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 |
2656 |
2538 |
34.80 |
|
|
|
2 |
A1 |
2167 |
2070 |
100.93 |
|
|
|
3 |
A1 |
1410 |
1348 |
59.44 |
|
|
|
4 |
A1 |
1019 |
974 |
0.81 |
|
|
|
5 |
A2 |
842 |
804 |
0.00 |
|
|
|
6 |
B1 |
2778 |
2655 |
79.41 |
|
|
|
7 |
B1 |
1073 |
1025 |
1.27 |
|
|
|
8 |
B2 |
2063 |
1971 |
0.06 |
|
|
|
9 |
B2 |
735 |
702 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7371.7 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 7043.7 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.