Vibrational Frequencies calculated at MP3/6-31G*
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' |
1948 |
1828 |
414.71 |
|
|
|
2 |
A' |
1431 |
1343 |
208.56 |
|
|
|
3 |
A' |
1054 |
989 |
6.39 |
|
|
|
4 |
A' |
879 |
825 |
177.17 |
|
|
|
5 |
A' |
705 |
662 |
0.64 |
|
|
|
6 |
A' |
534 |
501 |
9.29 |
|
|
|
7 |
A' |
343 |
322 |
1.67 |
|
|
|
8 |
A" |
744 |
698 |
16.80 |
|
|
|
9 |
A" |
141 |
133 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3888.6 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3649.8 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.