Vibrational Frequencies calculated at MP2=FULL/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' |
3645 |
3240 |
0.16 |
|
|
|
| 2 |
A' |
3472 |
3086 |
10.24 |
|
|
|
| 3 |
A' |
3416 |
3037 |
7.60 |
|
|
|
| 4 |
A' |
1639 |
1457 |
1.24 |
|
|
|
| 5 |
A' |
1531 |
1361 |
1.62 |
|
|
|
| 6 |
A' |
1325 |
1178 |
12.65 |
|
|
|
| 7 |
A' |
1084 |
964 |
1.28 |
|
|
|
| 8 |
A' |
1016 |
903 |
3.93 |
|
|
|
| 9 |
A' |
497 |
442 |
3.79 |
|
|
|
| 10 |
A" |
1006 |
894 |
2.64 |
|
|
|
| 11 |
A" |
827 |
735 |
13.68 |
|
|
|
| 12 |
A" |
615 |
547 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10036.7 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 8921.6 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.