Vibrational Frequencies calculated at QCISD/cc-pVTZ
| 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 |
1942 |
1856 |
418.39 |
|
|
|
| 2 |
A1 |
1139 |
1088 |
127.73 |
|
|
|
| 3 |
A1 |
892 |
852 |
168.34 |
|
|
|
| 4 |
A1 |
756 |
722 |
76.70 |
|
|
|
| 5 |
B1 |
809 |
773 |
36.48 |
|
|
|
| 6 |
B1 |
304 |
291 |
78.35 |
|
|
|
| 7 |
B2 |
1243 |
1187 |
432.49 |
|
|
|
| 8 |
B2 |
799 |
763 |
62.14 |
|
|
|
| 9 |
B2 |
590 |
563 |
1.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4236.7 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 4048.2 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.