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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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Geometry for CH3SO2NH2 (methanesulfonamide)
1A' CS
1910171554
InChI=1S/CH5NO2S/c1-5(2,3)4/h1H3,(H2,2,3,4) INChIKey=HNQIVZYLYMDVSB-UHFFFAOYSA-N
CCD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6681 |
-0.0600 |
0.0000 |
|
-1.5249 |
0.0000 |
0.6787 |
| S2 |
0.1056 |
-0.1334 |
0.0000 |
|
0.0363 |
0.0000 |
-0.1662 |
| N3 |
0.5313 |
1.4898 |
0.0000 |
|
1.1316 |
0.0000 |
1.1051 |
| O4 |
0.5313 |
-0.6987 |
1.2726 |
|
0.1705 |
1.2726 |
-0.8610 |
| O5 |
0.5313 |
-0.6987 |
-1.2726 |
|
0.1705 |
-1.2726 |
-0.8610 |
| H6 |
-2.0341 |
-1.0901 |
0.0000 |
|
-2.3062 |
0.0000 |
-0.0859 |
| H7 |
-2.0007 |
0.4624 |
0.8990 |
|
-1.5943 |
0.8990 |
1.2941 |
| H8 |
-2.0007 |
0.4624 |
-0.8990 |
|
-1.5943 |
-0.8990 |
1.2941 |
| H9 |
1.0672 |
1.7045 |
0.8391 |
|
1.7073 |
0.8391 |
1.0626 |
| H10 |
1.0672 |
1.7045 |
-0.8391 |
|
1.7073 |
-0.8391 |
1.0626 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 1.7752 |
2.6906 |
2.6201 |
2.6201 |
1.0931 |
1.0917 |
1.0917 |
3.3614 |
3.3614 |
| S2 |
1.7752 |
| 1.6781 |
1.4562 |
1.4562 |
2.3438 |
2.3663 |
2.3663 |
2.2375 |
2.2375 |
| N3 |
2.6906 |
1.6781 |
| 2.5316 |
2.5316 |
3.6382 |
2.8766 |
2.8766 |
1.0185 |
1.0185 |
| O4 |
2.6201 |
1.4562 |
2.5316 |
| 2.5453 |
2.8903 |
2.8104 |
3.5320 |
2.5000 |
3.2437 |
| O5 |
2.6201 |
1.4562 |
2.5316 |
2.5453 |
| 2.8903 |
3.5320 |
2.8104 |
3.2437 |
2.5000 |
| H6 |
1.0931 |
2.3438 |
3.6382 |
2.8903 |
2.8903 |
| 1.7943 |
1.7943 |
4.2581 |
4.2581 |
| H7 |
1.0917 |
2.3663 |
2.8766 |
2.8104 |
3.5320 |
1.7943 |
| 1.7981 |
3.3103 |
3.7384 |
| H8 |
1.0917 |
2.3663 |
2.8766 |
3.5320 |
2.8104 |
1.7943 |
1.7981 |
| 3.7384 |
3.3103 |
| H9 |
3.3614 |
2.2375 |
1.0185 |
2.5000 |
3.2437 |
4.2581 |
3.3103 |
3.7384 |
| 1.6781 |
| H10 |
3.3614 |
2.2375 |
1.0185 |
3.2437 |
2.5000 |
4.2581 |
3.7384 |
3.3103 |
1.6781 |
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Maximum atom distance is 4.2581Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
N3 |
102.327 |
|
C1 |
S2 |
O4 |
107.947 |
|
C1 |
S2 |
O5 |
107.947 |
|
N3 |
S2 |
O4 |
107.538 |
|
N3 |
S2 |
O5 |
107.538 |
|
O4 |
S2 |
O5 |
121.849 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H6 |
107.193 |
|
S2 |
C1 |
H7 |
108.914 |
|
S2 |
C1 |
H8 |
108.914 |
|
S2 |
N3 |
H9 |
109.717 |
|
S2 |
N3 |
H10 |
109.717 |
|
H6 |
C1 |
H7 |
110.421 |
|
H6 |
C1 |
H8 |
110.421 |
|
H7 |
C1 |
H8 |
110.880 |
|
H9 |
N3 |
H10 |
110.945 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.