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S1C2
Vibrational Frequencies calculated at CISD/cc-pCVTZ
Geometric Data calculated at CISD/cc-pCVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CISD/cc-pCVTZ
| | hartrees |
| Energy at 0K | -498.854982 |
| Energy at 298.15K | |
| HF Energy | -498.516701 |
| Nuclear repulsion energy | 45.608898 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CISD/cc-pCVTZ
| 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 |
3262 |
3262 |
6.72 |
|
|
|
| 2 |
A1 |
1473 |
1473 |
12.56 |
|
|
|
| 3 |
A1 |
871 |
871 |
32.99 |
|
|
|
| 4 |
B1 |
18 |
18 |
66.96 |
|
|
|
| 5 |
B2 |
3413 |
3413 |
0.09 |
|
|
|
| 6 |
B2 |
1027 |
1027 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5031.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5031.7 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.
Geometric Data calculated at CISD/cc-pCVTZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
-1.112 |
| Cl2 |
0.000 |
0.000 |
0.582 |
| H3 |
0.000 |
0.945 |
-1.613 |
| H4 |
0.000 |
-0.945 |
-1.613 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
H3 |
H4 |
| C1 | | 1.6937 | 1.0702 | 1.0702 |
Cl2 | 1.6937 | | 2.3904 | 2.3904 | H3 | 1.0702 | 2.3904 | | 1.8905 | H4 | 1.0702 | 2.3904 | 1.8905 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Br2 |
C1 |
H3 |
117.963 |
|
Br2 |
C1 |
H4 |
117.963 |
| H3 |
C1 |
H4 |
124.075 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability