Vibrational Frequencies calculated at MP2/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' |
3581 |
3122 |
0.38 |
|
|
|
| 2 |
A' |
3544 |
3090 |
5.56 |
|
|
|
| 3 |
A' |
3431 |
2992 |
13.95 |
|
|
|
| 4 |
A' |
1684 |
1468 |
2.21 |
|
|
|
| 5 |
A' |
1476 |
1287 |
1.11 |
|
|
|
| 6 |
A' |
1240 |
1082 |
6.47 |
|
|
|
| 7 |
A' |
842 |
734 |
4.99 |
|
|
|
| 8 |
A" |
1085 |
946 |
18.63 |
|
|
|
| 9 |
A" |
1034 |
901 |
4.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8958.3 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 7810.7 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.