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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
G2
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0417 |
0.7621 |
0.0000 |
|
0.6716 |
0.3626 |
0.0000 |
| C2 |
0.0417 |
-0.7621 |
0.0000 |
|
-0.6716 |
-0.3626 |
0.0000 |
| S3 |
1.2960 |
1.7371 |
0.0000 |
|
0.8041 |
2.0126 |
0.0000 |
| S4 |
-1.2960 |
-1.7371 |
0.0000 |
|
-0.8041 |
-2.0126 |
0.0000 |
| N5 |
-1.2960 |
1.2205 |
0.0000 |
|
1.7178 |
-0.4674 |
0.0000 |
| N6 |
1.2960 |
-1.2205 |
0.0000 |
|
-1.7178 |
0.4674 |
0.0000 |
| H7 |
-2.0680 |
0.5579 |
0.0000 |
|
1.5561 |
-1.4719 |
0.0000 |
| H8 |
-1.4626 |
2.2188 |
0.0000 |
|
2.6561 |
-0.0880 |
0.0000 |
| H9 |
2.0680 |
-0.5579 |
0.0000 |
|
-1.5561 |
1.4719 |
0.0000 |
| H10 |
1.4626 |
-2.2188 |
0.0000 |
|
-2.6561 |
0.0880 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5264 |
1.6553 |
2.7962 |
1.3354 |
2.3917 |
2.0365 |
2.0350 |
2.4886 |
3.3390 |
| C2 |
1.5264 |
| 2.7962 |
1.6553 |
2.3917 |
1.3354 |
2.4886 |
3.3390 |
2.0365 |
2.0350 |
| S3 |
1.6553 |
2.7962 |
| 4.3345 |
2.6429 |
2.9576 |
3.5647 |
2.8004 |
2.4213 |
3.9594 |
| S4 |
2.7962 |
1.6553 |
4.3345 |
| 2.9576 |
2.6429 |
2.4213 |
3.9594 |
3.5647 |
2.8004 |
| N5 |
1.3354 |
2.3917 |
2.6429 |
2.9576 |
| 3.5605 |
1.0174 |
1.0121 |
3.8051 |
4.4090 |
| N6 |
2.3917 |
1.3354 |
2.9576 |
2.6429 |
3.5605 |
| 3.8051 |
4.4090 |
1.0174 |
1.0121 |
| H7 |
2.0365 |
2.4886 |
3.5647 |
2.4213 |
1.0174 |
3.8051 |
| 1.7678 |
4.2838 |
4.4917 |
| H8 |
2.0350 |
3.3390 |
2.8004 |
3.9594 |
1.0121 |
4.4090 |
1.7678 |
| 4.4917 |
5.3151 |
| H9 |
2.4886 |
2.0365 |
2.4213 |
3.5647 |
3.8051 |
1.0174 |
4.2838 |
4.4917 |
| 1.7678 |
| H10 |
3.3390 |
2.0350 |
3.9594 |
2.8004 |
4.4090 |
1.0121 |
4.4917 |
5.3151 |
1.7678 |
|
Maximum atom distance is 5.3151Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.673 |
|
C1 |
C2 |
N6 |
114.448 |
|
C2 |
C1 |
S3 |
122.673 |
|
C2 |
C1 |
N5 |
114.448 |
|
S3 |
C1 |
N5 |
122.879 |
|
S4 |
C2 |
N6 |
122.879 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
120.075 |
|
C1 |
N5 |
H8 |
118.945 |
|
C2 |
N6 |
H9 |
120.075 |
|
C2 |
N6 |
H10 |
118.945 |
|
H7 |
N5 |
H8 |
120.979 |
|
H9 |
N6 |
H10 |
120.979 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.