Vibrational Frequencies calculated at QCISD/aug-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 |
1639 |
1577 |
19.83 |
|
|
|
2 |
A1 |
972 |
935 |
81.50 |
|
|
|
3 |
A1 |
358 |
345 |
0.49 |
|
|
|
4 |
A2 |
568 |
547 |
0.00 |
|
|
|
5 |
B2 |
1004 |
967 |
79.94 |
|
|
|
6 |
B2 |
785 |
755 |
75.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2663.2 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 2563.1 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.