Vibrational Frequencies calculated at CCSD=FULL/cc-pVQZ
| 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 |
3041 |
3041 |
0.03 |
|
|
|
| 2 |
A1 |
1745 |
1745 |
0.88 |
|
|
|
| 3 |
A1 |
1408 |
1408 |
14.45 |
|
|
|
| 4 |
B1 |
1018 |
1018 |
31.93 |
|
|
|
| 5 |
B2 |
3113 |
3113 |
6.76 |
|
|
|
| 6 |
B2 |
964 |
964 |
9.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5644.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5644.2 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.