5 |
A' |
507 |
480 |
40.84 |
|
|
|
6 |
A" |
1025 |
972 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4382.7 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 4157.4 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.