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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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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/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.0489 |
0.7605 |
0.0000 |
| C2 |
0.0489 |
-0.7605 |
0.0000 |
| S3 |
1.2969 |
1.7335 |
0.0000 |
| S4 |
-1.2969 |
-1.7335 |
0.0000 |
| N5 |
-1.2969 |
1.2123 |
0.0000 |
| N6 |
1.2969 |
-1.2123 |
0.0000 |
| H7 |
-2.0515 |
0.5369 |
0.0000 |
| H8 |
-1.4693 |
2.2013 |
0.0000 |
| H9 |
2.0515 |
-0.5369 |
0.0000 |
| H10 |
1.4693 |
-2.2013 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5241 |
1.6607 |
2.7888 |
1.3273 |
2.3881 |
2.0150 |
2.0232 |
2.4688 |
3.3282 |
| C2 |
1.5241 |
| 2.7888 |
1.6607 |
2.3881 |
1.3273 |
2.4688 |
3.3282 |
2.0150 |
2.0232 |
| S3 |
1.6607 |
2.7888 |
| 4.3298 |
2.6457 |
2.9458 |
3.5558 |
2.8055 |
2.3925 |
3.9385 |
| S4 |
2.7888 |
1.6607 |
4.3298 |
| 2.9458 |
2.6457 |
2.3925 |
3.9385 |
3.5558 |
2.8055 |
| N5 |
1.3273 |
2.3881 |
2.6457 |
2.9458 |
| 3.5506 |
1.0127 |
1.0039 |
3.7778 |
4.3937 |
| N6 |
2.3881 |
1.3273 |
2.9458 |
2.6457 |
3.5506 |
| 3.7778 |
4.3937 |
1.0127 |
1.0039 |
| H7 |
2.0150 |
2.4688 |
3.5558 |
2.3925 |
1.0127 |
3.7778 |
| 1.7633 |
4.2412 |
4.4602 |
| H8 |
2.0232 |
3.3282 |
2.8055 |
3.9385 |
1.0039 |
4.3937 |
1.7633 |
| 4.4602 |
5.2932 |
| H9 |
2.4688 |
2.0150 |
2.3925 |
3.5558 |
3.7778 |
1.0127 |
4.2412 |
4.4602 |
| 1.7633 |
| H10 |
3.3282 |
2.0232 |
3.9385 |
2.8055 |
4.3937 |
1.0039 |
4.4602 |
5.2932 |
1.7633 |
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Maximum atom distance is 5.2932Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.185 |
|
C1 |
C2 |
N6 |
113.583 |
|
C2 |
C1 |
S3 |
122.185 |
|
C2 |
C1 |
N5 |
113.583 |
|
S3 |
C1 |
N5 |
124.232 |
|
S4 |
C2 |
N6 |
124.232 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.266 |
|
C1 |
N5 |
H8 |
119.792 |
|
C2 |
N6 |
H9 |
118.266 |
|
C2 |
N6 |
H10 |
119.792 |
|
H7 |
N5 |
H8 |
121.943 |
|
H9 |
N6 |
H10 |
121.943 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.