All results from a given calculation for C2H4N2S2 (Ethanedithioamide)
using model chemistry: CCSD=FULL/aug-cc-pVDZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2H |
1AG |
Energy calculated at CCSD=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -983.039311 |
Energy at 298.15K | |
HF Energy | -982.065694 |
Nuclear repulsion energy | 335.546349 |
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=FULL/aug-cc-pVDZ
Geometric Data calculated at CCSD=FULL/aug-cc-pVDZ
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.049 |
0.768 |
0.000 |
C2 |
0.049 |
-0.768 |
0.000 |
S3 |
1.306 |
1.749 |
0.000 |
S4 |
-1.306 |
-1.749 |
0.000 |
N5 |
-1.306 |
1.223 |
0.000 |
N6 |
1.306 |
-1.223 |
0.000 |
H7 |
-2.070 |
0.551 |
0.000 |
H8 |
-1.473 |
2.220 |
0.000 |
H9 |
2.070 |
-0.551 |
0.000 |
H10 |
1.473 |
-2.220 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
C1 | | 1.5387 | 1.6729 | 2.8129 | 1.3370 | 2.4084 | 2.0325 | 2.0338 | 2.4961 | 3.3529 |
C2 | 1.5387 | | 2.8129 | 1.6729 | 2.4084 | 1.3370 | 2.4961 | 3.3529 | 2.0325 | 2.0338 | S3 | 1.6729 | 2.8129 | | 4.3652 | 2.6646 | 2.9718 | 3.5821 | 2.8191 | 2.4236 | 3.9718 | S4 | 2.8129 | 1.6729 | 4.3652 | | 2.9718 | 2.6646 | 2.4236 | 3.9718 | 3.5821 | 2.8191 | N5 | 1.3370 | 2.4084 | 2.6646 | 2.9718 | | 3.5789 | 1.0172 | 1.0104 | 3.8141 | 4.4247 | N6 | 2.4084 | 1.3370 | 2.9718 | 2.6646 | 3.5789 | | 3.8141 | 4.4247 | 1.0172 | 1.0104 | H7 | 2.0325 | 2.4961 | 3.5821 | 2.4236 | 1.0172 | 3.8141 | | 1.7717 | 4.2844 | 4.4982 | H8 | 2.0338 | 3.3529 | 2.8191 | 3.9718 | 1.0104 | 4.4247 | 1.7717 | | 4.4982 | 5.3282 | H9 | 2.4961 | 2.0325 | 2.4236 | 3.5821 | 3.8141 | 1.0172 | 4.2844 | 4.4982 | | 1.7717 | H10 | 3.3529 | 2.0338 | 3.9718 | 2.8191 | 4.4247 | 1.0104 | 4.4982 | 5.3282 | 1.7717 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
S4 |
122.243 |
|
C1 |
C2 |
N6 |
113.566 |
C1 |
N5 |
H7 |
118.760 |
|
C1 |
N5 |
H8 |
119.437 |
C2 |
C1 |
S3 |
122.243 |
|
C2 |
C1 |
N5 |
113.566 |
C2 |
N6 |
H9 |
118.760 |
|
C2 |
N6 |
H10 |
119.437 |
S3 |
C1 |
N5 |
124.191 |
|
S4 |
C2 |
N6 |
124.191 |
H7 |
N5 |
H8 |
121.803 |
|
H9 |
N6 |
H10 |
121.803 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability