Vibrational Frequencies calculated at MP3/cc-pVDZ
| 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 |
1200 |
1137 |
280.66 |
|
|
|
| 2 |
A1 |
810 |
768 |
279.54 |
|
|
|
| 3 |
A1 |
768 |
728 |
63.67 |
|
|
|
| 4 |
A1 |
588 |
558 |
9.26 |
|
|
|
| 5 |
A1 |
394 |
374 |
59.85 |
|
|
|
| 6 |
A2 |
367 |
348 |
0.00 |
|
|
|
| 7 |
B1 |
1369 |
1298 |
280.95 |
|
|
|
| 8 |
B1 |
552 |
523 |
57.84 |
|
|
|
| 9 |
B1 |
115 |
109 |
44.38 |
|
|
|
| 10 |
B2 |
805 |
763 |
395.51 |
|
|
|
| 11 |
B2 |
646 |
613 |
5.39 |
|
|
|
| 12 |
B2 |
470 |
446 |
2.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4042.4 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3831.8 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.