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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C2H4N2S2 (Ethanedithioamide)
1AG C2H
1910171554
InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6) INChIKey=OAEGRYMCJYIXQT-UHFFFAOYSA-N
QCISD/3-21G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0692 |
0.7653 |
0.0000 |
|
0.6900 |
0.3381 |
0.0000 |
| C2 |
0.0692 |
-0.7653 |
0.0000 |
|
-0.6900 |
-0.3381 |
0.0000 |
| S3 |
1.3236 |
1.8104 |
0.0000 |
|
0.8605 |
2.0710 |
0.0000 |
| S4 |
-1.3236 |
-1.8104 |
0.0000 |
|
-0.8605 |
-2.0710 |
0.0000 |
| N5 |
-1.3236 |
1.2079 |
0.0000 |
|
1.7194 |
-0.5044 |
0.0000 |
| N6 |
1.3236 |
-1.2079 |
0.0000 |
|
-1.7194 |
0.5044 |
0.0000 |
| H7 |
-2.0951 |
0.5345 |
0.0000 |
|
1.5443 |
-1.5134 |
0.0000 |
| H8 |
-1.5040 |
2.2086 |
0.0000 |
|
2.6684 |
-0.1392 |
0.0000 |
| H9 |
2.0951 |
-0.5345 |
0.0000 |
|
-1.5443 |
1.5134 |
0.0000 |
| H10 |
1.5040 |
-2.2086 |
0.0000 |
|
-2.6684 |
0.1392 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5368 |
1.7413 |
2.8649 |
1.3301 |
2.4152 |
2.0390 |
2.0351 |
2.5246 |
3.3643 |
| C2 |
1.5368 |
| 2.8649 |
1.7413 |
2.4152 |
1.3301 |
2.5246 |
3.3643 |
2.0390 |
2.0351 |
| S3 |
1.7413 |
2.8649 |
| 4.4852 |
2.7148 |
3.0182 |
3.6490 |
2.8554 |
2.4686 |
4.0230 |
| S4 |
2.8649 |
1.7413 |
4.4852 |
| 3.0182 |
2.7148 |
2.4686 |
4.0230 |
3.6490 |
2.8554 |
| N5 |
1.3301 |
2.4152 |
2.7148 |
3.0182 |
| 3.5837 |
1.0240 |
1.0169 |
3.8371 |
4.4347 |
| N6 |
2.4152 |
1.3301 |
3.0182 |
2.7148 |
3.5837 |
| 3.8371 |
4.4347 |
1.0240 |
1.0169 |
| H7 |
2.0390 |
2.5246 |
3.6490 |
2.4686 |
1.0240 |
3.8371 |
| 1.7754 |
4.3244 |
4.5252 |
| H8 |
2.0351 |
3.3643 |
2.8554 |
4.0230 |
1.0169 |
4.4347 |
1.7754 |
| 4.5252 |
5.3440 |
| H9 |
2.5246 |
2.0390 |
2.4686 |
3.6490 |
3.8371 |
1.0240 |
4.3244 |
4.5252 |
| 1.7754 |
| H10 |
3.3643 |
2.0351 |
4.0230 |
2.8554 |
4.4347 |
1.0169 |
4.5252 |
5.3440 |
1.7754 |
|
Maximum atom distance is 5.3440Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
121.718 |
|
C1 |
C2 |
N6 |
114.602 |
|
C2 |
C1 |
S3 |
121.718 |
|
C2 |
C1 |
N5 |
114.602 |
|
S3 |
C1 |
N5 |
123.680 |
|
S4 |
C2 |
N6 |
123.680 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.454 |
|
C1 |
N5 |
H8 |
119.654 |
|
C2 |
N6 |
H9 |
119.454 |
|
C2 |
N6 |
H10 |
119.654 |
|
H7 |
N5 |
H8 |
120.892 |
|
H9 |
N6 |
H10 |
120.892 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.