Vibrational Frequencies calculated at MP2/CEP-121G
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' |
3273 |
3194 |
1.20 |
|
|
|
2 |
A' |
3089 |
3015 |
1.13 |
|
|
|
3 |
A' |
1488 |
1452 |
5.92 |
|
|
|
4 |
A' |
1321 |
1289 |
43.20 |
|
|
|
5 |
A' |
1223 |
1194 |
24.90 |
|
|
|
6 |
A' |
661 |
645 |
228.95 |
|
|
|
7 |
A' |
447 |
436 |
38.29 |
|
|
|
8 |
A" |
971 |
948 |
52.23 |
|
|
|
9 |
A" |
667 |
651 |
1.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6569.4 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 6411.7 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.