Vibrational Frequencies calculated at MP3/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 |
Ag |
3432 |
3066 |
0.00 |
|
|
|
| 2 |
Ag |
1810 |
1617 |
0.00 |
|
|
|
| 3 |
Ag |
1469 |
1313 |
0.00 |
|
|
|
| 4 |
Au |
1156 |
1033 |
0.00 |
|
|
|
| 5 |
B1u |
3409 |
3047 |
3.20 |
|
|
|
| 6 |
B1u |
1620 |
1448 |
0.01 |
|
|
|
| 7 |
B2g |
984 |
879 |
0.00 |
|
|
|
| 8 |
B2u |
3570 |
3191 |
1.11 |
|
|
|
| 9 |
B2u |
874 |
781 |
0.27 |
|
|
|
| 10 |
B3g |
3558 |
3179 |
0.00 |
|
|
|
| 11 |
B3g |
1348 |
1205 |
0.00 |
|
|
|
| 12 |
B3u |
1017 |
909 |
22.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12123.4 cm
-1
Scaled (by 0.8936) Zero Point Vibrational Energy (zpe) 10833.5 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.