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 |
A1 |
3443 |
3061 |
6.92 |
|
|
|
| 2 |
A1 |
2760 |
2454 |
0.71 |
|
|
|
| 3 |
A1 |
1641 |
1459 |
1.53 |
|
|
|
| 4 |
A1 |
1133 |
1007 |
73.93 |
|
|
|
| 5 |
A1 |
1067 |
948 |
39.75 |
|
|
|
| 6 |
A2 |
925 |
822 |
0.00 |
|
|
|
| 7 |
B1 |
875 |
778 |
3.40 |
|
|
|
| 8 |
B1 |
328 |
292 |
39.09 |
|
|
|
| 9 |
B2 |
3594 |
3195 |
0.33 |
|
|
|
| 10 |
B2 |
2818 |
2505 |
15.92 |
|
|
|
| 11 |
B2 |
987 |
877 |
62.27 |
|
|
|
| 12 |
B2 |
571 |
507 |
15.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10070.5 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 8951.7 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.