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S1C2
Vibrational Frequencies calculated at CCSD(T)=FULL/aug-cc-pVDZ
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -997.765671 |
Energy at 298.15K | -997.770467 |
HF Energy | -997.085517 |
Nuclear repulsion energy | 200.576428 |
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 CCSD(T)=FULL/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 |
A |
3145 |
3055 |
|
|
|
|
2 |
A |
3082 |
2993 |
|
|
|
|
3 |
A |
1455 |
1413 |
|
|
|
|
4 |
A |
1327 |
1289 |
|
|
|
|
5 |
A |
1216 |
1181 |
|
|
|
|
6 |
A |
1058 |
1027 |
|
|
|
|
7 |
A |
950 |
922 |
|
|
|
|
8 |
A |
661 |
642 |
|
|
|
|
9 |
A |
261 |
253 |
|
|
|
|
10 |
A |
110 |
107 |
|
|
|
|
11 |
B |
3156 |
3065 |
|
|
|
|
12 |
B |
3074 |
2985 |
|
|
|
|
13 |
B |
1449 |
1407 |
|
|
|
|
14 |
B |
1300 |
1262 |
|
|
|
|
15 |
B |
1147 |
1114 |
|
|
|
|
16 |
B |
890 |
865 |
|
|
|
|
17 |
B |
683 |
664 |
|
|
|
|
18 |
B |
406 |
395 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12684.8 cm
-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 12319.5 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.
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.306 |
0.697 |
0.904 |
C2 |
-0.306 |
-0.697 |
0.904 |
Cl3 |
-0.306 |
1.697 |
-0.474 |
Cl4 |
0.306 |
-1.697 |
-0.474 |
H5 |
0.020 |
1.225 |
1.828 |
H6 |
1.401 |
0.655 |
0.815 |
H7 |
-0.020 |
-1.225 |
1.828 |
H8 |
-1.401 |
-0.655 |
0.815 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5223 | 1.8091 | 2.7622 | 1.1018 | 1.0997 | 2.1571 | 2.1791 |
C2 | 1.5223 | | 2.7622 | 1.8091 | 2.1571 | 2.1791 | 1.1018 | 1.0997 | Cl3 | 1.8091 | 2.7622 | | 3.4484 | 2.3728 | 2.3795 | 3.7306 | 2.8972 | Cl4 | 2.7622 | 1.8091 | 3.4484 | | 3.7306 | 2.8972 | 2.3728 | 2.3795 | H5 | 1.1018 | 2.1571 | 2.3728 | 3.7306 | | 1.8045 | 2.4495 | 2.5649 | H6 | 1.0997 | 2.1791 | 2.3795 | 2.8972 | 1.8045 | | 2.5649 | 3.0931 | H7 | 2.1571 | 1.1018 | 3.7306 | 2.3728 | 2.4495 | 2.5649 | | 1.8045 | H8 | 2.1791 | 1.0997 | 2.8972 | 2.3795 | 2.5649 | 3.0931 | 1.8045 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Cl4 |
111.740 |
|
C1 |
C2 |
H7 |
109.541 |
C1 |
C2 |
H8 |
111.405 |
|
C2 |
C1 |
Cl3 |
111.740 |
C2 |
C1 |
H5 |
109.541 |
|
C2 |
C1 |
H6 |
111.405 |
Cl3 |
C1 |
H5 |
106.673 |
|
Cl3 |
C1 |
H6 |
107.249 |
Cl4 |
C2 |
H7 |
106.673 |
|
Cl4 |
C2 |
H8 |
107.249 |
H5 |
C1 |
H6 |
110.106 |
|
H7 |
C2 |
H8 |
110.106 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability