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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
B1B95/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0492 |
0.7595 |
0.0000 |
|
0.6704 |
0.3603 |
0.0000 |
| C2 |
0.0492 |
-0.7595 |
0.0000 |
|
-0.6704 |
-0.3603 |
0.0000 |
| S3 |
1.2924 |
1.7239 |
0.0000 |
|
0.7786 |
2.0090 |
0.0000 |
| S4 |
-1.2924 |
-1.7239 |
0.0000 |
|
-0.7786 |
-2.0090 |
0.0000 |
| N5 |
-1.2924 |
1.2004 |
0.0000 |
|
1.7025 |
-0.4611 |
0.0000 |
| N6 |
1.2924 |
-1.2004 |
0.0000 |
|
-1.7025 |
0.4611 |
0.0000 |
| H7 |
-2.0361 |
0.5130 |
0.0000 |
|
1.5129 |
-1.4560 |
0.0000 |
| H8 |
-1.4739 |
2.1859 |
0.0000 |
|
2.6347 |
-0.0936 |
0.0000 |
| H9 |
2.0361 |
-0.5130 |
0.0000 |
|
-1.5129 |
1.4560 |
0.0000 |
| H10 |
1.4739 |
-2.1859 |
0.0000 |
|
-2.6347 |
0.0936 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5221 |
1.6523 |
2.7772 |
1.3191 |
2.3751 |
2.0021 |
2.0161 |
2.4428 |
3.3159 |
| C2 |
1.5221 |
| 2.7772 |
1.6523 |
2.3751 |
1.3191 |
2.4428 |
3.3159 |
2.0021 |
2.0161 |
| S3 |
1.6523 |
2.7772 |
| 4.3092 |
2.6373 |
2.9243 |
3.5419 |
2.8046 |
2.3573 |
3.9140 |
| S4 |
2.7772 |
1.6523 |
4.3092 |
| 2.9243 |
2.6373 |
2.3573 |
3.9140 |
3.5419 |
2.8046 |
| N5 |
1.3191 |
2.3751 |
2.6373 |
2.9243 |
| 3.5278 |
1.0128 |
1.0020 |
3.7436 |
4.3726 |
| N6 |
2.3751 |
1.3191 |
2.9243 |
2.6373 |
3.5278 |
| 3.7436 |
4.3726 |
1.0128 |
1.0020 |
| H7 |
2.0021 |
2.4428 |
3.5419 |
2.3573 |
1.0128 |
3.7436 |
| 1.7649 |
4.1994 |
4.4276 |
| H8 |
2.0161 |
3.3159 |
2.8046 |
3.9140 |
1.0020 |
4.3726 |
1.7649 |
| 4.4276 |
5.2728 |
| H9 |
2.4428 |
2.0021 |
2.3573 |
3.5419 |
3.7436 |
1.0128 |
4.1994 |
4.4276 |
| 1.7649 |
| H10 |
3.3159 |
2.0161 |
3.9140 |
2.8046 |
4.3726 |
1.0020 |
4.4276 |
5.2728 |
1.7649 |
|
Maximum atom distance is 5.2728Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.007 |
|
C1 |
C2 |
N6 |
113.234 |
|
C2 |
C1 |
S3 |
122.007 |
|
C2 |
C1 |
N5 |
113.234 |
|
S3 |
C1 |
N5 |
124.759 |
|
S4 |
C2 |
N6 |
124.759 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
117.721 |
|
C1 |
N5 |
H8 |
119.967 |
|
C2 |
N6 |
H9 |
117.721 |
|
C2 |
N6 |
H10 |
119.967 |
|
H7 |
N5 |
H8 |
122.312 |
|
H9 |
N6 |
H10 |
122.312 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.