Vibrational Frequencies calculated at MP2=FULL/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 |
1933 |
1837 |
363.03 |
|
|
|
| 2 |
A1 |
1092 |
1038 |
119.80 |
|
|
|
| 3 |
A1 |
849 |
806 |
157.70 |
|
|
|
| 4 |
A1 |
726 |
690 |
84.69 |
|
|
|
| 5 |
B1 |
781 |
743 |
29.42 |
|
|
|
| 6 |
B1 |
291 |
277 |
78.00 |
|
|
|
| 7 |
B2 |
1209 |
1149 |
369.36 |
|
|
|
| 8 |
B2 |
715 |
680 |
83.07 |
|
|
|
| 9 |
B2 |
573 |
545 |
2.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4085.1 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 3882.5 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.