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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
B2PLYP=FULLultrafine/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0622 |
0.7558 |
0.0000 |
|
0.6753 |
0.3450 |
0.0000 |
| C2 |
0.0622 |
-0.7558 |
0.0000 |
|
-0.6753 |
-0.3450 |
0.0000 |
| S3 |
1.3201 |
1.7924 |
0.0000 |
|
0.8291 |
2.0659 |
0.0000 |
| S4 |
-1.3201 |
-1.7924 |
0.0000 |
|
-0.8291 |
-2.0659 |
0.0000 |
| N5 |
-1.3201 |
1.2170 |
0.0000 |
|
1.7297 |
-0.4817 |
0.0000 |
| N6 |
1.3201 |
-1.2170 |
0.0000 |
|
-1.7297 |
0.4817 |
0.0000 |
| H7 |
-2.0940 |
0.5589 |
0.0000 |
|
1.5775 |
-1.4862 |
0.0000 |
| H8 |
-1.4887 |
2.2116 |
0.0000 |
|
2.6640 |
-0.1015 |
0.0000 |
| H9 |
2.0940 |
-0.5589 |
0.0000 |
|
-1.5775 |
1.4862 |
0.0000 |
| H10 |
1.4887 |
-2.2116 |
0.0000 |
|
-2.6640 |
0.1015 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5167 |
1.7278 |
2.8417 |
1.3398 |
2.4089 |
2.0413 |
2.0382 |
2.5254 |
3.3482 |
| C2 |
1.5167 |
| 2.8417 |
1.7278 |
2.4089 |
1.3398 |
2.5254 |
3.3482 |
2.0413 |
2.0382 |
| S3 |
1.7278 |
2.8417 |
| 4.4521 |
2.7021 |
3.0095 |
3.6301 |
2.8399 |
2.4754 |
4.0075 |
| S4 |
2.8417 |
1.7278 |
4.4521 |
| 3.0095 |
2.7021 |
2.4754 |
4.0075 |
3.6301 |
2.8399 |
| N5 |
1.3398 |
2.4089 |
2.7021 |
3.0095 |
| 3.5910 |
1.0160 |
1.0087 |
3.8483 |
4.4322 |
| N6 |
2.4089 |
1.3398 |
3.0095 |
2.7021 |
3.5910 |
| 3.8483 |
4.4322 |
1.0160 |
1.0087 |
| H7 |
2.0413 |
2.5254 |
3.6301 |
2.4754 |
1.0160 |
3.8483 |
| 1.7601 |
4.3346 |
4.5290 |
| H8 |
2.0382 |
3.3482 |
2.8399 |
4.0075 |
1.0087 |
4.4322 |
1.7601 |
| 4.5290 |
5.3319 |
| H9 |
2.5254 |
2.0413 |
2.4754 |
3.6301 |
3.8483 |
1.0160 |
4.3346 |
4.5290 |
| 1.7601 |
| H10 |
3.3482 |
2.0382 |
4.0075 |
2.8399 |
4.4322 |
1.0087 |
4.5290 |
5.3319 |
1.7601 |
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Maximum atom distance is 5.3319Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.163 |
|
C1 |
C2 |
N6 |
114.843 |
|
C2 |
C1 |
S3 |
122.163 |
|
C2 |
C1 |
N5 |
114.843 |
|
S3 |
C1 |
N5 |
122.994 |
|
S4 |
C2 |
N6 |
122.994 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.484 |
|
C1 |
N5 |
H8 |
119.764 |
|
C2 |
N6 |
H9 |
119.484 |
|
C2 |
N6 |
H10 |
119.764 |
|
H7 |
N5 |
H8 |
120.752 |
|
H9 |
N6 |
H10 |
120.752 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.