Vibrational Frequencies calculated at QCISD/aug-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 |
3236 |
3135 |
35.54 |
|
|
|
2 |
A1 |
1616 |
1565 |
1.30 |
|
|
|
3 |
A1 |
1370 |
1327 |
1.12 |
|
|
|
4 |
A2 |
1255 |
1216 |
0.00 |
|
|
|
5 |
B2 |
3148 |
3050 |
50.01 |
|
|
|
6 |
B2 |
1553 |
1505 |
51.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6089.1 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 5898.5 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.