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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
PBEPBEultrafine/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6994 |
-0.0268 |
0.0000 |
|
-1.5420 |
0.0000 |
0.7147 |
| S2 |
0.1089 |
-0.1448 |
0.0000 |
|
0.0351 |
0.0000 |
-0.1778 |
| N3 |
0.5343 |
1.5418 |
0.0000 |
|
1.1516 |
0.0000 |
1.1561 |
| O4 |
0.5343 |
-0.7246 |
1.3111 |
|
0.1662 |
1.3111 |
-0.8848 |
| O5 |
0.5343 |
-0.7246 |
-1.3111 |
|
0.1662 |
-1.3111 |
-0.8848 |
| H6 |
-2.0767 |
-1.0658 |
0.0000 |
|
-2.3335 |
0.0000 |
-0.0569 |
| H7 |
-2.0132 |
0.5088 |
0.9133 |
|
-1.5918 |
0.9133 |
1.3335 |
| H8 |
-2.0132 |
0.5088 |
-0.9133 |
|
-1.5918 |
-0.9133 |
1.3335 |
| H9 |
1.1335 |
1.6633 |
0.8329 |
|
1.7440 |
0.8329 |
1.0050 |
| H10 |
1.1335 |
1.6633 |
-0.8329 |
|
1.7440 |
-0.8329 |
1.0050 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 1.8121 |
2.7295 |
2.6824 |
2.6824 |
1.1054 |
1.1043 |
1.1043 |
3.4023 |
3.4023 |
| S2 |
1.8121 |
| 1.7395 |
1.4953 |
1.4953 |
2.3717 |
2.4010 |
2.4010 |
2.2390 |
2.2390 |
| N3 |
2.7295 |
1.7395 |
| 2.6183 |
2.6183 |
3.6902 |
2.8968 |
2.8968 |
1.0332 |
1.0332 |
| O4 |
2.6824 |
1.4953 |
2.6183 |
| 2.6221 |
2.9416 |
2.8582 |
3.5998 |
2.5079 |
3.2646 |
| O5 |
2.6824 |
1.4953 |
2.6183 |
2.6221 |
| 2.9416 |
3.5998 |
2.8582 |
3.2646 |
2.5079 |
| H6 |
1.1054 |
2.3717 |
3.6902 |
2.9416 |
2.9416 |
| 1.8214 |
1.8214 |
4.2950 |
4.2950 |
| H7 |
1.1043 |
2.4010 |
2.8968 |
2.8582 |
3.5998 |
1.8214 |
| 1.8266 |
3.3528 |
3.7794 |
| H8 |
1.1043 |
2.4010 |
2.8968 |
3.5998 |
2.8582 |
1.8214 |
1.8266 |
| 3.7794 |
3.3528 |
| H9 |
3.4023 |
2.2390 |
1.0332 |
2.5079 |
3.2646 |
4.2950 |
3.3528 |
3.7794 |
| 1.6658 |
| H10 |
3.4023 |
2.2390 |
1.0332 |
3.2646 |
2.5079 |
4.2950 |
3.7794 |
3.3528 |
1.6658 |
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Maximum atom distance is 4.2950Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
N3 |
100.423 |
|
C1 |
S2 |
O4 |
108.010 |
|
C1 |
S2 |
O5 |
108.010 |
|
N3 |
S2 |
O4 |
107.838 |
|
N3 |
S2 |
O5 |
107.838 |
|
O4 |
S2 |
O5 |
122.511 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H6 |
106.226 |
|
S2 |
C1 |
H7 |
108.372 |
|
S2 |
C1 |
H8 |
108.372 |
|
S2 |
N3 |
H9 |
104.823 |
|
S2 |
N3 |
H10 |
104.823 |
|
H6 |
C1 |
H7 |
111.029 |
|
H6 |
C1 |
H8 |
111.029 |
|
H7 |
C1 |
H8 |
111.593 |
|
H9 |
N3 |
H10 |
107.441 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.