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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
MP2=FULL/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0458 |
0.7568 |
0.0000 |
|
0.6668 |
0.3610 |
0.0000 |
| C2 |
0.0458 |
-0.7568 |
0.0000 |
|
-0.6668 |
-0.3610 |
0.0000 |
| S3 |
1.2944 |
1.7182 |
0.0000 |
|
0.7749 |
2.0068 |
0.0000 |
| S4 |
-1.2944 |
-1.7182 |
0.0000 |
|
-0.7749 |
-2.0068 |
0.0000 |
| N5 |
-1.2944 |
1.2004 |
0.0000 |
|
1.7031 |
-0.4647 |
0.0000 |
| N6 |
1.2944 |
-1.2004 |
0.0000 |
|
-1.7031 |
0.4647 |
0.0000 |
| H7 |
-2.0361 |
0.5116 |
0.0000 |
|
1.5102 |
-1.4584 |
0.0000 |
| H8 |
-1.4733 |
2.1874 |
0.0000 |
|
2.6356 |
-0.0950 |
0.0000 |
| H9 |
2.0361 |
-0.5116 |
0.0000 |
|
-1.5102 |
1.4584 |
0.0000 |
| H10 |
1.4733 |
-2.1874 |
0.0000 |
|
-2.6356 |
0.0950 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5164 |
1.6494 |
2.7721 |
1.3250 |
2.3721 |
2.0053 |
2.0210 |
2.4379 |
3.3131 |
| C2 |
1.5164 |
| 2.7721 |
1.6494 |
2.3721 |
1.3250 |
2.4379 |
3.3131 |
2.0053 |
2.0210 |
| S3 |
1.6494 |
2.7721 |
| 4.3024 |
2.6401 |
2.9186 |
3.5423 |
2.8072 |
2.3499 |
3.9098 |
| S4 |
2.7721 |
1.6494 |
4.3024 |
| 2.9186 |
2.6401 |
2.3499 |
3.9098 |
3.5423 |
2.8072 |
| N5 |
1.3250 |
2.3721 |
2.6401 |
2.9186 |
| 3.5307 |
1.0122 |
1.0031 |
3.7447 |
4.3746 |
| N6 |
2.3721 |
1.3250 |
2.9186 |
2.6401 |
3.5307 |
| 3.7447 |
4.3746 |
1.0122 |
1.0031 |
| H7 |
2.0053 |
2.4379 |
3.5423 |
2.3499 |
1.0122 |
3.7447 |
| 1.7679 |
4.1988 |
4.4272 |
| H8 |
2.0210 |
3.3131 |
2.8072 |
3.9098 |
1.0031 |
4.3746 |
1.7679 |
| 4.4272 |
5.2746 |
| H9 |
2.4379 |
2.0053 |
2.3499 |
3.5423 |
3.7447 |
1.0122 |
4.1988 |
4.4272 |
| 1.7679 |
| H10 |
3.3131 |
2.0210 |
3.9098 |
2.8072 |
4.3746 |
1.0031 |
4.4272 |
5.2746 |
1.7679 |
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Maximum atom distance is 5.2746Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.188 |
|
C1 |
C2 |
N6 |
113.023 |
|
C2 |
C1 |
S3 |
122.188 |
|
C2 |
C1 |
N5 |
113.023 |
|
S3 |
C1 |
N5 |
124.789 |
|
S4 |
C2 |
N6 |
124.789 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
117.560 |
|
C1 |
N5 |
H8 |
119.830 |
|
C2 |
N6 |
H9 |
117.560 |
|
C2 |
N6 |
H10 |
119.830 |
|
H7 |
N5 |
H8 |
122.610 |
|
H9 |
N6 |
H10 |
122.610 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.