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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/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6920 |
-0.0400 |
0.0000 |
|
-1.5402 |
0.0000 |
0.7016 |
| S2 |
0.1105 |
-0.1425 |
0.0000 |
|
0.0373 |
0.0000 |
-0.1765 |
| N3 |
0.5343 |
1.5242 |
0.0000 |
|
1.1453 |
0.0000 |
1.1388 |
| O4 |
0.5343 |
-0.7162 |
1.2955 |
|
0.1687 |
1.2955 |
-0.8775 |
| O5 |
0.5343 |
-0.7162 |
-1.2955 |
|
0.1687 |
-1.2955 |
-0.8775 |
| H6 |
-2.0712 |
-1.0729 |
0.0000 |
|
-2.3317 |
0.0000 |
-0.0627 |
| H7 |
-2.0184 |
0.4908 |
0.9052 |
|
-1.6025 |
0.9052 |
1.3216 |
| H8 |
-2.0184 |
0.4908 |
-0.9052 |
|
-1.6025 |
-0.9052 |
1.3216 |
| H9 |
1.1011 |
1.7009 |
0.8383 |
|
1.7324 |
0.8383 |
1.0508 |
| H10 |
1.1011 |
1.7009 |
-0.8383 |
|
1.7324 |
-0.8383 |
1.0508 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 1.8054 |
2.7208 |
2.6631 |
2.6631 |
1.1003 |
1.0989 |
1.0989 |
3.3963 |
3.3963 |
| S2 |
1.8054 |
| 1.7198 |
1.4788 |
1.4788 |
2.3718 |
2.3985 |
2.3985 |
2.2544 |
2.2544 |
| N3 |
2.7208 |
1.7198 |
| 2.5880 |
2.5880 |
3.6787 |
2.8989 |
2.8989 |
1.0273 |
1.0273 |
| O4 |
2.6631 |
1.4788 |
2.5880 |
| 2.5910 |
2.9316 |
2.8505 |
3.5800 |
2.5244 |
3.2737 |
| O5 |
2.6631 |
1.4788 |
2.5880 |
2.5910 |
| 2.9316 |
3.5800 |
2.8505 |
3.2737 |
2.5244 |
| H6 |
1.1003 |
2.3718 |
3.6787 |
2.9316 |
2.9316 |
| 1.8075 |
1.8075 |
4.2965 |
4.2965 |
| H7 |
1.0989 |
2.3985 |
2.8989 |
2.8505 |
3.5800 |
1.8075 |
| 1.8103 |
3.3466 |
3.7729 |
| H8 |
1.0989 |
2.3985 |
2.8989 |
3.5800 |
2.8505 |
1.8075 |
1.8103 |
| 3.7729 |
3.3466 |
| H9 |
3.3963 |
2.2544 |
1.0273 |
2.5244 |
3.2737 |
4.2965 |
3.3466 |
3.7729 |
| 1.6767 |
| H10 |
3.3963 |
2.2544 |
1.0273 |
3.2737 |
2.5244 |
4.2965 |
3.7729 |
3.3466 |
1.6767 |
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Maximum atom distance is 4.2965Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
N3 |
101.010 |
|
C1 |
S2 |
O4 |
107.947 |
|
C1 |
S2 |
O5 |
107.947 |
|
N3 |
S2 |
O4 |
107.778 |
|
N3 |
S2 |
O5 |
107.778 |
|
O4 |
S2 |
O5 |
122.331 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H6 |
106.904 |
|
S2 |
C1 |
H7 |
108.904 |
|
S2 |
C1 |
H8 |
108.904 |
|
S2 |
N3 |
H9 |
107.621 |
|
S2 |
N3 |
H10 |
107.621 |
|
H6 |
C1 |
H7 |
110.554 |
|
H6 |
C1 |
H8 |
110.554 |
|
H7 |
C1 |
H8 |
110.908 |
|
H9 |
N3 |
H10 |
109.391 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.