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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
B3LYP/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0501 |
0.7632 |
0.0000 |
|
0.6761 |
0.3576 |
0.0000 |
| C2 |
0.0501 |
-0.7632 |
0.0000 |
|
-0.6761 |
-0.3576 |
0.0000 |
| S3 |
1.2974 |
1.7401 |
0.0000 |
|
0.8013 |
2.0172 |
0.0000 |
| S4 |
-1.2974 |
-1.7401 |
0.0000 |
|
-0.8013 |
-2.0172 |
0.0000 |
| N5 |
-1.2974 |
1.2175 |
0.0000 |
|
1.7170 |
-0.4663 |
0.0000 |
| N6 |
1.2974 |
-1.2175 |
0.0000 |
|
-1.7170 |
0.4663 |
0.0000 |
| H7 |
-2.0568 |
0.5453 |
0.0000 |
|
1.5428 |
-1.4654 |
0.0000 |
| H8 |
-1.4693 |
2.2076 |
0.0000 |
|
2.6502 |
-0.0934 |
0.0000 |
| H9 |
2.0568 |
-0.5453 |
0.0000 |
|
-1.5428 |
1.4654 |
0.0000 |
| H10 |
1.4693 |
-2.2076 |
0.0000 |
|
-2.6502 |
0.0934 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5297 |
1.6644 |
2.7969 |
1.3275 |
2.3956 |
2.0185 |
2.0250 |
2.4801 |
3.3368 |
| C2 |
1.5297 |
| 2.7969 |
1.6644 |
2.3956 |
1.3275 |
2.4801 |
3.3368 |
2.0185 |
2.0250 |
| S3 |
1.6644 |
2.7969 |
| 4.3411 |
2.6470 |
2.9576 |
3.5607 |
2.8059 |
2.4082 |
3.9515 |
| S4 |
2.7969 |
1.6644 |
4.3411 |
| 2.9576 |
2.6470 |
2.4082 |
3.9515 |
3.5607 |
2.8059 |
| N5 |
1.3275 |
2.3956 |
2.6470 |
2.9576 |
| 3.5584 |
1.0142 |
1.0049 |
3.7892 |
4.4029 |
| N6 |
2.3956 |
1.3275 |
2.9576 |
2.6470 |
3.5584 |
| 3.7892 |
4.4029 |
1.0142 |
1.0049 |
| H7 |
2.0185 |
2.4801 |
3.5607 |
2.4082 |
1.0142 |
3.7892 |
| 1.7631 |
4.2557 |
4.4734 |
| H8 |
2.0250 |
3.3368 |
2.8059 |
3.9515 |
1.0049 |
4.4029 |
1.7631 |
| 4.4734 |
5.3037 |
| H9 |
2.4801 |
2.0185 |
2.4082 |
3.5607 |
3.7892 |
1.0142 |
4.2557 |
4.4734 |
| 1.7631 |
| H10 |
3.3368 |
2.0250 |
3.9515 |
2.8059 |
4.4029 |
1.0049 |
4.4734 |
5.3037 |
1.7631 |
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Maximum atom distance is 5.3037Å
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 |
113.765 |
|
C2 |
C1 |
S3 |
122.188 |
|
C2 |
C1 |
N5 |
113.765 |
|
S3 |
C1 |
N5 |
124.047 |
|
S4 |
C2 |
N6 |
124.047 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.472 |
|
C1 |
N5 |
H8 |
119.857 |
|
C2 |
N6 |
H9 |
118.472 |
|
C2 |
N6 |
H10 |
119.857 |
|
H7 |
N5 |
H8 |
121.671 |
|
H9 |
N6 |
H10 |
121.671 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.