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S1C2
Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
Geometric Data calculated at MP2/aug-cc-pVQZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2/aug-cc-pVQZ
| hartrees |
Energy at 0K | -498.891458 |
Energy at 298.15K | |
HF Energy | -498.522398 |
Nuclear repulsion energy | 45.729650 |
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 MP2/aug-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 |
3238 |
3075 |
6.03 |
|
|
|
2 |
A1 |
1445 |
1372 |
10.79 |
|
|
|
3 |
A1 |
876 |
832 |
34.31 |
|
|
|
4 |
B1 |
19i |
18i |
68.39 |
|
|
|
5 |
B2 |
3396 |
3225 |
1.40 |
|
|
|
6 |
B2 |
1017 |
966 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4977.2 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 4726.9 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 MP2/aug-cc-pVQZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.108 |
Cl2 |
0.000 |
0.000 |
0.580 |
H3 |
0.000 |
0.948 |
-1.608 |
H4 |
0.000 |
-0.948 |
-1.608 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
H3 |
H4 |
C1 | | 1.6877 | 1.0720 | 1.0720 |
Cl2 | 1.6877 | | 2.3845 | 2.3845 | H3 | 1.0720 | 2.3845 | | 1.8963 | H4 | 1.0720 | 2.3845 | 1.8963 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.809 |
|
Br2 |
C1 |
H4 |
117.809 |
H3 |
C1 |
H4 |
124.382 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability