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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
mPW1PW91/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0486 |
0.7628 |
0.0000 |
|
0.6837 |
0.3419 |
0.0000 |
| C2 |
0.0486 |
-0.7628 |
0.0000 |
|
-0.6837 |
-0.3419 |
0.0000 |
| S3 |
1.2959 |
1.7401 |
0.0000 |
|
0.8516 |
1.9955 |
0.0000 |
| S4 |
-1.2959 |
-1.7401 |
0.0000 |
|
-0.8516 |
-1.9955 |
0.0000 |
| N5 |
-1.2959 |
1.2108 |
0.0000 |
|
1.6984 |
-0.5105 |
0.0000 |
| N6 |
1.2959 |
-1.2108 |
0.0000 |
|
-1.6984 |
0.5105 |
0.0000 |
| H7 |
-2.0573 |
0.5371 |
0.0000 |
|
1.4994 |
-1.5075 |
0.0000 |
| H8 |
-1.4732 |
2.2027 |
0.0000 |
|
2.6448 |
-0.1645 |
0.0000 |
| H9 |
2.0573 |
-0.5371 |
0.0000 |
|
-1.4994 |
1.5075 |
0.0000 |
| H10 |
1.4732 |
-2.2027 |
0.0000 |
|
-2.6448 |
0.1645 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5288 |
1.6621 |
2.7965 |
1.3253 |
2.3880 |
2.0214 |
2.0255 |
2.4748 |
3.3332 |
| C2 |
1.5288 |
| 2.7965 |
1.6621 |
2.3880 |
1.3253 |
2.4748 |
3.3332 |
2.0214 |
2.0255 |
| S3 |
1.6621 |
2.7965 |
| 4.3392 |
2.6452 |
2.9509 |
3.5624 |
2.8074 |
2.4011 |
3.9468 |
| S4 |
2.7965 |
1.6621 |
4.3392 |
| 2.9509 |
2.6452 |
2.4011 |
3.9468 |
3.5624 |
2.8074 |
| N5 |
1.3253 |
2.3880 |
2.6452 |
2.9509 |
| 3.5470 |
1.0167 |
1.0077 |
3.7814 |
4.3954 |
| N6 |
2.3880 |
1.3253 |
2.9509 |
2.6452 |
3.5470 |
| 3.7814 |
4.3954 |
1.0167 |
1.0077 |
| H7 |
2.0214 |
2.4748 |
3.5624 |
2.4011 |
1.0167 |
3.7814 |
| 1.7651 |
4.2525 |
4.4689 |
| H8 |
2.0255 |
3.3332 |
2.8074 |
3.9468 |
1.0077 |
4.3954 |
1.7651 |
| 4.4689 |
5.2999 |
| H9 |
2.4748 |
2.0214 |
2.4011 |
3.5624 |
3.7814 |
1.0167 |
4.2525 |
4.4689 |
| 1.7651 |
| H10 |
3.3332 |
2.0255 |
3.9468 |
2.8074 |
4.3954 |
1.0077 |
4.4689 |
5.2999 |
1.7651 |
|
Maximum atom distance is 5.2999Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.368 |
|
C1 |
C2 |
N6 |
113.401 |
|
C2 |
C1 |
S3 |
122.368 |
|
C2 |
C1 |
N5 |
113.401 |
|
S3 |
C1 |
N5 |
124.231 |
|
S4 |
C2 |
N6 |
124.231 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.743 |
|
C1 |
N5 |
H8 |
119.890 |
|
C2 |
N6 |
H9 |
118.743 |
|
C2 |
N6 |
H10 |
119.890 |
|
H7 |
N5 |
H8 |
121.366 |
|
H9 |
N6 |
H10 |
121.366 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.