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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
HF/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6717 |
-0.0721 |
0.0000 |
|
0.0669 |
-0.0271 |
-1.6717 |
| S2 |
0.1005 |
-0.1239 |
0.0000 |
|
0.1149 |
-0.0465 |
0.1005 |
| N3 |
0.5351 |
1.4818 |
0.0000 |
|
-1.3735 |
0.5559 |
0.5351 |
| O4 |
0.5351 |
-0.6949 |
1.2624 |
|
0.1705 |
-1.4309 |
0.5351 |
| O5 |
0.5351 |
-0.6949 |
-1.2624 |
|
1.1178 |
0.9095 |
0.5351 |
| H6 |
-2.0060 |
-1.1060 |
0.0000 |
|
1.0252 |
-0.4149 |
-2.0060 |
| H7 |
-1.9973 |
0.4428 |
0.8982 |
|
-0.7474 |
-0.6665 |
-1.9973 |
| H8 |
-1.9973 |
0.4428 |
-0.8982 |
|
-0.0735 |
0.9987 |
-1.9973 |
| H9 |
1.0573 |
1.6912 |
0.8303 |
|
-1.8792 |
-0.1352 |
1.0573 |
| H10 |
1.0573 |
1.6912 |
-0.8303 |
|
-1.2561 |
1.4042 |
1.0573 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 1.7729 |
2.6990 |
2.6175 |
2.6175 |
1.0866 |
1.0853 |
1.0853 |
3.3535 |
3.3535 |
| S2 |
1.7729 |
| 1.6635 |
1.4521 |
1.4521 |
2.3242 |
2.3513 |
2.3513 |
2.2135 |
2.2135 |
| N3 |
2.6990 |
1.6635 |
| 2.5163 |
2.5163 |
3.6268 |
2.8808 |
2.8808 |
1.0030 |
1.0030 |
| O4 |
2.6175 |
1.4521 |
2.5163 |
| 2.5248 |
2.8670 |
2.8000 |
3.5179 |
2.4805 |
3.2164 |
| O5 |
2.6175 |
1.4521 |
2.5163 |
2.5248 |
| 2.8670 |
3.5179 |
2.8000 |
3.2164 |
2.4805 |
| H6 |
1.0866 |
2.3242 |
3.6268 |
2.8670 |
2.8670 |
| 1.7904 |
1.7904 |
4.2305 |
4.2305 |
| H7 |
1.0853 |
2.3513 |
2.8808 |
2.8000 |
3.5179 |
1.7904 |
| 1.7964 |
3.3005 |
3.7251 |
| H8 |
1.0853 |
2.3513 |
2.8808 |
3.5179 |
2.8000 |
1.7904 |
1.7964 |
| 3.7251 |
3.3005 |
| H9 |
3.3535 |
2.2135 |
1.0030 |
2.4805 |
3.2164 |
4.2305 |
3.3005 |
3.7251 |
| 1.6606 |
| H10 |
3.3535 |
2.2135 |
1.0030 |
3.2164 |
2.4805 |
4.2305 |
3.7251 |
3.3005 |
1.6606 |
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Maximum atom distance is 4.2305Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
N3 |
103.471 |
|
C1 |
S2 |
O4 |
108.100 |
|
C1 |
S2 |
O5 |
108.100 |
|
N3 |
S2 |
O4 |
107.538 |
|
N3 |
S2 |
O5 |
107.538 |
|
O4 |
S2 |
O5 |
120.770 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H6 |
106.246 |
|
S2 |
C1 |
H7 |
108.285 |
|
S2 |
C1 |
H8 |
108.285 |
|
S2 |
N3 |
H9 |
109.729 |
|
S2 |
N3 |
H10 |
109.729 |
|
H6 |
C1 |
H7 |
111.045 |
|
H6 |
C1 |
H8 |
111.045 |
|
H7 |
C1 |
H8 |
111.703 |
|
H9 |
N3 |
H10 |
111.759 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.