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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
B2PLYP=FULLultrafine/6-31G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0474 |
0.7640 |
0.0000 |
|
0.6739 |
0.3629 |
0.0000 |
| C2 |
0.0474 |
-0.7640 |
0.0000 |
|
-0.6739 |
-0.3629 |
0.0000 |
| S3 |
1.3002 |
1.7459 |
0.0000 |
|
0.7971 |
2.0256 |
0.0000 |
| S4 |
-1.3002 |
-1.7459 |
0.0000 |
|
-0.7971 |
-2.0256 |
0.0000 |
| N5 |
-1.3002 |
1.2153 |
0.0000 |
|
1.7183 |
-0.4632 |
0.0000 |
| N6 |
1.3002 |
-1.2153 |
0.0000 |
|
-1.7183 |
0.4632 |
0.0000 |
| H7 |
-2.0588 |
0.5418 |
0.0000 |
|
1.5466 |
-1.4630 |
0.0000 |
| H8 |
-1.4717 |
2.2071 |
0.0000 |
|
2.6514 |
-0.0856 |
0.0000 |
| H9 |
2.0588 |
-0.5418 |
0.0000 |
|
-1.5466 |
1.4630 |
0.0000 |
| H10 |
1.4717 |
-2.2071 |
0.0000 |
|
-2.6514 |
0.0856 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5309 |
1.6673 |
2.8052 |
1.3316 |
2.3944 |
2.0237 |
2.0277 |
2.4781 |
3.3369 |
| C2 |
1.5309 |
| 2.8052 |
1.6673 |
2.3944 |
1.3316 |
2.4781 |
3.3369 |
2.0237 |
2.0277 |
| S3 |
1.6673 |
2.8052 |
| 4.3536 |
2.6539 |
2.9611 |
3.5683 |
2.8100 |
2.4102 |
3.9567 |
| S4 |
2.8052 |
1.6673 |
4.3536 |
| 2.9611 |
2.6539 |
2.4102 |
3.9567 |
3.5683 |
2.8100 |
| N5 |
1.3316 |
2.3944 |
2.6539 |
2.9611 |
| 3.5594 |
1.0145 |
1.0066 |
3.7908 |
4.4041 |
| N6 |
2.3944 |
1.3316 |
2.9611 |
2.6539 |
3.5594 |
| 3.7908 |
4.4041 |
1.0145 |
1.0066 |
| H7 |
2.0237 |
2.4781 |
3.5683 |
2.4102 |
1.0145 |
3.7908 |
| 1.7658 |
4.2579 |
4.4745 |
| H8 |
2.0277 |
3.3369 |
2.8100 |
3.9567 |
1.0066 |
4.4041 |
1.7658 |
| 4.4745 |
5.3056 |
| H9 |
2.4781 |
2.0237 |
2.4102 |
3.5683 |
3.7908 |
1.0145 |
4.2579 |
4.4745 |
| 1.7658 |
| H10 |
3.3369 |
2.0277 |
3.9567 |
2.8100 |
4.4041 |
1.0066 |
4.4745 |
5.3056 |
1.7658 |
|
Maximum atom distance is 5.3056Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.534 |
|
C1 |
C2 |
N6 |
113.357 |
|
C2 |
C1 |
S3 |
122.534 |
|
C2 |
C1 |
N5 |
113.357 |
|
S3 |
C1 |
N5 |
124.109 |
|
S4 |
C2 |
N6 |
124.109 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.595 |
|
C1 |
N5 |
H8 |
119.622 |
|
C2 |
N6 |
H9 |
118.595 |
|
C2 |
N6 |
H10 |
119.622 |
|
H7 |
N5 |
H8 |
121.783 |
|
H9 |
N6 |
H10 |
121.783 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.