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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
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6595 |
-0.0677 |
0.0000 |
|
1.4877 |
-0.7352 |
-0.0677 |
| S2 |
0.1050 |
-0.1298 |
0.0000 |
|
-0.0941 |
0.0465 |
-0.1298 |
| N3 |
0.5302 |
1.4755 |
0.0000 |
|
-0.4753 |
0.2349 |
1.4755 |
| O4 |
0.5302 |
-0.6918 |
1.2611 |
|
-1.0341 |
-0.8957 |
-0.6918 |
| O5 |
0.5302 |
-0.6918 |
-1.2611 |
|
0.0834 |
1.3655 |
-0.6918 |
| H6 |
-2.0173 |
-1.0926 |
0.0000 |
|
1.8085 |
-0.8938 |
-1.0926 |
| H7 |
-1.9946 |
0.4481 |
0.8926 |
|
1.3927 |
-1.6839 |
0.4481 |
| H8 |
-1.9946 |
0.4481 |
-0.8926 |
|
2.1837 |
-0.0835 |
0.4481 |
| H9 |
1.0448 |
1.7095 |
0.8360 |
|
-1.3071 |
-0.2866 |
1.7095 |
| H10 |
1.0448 |
1.7095 |
-0.8360 |
|
-0.5663 |
1.2124 |
1.7095 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 1.7656 |
2.6789 |
2.6028 |
2.6028 |
1.0855 |
1.0841 |
1.0841 |
3.3423 |
3.3423 |
| S2 |
1.7656 |
| 1.6606 |
1.4447 |
1.4447 |
2.3305 |
2.3535 |
2.3535 |
2.2282 |
2.2282 |
| N3 |
2.6789 |
1.6606 |
| 2.5074 |
2.5074 |
3.6173 |
2.8683 |
2.8683 |
1.0092 |
1.0092 |
| O4 |
2.6028 |
1.4447 |
2.5074 |
| 2.5222 |
2.8707 |
2.7946 |
3.5089 |
2.4923 |
3.2293 |
| O5 |
2.6028 |
1.4447 |
2.5074 |
2.5222 |
| 2.8707 |
3.5089 |
2.7946 |
3.2293 |
2.4923 |
| H6 |
1.0855 |
2.3305 |
3.6173 |
2.8707 |
2.8707 |
| 1.7808 |
1.7808 |
4.2341 |
4.2341 |
| H7 |
1.0841 |
2.3535 |
2.8683 |
2.7946 |
3.5089 |
1.7808 |
| 1.7852 |
3.2913 |
3.7171 |
| H8 |
1.0841 |
2.3535 |
2.8683 |
3.5089 |
2.7946 |
1.7808 |
1.7852 |
| 3.7171 |
3.2913 |
| H9 |
3.3423 |
2.2282 |
1.0092 |
2.4923 |
3.2293 |
4.2341 |
3.2913 |
3.7171 |
| 1.6720 |
| H10 |
3.3423 |
2.2282 |
1.0092 |
3.2293 |
2.4923 |
4.2341 |
3.7171 |
3.2913 |
1.6720 |
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Maximum atom distance is 4.2341Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
N3 |
102.824 |
|
C1 |
S2 |
O4 |
107.928 |
|
C1 |
S2 |
O5 |
107.928 |
|
N3 |
S2 |
O4 |
107.498 |
|
N3 |
S2 |
O5 |
107.498 |
|
O4 |
S2 |
O5 |
121.604 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H6 |
107.233 |
|
S2 |
C1 |
H7 |
109.007 |
|
S2 |
C1 |
H8 |
109.007 |
|
S2 |
N3 |
H9 |
110.777 |
|
S2 |
N3 |
H10 |
110.777 |
|
H6 |
C1 |
H7 |
110.328 |
|
H6 |
C1 |
H8 |
110.328 |
|
H7 |
C1 |
H8 |
110.849 |
|
H9 |
N3 |
H10 |
111.864 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.