Vibrational Frequencies calculated at MP4/3-21G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
1618 |
1569 |
|
|
|
|
| 2 |
Ag |
247 |
240 |
|
|
|
|
| 3 |
Ag |
146 |
142 |
|
|
|
|
| 4 |
Au |
58 |
57 |
|
|
|
|
| 5 |
B1u |
607 |
589 |
|
|
|
|
| 6 |
B1u |
186 |
181 |
|
|
|
|
| 7 |
B2g |
582 |
564 |
|
|
|
|
| 8 |
B2u |
750 |
728 |
|
|
|
|
| 9 |
B2u |
123 |
119 |
|
|
|
|
| 10 |
B3g |
897 |
870 |
|
|
|
|
| 11 |
B3g |
217 |
211 |
|
|
|
|
| 12 |
B3u |
266 |
258 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2849.1 cm
-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 2763.1 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.