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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
mPW1PW91/6-311G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0489 |
0.7627 |
0.0000 |
|
0.6734 |
0.3615 |
0.0000 |
| C2 |
0.0489 |
-0.7627 |
0.0000 |
|
-0.6734 |
-0.3615 |
0.0000 |
| S3 |
1.2940 |
1.7380 |
0.0000 |
|
0.7919 |
2.0169 |
0.0000 |
| S4 |
-1.2940 |
-1.7380 |
0.0000 |
|
-0.7919 |
-2.0169 |
0.0000 |
| N5 |
-1.2940 |
1.2096 |
0.0000 |
|
1.7107 |
-0.4596 |
0.0000 |
| N6 |
1.2940 |
-1.2096 |
0.0000 |
|
-1.7107 |
0.4596 |
0.0000 |
| H7 |
-2.0541 |
0.5404 |
0.0000 |
|
1.5440 |
-1.4585 |
0.0000 |
| H8 |
-1.4722 |
2.1979 |
0.0000 |
|
2.6439 |
-0.0887 |
0.0000 |
| H9 |
2.0541 |
-0.5404 |
0.0000 |
|
-1.5440 |
1.4585 |
0.0000 |
| H10 |
1.4722 |
-2.1979 |
0.0000 |
|
-2.6439 |
0.0887 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5286 |
1.6597 |
2.7935 |
1.3229 |
2.3861 |
2.0175 |
2.0213 |
2.4740 |
3.3285 |
| C2 |
1.5286 |
| 2.7935 |
1.6597 |
2.3861 |
1.3229 |
2.4740 |
3.3285 |
2.0175 |
2.0213 |
| S3 |
1.6597 |
2.7935 |
| 4.3336 |
2.6415 |
2.9476 |
3.5559 |
2.8042 |
2.4018 |
3.9399 |
| S4 |
2.7935 |
1.6597 |
4.3336 |
| 2.9476 |
2.6415 |
2.4018 |
3.9399 |
3.5559 |
2.8042 |
| N5 |
1.3229 |
2.3861 |
2.6415 |
2.9476 |
| 3.5427 |
1.0127 |
1.0043 |
3.7779 |
4.3890 |
| N6 |
2.3861 |
1.3229 |
2.9476 |
2.6415 |
3.5427 |
| 3.7779 |
4.3890 |
1.0127 |
1.0043 |
| H7 |
2.0175 |
2.4740 |
3.5559 |
2.4018 |
1.0127 |
3.7779 |
| 1.7568 |
4.2480 |
4.4646 |
| H8 |
2.0213 |
3.3285 |
2.8042 |
3.9399 |
1.0043 |
4.3890 |
1.7568 |
| 4.4646 |
5.2908 |
| H9 |
2.4740 |
2.0175 |
2.4018 |
3.5559 |
3.7779 |
1.0127 |
4.2480 |
4.4646 |
| 1.7568 |
| H10 |
3.3285 |
2.0213 |
3.9399 |
2.8042 |
4.3890 |
1.0043 |
4.4646 |
5.2908 |
1.7568 |
|
Maximum atom distance is 5.2908Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.318 |
|
C1 |
C2 |
N6 |
113.411 |
|
C2 |
C1 |
S3 |
122.318 |
|
C2 |
C1 |
N5 |
113.411 |
|
S3 |
C1 |
N5 |
124.271 |
|
S4 |
C2 |
N6 |
124.271 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.896 |
|
C1 |
N5 |
H8 |
119.960 |
|
C2 |
N6 |
H9 |
118.896 |
|
C2 |
N6 |
H10 |
119.960 |
|
H7 |
N5 |
H8 |
121.144 |
|
H9 |
N6 |
H10 |
121.144 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.