Vibrational Frequencies calculated at MP2/3-21G
| 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' |
3296 |
3146 |
1.43 |
|
|
|
| 2 |
A' |
3195 |
3050 |
2.78 |
|
|
|
| 3 |
A' |
2213 |
2113 |
126.50 |
|
|
|
| 4 |
A' |
1541 |
1471 |
0.65 |
|
|
|
| 5 |
A' |
1071 |
1022 |
43.16 |
|
|
|
| 6 |
A' |
938 |
896 |
4.67 |
|
|
|
| 7 |
A' |
784 |
749 |
3.81 |
|
|
|
| 8 |
A" |
952 |
909 |
80.36 |
|
|
|
| 9 |
A" |
874 |
834 |
31.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7432.5 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 7094.3 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.