Vibrational Frequencies calculated at CCSD/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 |
2952 |
2797 |
53.11 |
|
|
|
| 2 |
A1 |
1829 |
1733 |
83.87 |
|
|
|
| 3 |
A1 |
1549 |
1467 |
4.36 |
|
|
|
| 4 |
B1 |
1195 |
1132 |
2.23 |
|
|
|
| 5 |
B2 |
3016 |
2857 |
152.04 |
|
|
|
| 6 |
B2 |
1279 |
1211 |
17.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5910.1 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 5598.7 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.