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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
B3PW91/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0481 |
0.7638 |
0.0000 |
|
0.6747 |
0.3612 |
0.0000 |
| C2 |
0.0481 |
-0.7638 |
0.0000 |
|
-0.6747 |
-0.3612 |
0.0000 |
| S3 |
1.2994 |
1.7393 |
0.0000 |
|
0.7947 |
2.0204 |
0.0000 |
| S4 |
-1.2994 |
-1.7393 |
0.0000 |
|
-0.7947 |
-2.0204 |
0.0000 |
| N5 |
-1.2994 |
1.2140 |
0.0000 |
|
1.7162 |
-0.4656 |
0.0000 |
| N6 |
1.2994 |
-1.2140 |
0.0000 |
|
-1.7162 |
0.4656 |
0.0000 |
| H7 |
-2.0570 |
0.5335 |
0.0000 |
|
1.5365 |
-1.4680 |
0.0000 |
| H8 |
-1.4772 |
2.2063 |
0.0000 |
|
2.6535 |
-0.0944 |
0.0000 |
| H9 |
2.0570 |
-0.5335 |
0.0000 |
|
-1.5365 |
1.4680 |
0.0000 |
| H10 |
1.4772 |
-2.2063 |
0.0000 |
|
-2.6535 |
0.0944 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
S4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5306 |
1.6636 |
2.7984 |
1.3298 |
2.3932 |
2.0220 |
2.0305 |
2.4728 |
3.3388 |
| C2 |
1.5306 |
| 2.7984 |
1.6636 |
2.3932 |
1.3298 |
2.4728 |
3.3388 |
2.0220 |
2.0305 |
| S3 |
1.6636 |
2.7984 |
| 4.3422 |
2.6514 |
2.9533 |
3.5665 |
2.8156 |
2.3958 |
3.9496 |
| S4 |
2.7984 |
1.6636 |
4.3422 |
| 2.9533 |
2.6514 |
2.3958 |
3.9496 |
3.5665 |
2.8156 |
| N5 |
1.3298 |
2.3932 |
2.6514 |
2.9533 |
| 3.5565 |
1.0183 |
1.0081 |
3.7841 |
4.4054 |
| N6 |
2.3932 |
1.3298 |
2.9533 |
2.6514 |
3.5565 |
| 3.7841 |
4.4054 |
1.0183 |
1.0081 |
| H7 |
2.0220 |
2.4728 |
3.5665 |
2.3958 |
1.0183 |
3.7841 |
| 1.7704 |
4.2502 |
4.4718 |
| H8 |
2.0305 |
3.3388 |
2.8156 |
3.9496 |
1.0081 |
4.4054 |
1.7704 |
| 4.4718 |
5.3103 |
| H9 |
2.4728 |
2.0220 |
2.3958 |
3.5665 |
3.7841 |
1.0183 |
4.2502 |
4.4718 |
| 1.7704 |
| H10 |
3.3388 |
2.0305 |
3.9496 |
2.8156 |
4.4054 |
1.0081 |
4.4718 |
5.3103 |
1.7704 |
|
Maximum atom distance is 5.3103Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S4 |
122.296 |
|
C1 |
C2 |
N6 |
113.396 |
|
C2 |
C1 |
S3 |
122.296 |
|
C2 |
C1 |
N5 |
113.396 |
|
S3 |
C1 |
N5 |
124.308 |
|
S4 |
C2 |
N6 |
124.308 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
118.280 |
|
C1 |
N5 |
H8 |
119.946 |
|
C2 |
N6 |
H9 |
118.280 |
|
C2 |
N6 |
H10 |
119.946 |
|
H7 |
N5 |
H8 |
121.774 |
|
H9 |
N6 |
H10 |
121.774 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.