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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
CCSD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6592 |
-0.0577 |
0.0000 |
|
1.5014 |
-0.7064 |
-0.0577 |
| S2 |
0.1095 |
-0.1326 |
0.0000 |
|
-0.0991 |
0.0466 |
-0.1326 |
| N3 |
0.5258 |
1.4733 |
0.0000 |
|
-0.4758 |
0.2238 |
1.4733 |
| O4 |
0.5258 |
-0.6912 |
1.2534 |
|
-1.0094 |
-0.9104 |
-0.6912 |
| O5 |
0.5258 |
-0.6912 |
-1.2534 |
|
0.0578 |
1.3580 |
-0.6912 |
| H6 |
-2.0185 |
-1.0869 |
0.0000 |
|
1.8264 |
-0.8593 |
-1.0869 |
| H7 |
-1.9901 |
0.4619 |
0.8975 |
|
1.4187 |
-1.6593 |
0.4619 |
| H8 |
-1.9901 |
0.4619 |
-0.8975 |
|
2.1828 |
-0.0351 |
0.4619 |
| H9 |
1.0547 |
1.6886 |
0.8355 |
|
-1.3100 |
-0.3070 |
1.6886 |
| H10 |
1.0547 |
1.6886 |
-0.8355 |
|
-0.5987 |
1.2050 |
1.6886 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 1.7703 |
2.6680 |
2.5974 |
2.5974 |
1.0900 |
1.0885 |
1.0885 |
3.3337 |
3.3337 |
| S2 |
1.7703 |
| 1.6590 |
1.4340 |
1.4340 |
2.3321 |
2.3595 |
2.3595 |
2.2155 |
2.2155 |
| N3 |
2.6680 |
1.6590 |
| 2.5012 |
2.5012 |
3.6094 |
2.8562 |
2.8562 |
1.0120 |
1.0120 |
| O4 |
2.5974 |
1.4340 |
2.5012 |
| 2.5069 |
2.8637 |
2.7903 |
3.5051 |
2.4734 |
3.2105 |
| O5 |
2.5974 |
1.4340 |
2.5012 |
2.5069 |
| 2.8637 |
3.5051 |
2.7903 |
3.2105 |
2.4734 |
| H6 |
1.0900 |
2.3321 |
3.6094 |
2.8637 |
2.8637 |
| 1.7902 |
1.7902 |
4.2244 |
4.2244 |
| H7 |
1.0885 |
2.3595 |
2.8562 |
2.7903 |
3.5051 |
1.7902 |
| 1.7949 |
3.2832 |
3.7119 |
| H8 |
1.0885 |
2.3595 |
2.8562 |
3.5051 |
2.7903 |
1.7902 |
1.7949 |
| 3.7119 |
3.2832 |
| H9 |
3.3337 |
2.2155 |
1.0120 |
2.4734 |
3.2105 |
4.2244 |
3.2832 |
3.7119 |
| 1.6710 |
| H10 |
3.3337 |
2.2155 |
1.0120 |
3.2105 |
2.4734 |
4.2244 |
3.7119 |
3.2832 |
1.6710 |
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Maximum atom distance is 4.2244Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
N3 |
102.108 |
|
C1 |
S2 |
O4 |
107.850 |
|
C1 |
S2 |
O5 |
107.850 |
|
N3 |
S2 |
O4 |
107.710 |
|
N3 |
S2 |
O5 |
107.710 |
|
O4 |
S2 |
O5 |
121.871 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H6 |
106.817 |
|
S2 |
C1 |
H7 |
108.895 |
|
S2 |
C1 |
H8 |
108.895 |
|
S2 |
N3 |
H9 |
109.699 |
|
S2 |
N3 |
H10 |
109.699 |
|
H6 |
C1 |
H7 |
110.522 |
|
H6 |
C1 |
H8 |
110.522 |
|
H7 |
C1 |
H8 |
111.068 |
|
H9 |
N3 |
H10 |
111.297 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.