All results from a given calculation for C2H4N2S2 (Ethanedithioamide)
using model chemistry: QCISD(T)/cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2H |
1AG |
Energy calculated at QCISD(T)/cc-pVTZ
| hartrees |
Energy at 0K | -983.300754 |
Energy at 298.15K | |
HF Energy | -982.129201 |
Nuclear repulsion energy | 337.238466 |
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 QCISD(T)/cc-pVTZ
Geometric Data calculated at QCISD(T)/cc-pVTZ
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.047 |
0.765 |
0.000 |
C2 |
0.047 |
-0.765 |
0.000 |
S3 |
1.302 |
1.740 |
0.000 |
S4 |
-1.302 |
-1.740 |
0.000 |
N5 |
-1.302 |
1.209 |
0.000 |
N6 |
1.302 |
-1.209 |
0.000 |
H7 |
-2.048 |
0.522 |
0.000 |
H8 |
-1.480 |
2.198 |
0.000 |
H9 |
2.048 |
-0.522 |
0.000 |
H10 |
1.480 |
-2.198 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
C1 | | 1.5335 | 1.6651 | 2.8022 | 1.3311 | 2.3916 | 2.0152 | 2.0265 | 2.4591 | 3.3342 |
C2 | 1.5335 | | 2.8022 | 1.6651 | 2.3916 | 1.3311 | 2.4591 | 3.3342 | 2.0152 | 2.0265 | S3 | 1.6651 | 2.8022 | | 4.3472 | 2.6584 | 2.9492 | 3.5649 | 2.8202 | 2.3818 | 3.9425 | S4 | 2.8022 | 1.6651 | 4.3472 | | 2.9492 | 2.6584 | 2.3818 | 3.9425 | 3.5649 | 2.8202 | N5 | 1.3311 | 2.3916 | 2.6584 | 2.9492 | | 3.5541 | 1.0138 | 1.0052 | 3.7710 | 4.3992 | N6 | 2.3916 | 1.3311 | 2.9492 | 2.6584 | 3.5541 | | 3.7710 | 4.3992 | 1.0138 | 1.0052 | H7 | 2.0152 | 2.4591 | 3.5649 | 2.3818 | 1.0138 | 3.7710 | | 1.7698 | 4.2266 | 4.4551 | H8 | 2.0265 | 3.3342 | 2.8202 | 3.9425 | 1.0052 | 4.3992 | 1.7698 | | 4.4551 | 5.3005 | H9 | 2.4591 | 2.0152 | 2.3818 | 3.5649 | 3.7710 | 1.0138 | 4.2266 | 4.4551 | | 1.7698 | H10 | 3.3342 | 2.0265 | 3.9425 | 2.8202 | 4.3992 | 1.0052 | 4.4551 | 5.3005 | 1.7698 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
S4 |
122.294 |
|
C1 |
C2 |
N6 |
113.020 |
C1 |
N5 |
H7 |
117.859 |
|
C1 |
N5 |
H8 |
119.672 |
C2 |
C1 |
S3 |
122.294 |
|
C2 |
C1 |
N5 |
113.020 |
C2 |
N6 |
H9 |
117.859 |
|
C2 |
N6 |
H10 |
119.672 |
S3 |
C1 |
N5 |
124.686 |
|
S4 |
C2 |
N6 |
124.686 |
H7 |
N5 |
H8 |
122.469 |
|
H9 |
N6 |
H10 |
122.469 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability