|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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/3-21G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0527 |
0.7701 |
0.0000 |
|
0.6853 |
0.3553 |
0.0000 |
| C2 |
0.0527 |
-0.7701 |
0.0000 |
|
-0.6853 |
-0.3553 |
0.0000 |
| S3 |
1.3070 |
1.7399 |
0.0000 |
|
0.8068 |
2.0211 |
0.0000 |
| S4 |
-1.3070 |
-1.7399 |
0.0000 |
|
-0.8068 |
-2.0211 |
0.0000 |
| N5 |
-1.3070 |
1.2230 |
0.0000 |
|
1.7243 |
-0.4806 |
0.0000 |
| N6 |
1.3070 |
-1.2230 |
0.0000 |
|
-1.7243 |
0.4806 |
0.0000 |
| H7 |
-2.0741 |
0.5431 |
0.0000 |
|
1.5422 |
-1.4894 |
0.0000 |
| H8 |
-1.4844 |
2.2222 |
0.0000 |
|
2.6700 |
-0.1127 |
0.0000 |
| H9 |
2.0741 |
-0.5431 |
0.0000 |
|
-1.5422 |
1.4894 |
0.0000 |
| H10 |
1.4844 |
-2.2222 |
0.0000 |
|
-2.6700 |
0.1127 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5438 |
1.6702 |
2.8060 |
1.3335 |
2.4128 |
2.0340 |
2.0392 |
2.4995 |
3.3640 |
| C2 |
1.5438 |
| 2.8060 |
1.6702 |
2.4128 |
1.3335 |
2.4995 |
3.3640 |
2.0340 |
2.0392 |
| S3 |
1.6702 |
2.8060 |
| 4.3523 |
2.6647 |
2.9629 |
3.5867 |
2.8328 |
2.4084 |
3.9661 |
| S4 |
2.8060 |
1.6702 |
4.3523 |
| 2.9629 |
2.6647 |
2.4084 |
3.9661 |
3.5867 |
2.8328 |
| N5 |
1.3335 |
2.4128 |
2.6647 |
2.9629 |
| 3.5800 |
1.0250 |
1.0148 |
3.8145 |
4.4341 |
| N6 |
2.4128 |
1.3335 |
2.9629 |
2.6647 |
3.5800 |
| 3.8145 |
4.4341 |
1.0250 |
1.0148 |
| H7 |
2.0340 |
2.4995 |
3.5867 |
2.4084 |
1.0250 |
3.8145 |
| 1.7796 |
4.2880 |
4.5066 |
| H8 |
2.0392 |
3.3640 |
2.8328 |
3.9661 |
1.0148 |
4.4341 |
1.7796 |
| 4.5066 |
5.3448 |
| H9 |
2.4995 |
2.0340 |
2.4084 |
3.5867 |
3.8145 |
1.0250 |
4.2880 |
4.5066 |
| 1.7796 |
| H10 |
3.3640 |
2.0392 |
3.9661 |
2.8328 |
4.4341 |
1.0148 |
4.5066 |
5.3448 |
1.7796 |
|
Maximum atom distance is 5.3448Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
121.579 |
|
C1 |
C2 |
N6 |
113.772 |
|
C2 |
C1 |
S3 |
121.579 |
|
C2 |
C1 |
N5 |
113.772 |
|
S3 |
C1 |
N5 |
124.649 |
|
S4 |
C2 |
N6 |
124.649 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.589 |
|
C1 |
N5 |
H8 |
119.923 |
|
C2 |
N6 |
H9 |
118.589 |
|
C2 |
N6 |
H10 |
119.923 |
|
H7 |
N5 |
H8 |
121.488 |
|
H9 |
N6 |
H10 |
121.488 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.