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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
wB97X-D/LANL2DZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.5555 |
1.6637 |
0.0000 |
|
1.6123 |
0.0000 |
0.6907 |
S2 |
-0.0985 |
-0.1316 |
0.0000 |
|
-0.0328 |
0.0000 |
-0.1611 |
N3 |
1.6549 |
-0.0945 |
0.0000 |
|
-1.1706 |
0.0000 |
1.1737 |
O4 |
-0.5555 |
-0.7662 |
1.4200 |
|
-0.2032 |
1.4200 |
-0.9243 |
O5 |
-0.5555 |
-0.7662 |
-1.4200 |
|
-0.2032 |
-1.4200 |
-0.9243 |
H6 |
-1.6439 |
1.7013 |
0.0000 |
|
2.3638 |
0.0000 |
-0.0974 |
H7 |
-0.1345 |
2.1007 |
0.9029 |
|
1.6589 |
0.9029 |
1.2958 |
H8 |
-0.1345 |
2.1007 |
-0.9029 |
|
1.6589 |
-0.9029 |
1.2958 |
H9 |
2.0635 |
-0.4295 |
0.8670 |
|
-1.6924 |
0.8670 |
1.2562 |
H10 |
2.0635 |
-0.4295 |
-0.8670 |
|
-1.6924 |
-0.8670 |
1.2562 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
N3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
| 1.8526 |
2.8245 |
2.8144 |
2.8144 |
1.0890 |
1.0879 |
1.0879 |
3.4630 |
3.4630 |
S2 |
1.8526 |
| 1.7538 |
1.6211 |
1.6211 |
2.3975 |
2.4083 |
2.4083 |
2.3483 |
2.3483 |
N3 |
2.8245 |
1.7538 |
| 2.7118 |
2.7118 |
3.7560 |
2.9726 |
2.9726 |
1.0153 |
1.0153 |
O4 |
2.8144 |
1.6211 |
2.7118 |
| 2.8401 |
3.0479 |
2.9435 |
3.7138 |
2.6978 |
3.4933 |
O5 |
2.8144 |
1.6211 |
2.7118 |
2.8401 |
| 3.0479 |
3.7138 |
2.9435 |
3.4933 |
2.6978 |
H6 |
1.0890 |
2.3975 |
3.7560 |
3.0479 |
3.0479 |
| 1.8037 |
1.8037 |
4.3631 |
4.3631 |
H7 |
1.0879 |
2.4083 |
2.9726 |
2.9435 |
3.7138 |
1.8037 |
| 1.8058 |
3.3518 |
3.7902 |
H8 |
1.0879 |
2.4083 |
2.9726 |
3.7138 |
2.9435 |
1.8037 |
1.8058 |
| 3.7902 |
3.3518 |
H9 |
3.4630 |
2.3483 |
1.0153 |
2.6978 |
3.4933 |
4.3631 |
3.3518 |
3.7902 |
| 1.7341 |
H10 |
3.4630 |
2.3483 |
1.0153 |
3.4933 |
2.6978 |
4.3631 |
3.7902 |
3.3518 |
1.7341 |
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Maximum atom distance is 4.3631Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
N3 |
103.071 |
|
C1 |
S2 |
O4 |
108.048 |
C1 |
S2 |
O5 |
108.048 |
|
N3 |
S2 |
O4 |
106.865 |
N3 |
S2 |
O5 |
106.865 |
|
O4 |
S2 |
O5 |
122.316 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
H6 |
106.262 |
|
S2 |
C1 |
H7 |
107.087 |
S2 |
C1 |
H8 |
107.087 |
|
S2 |
N3 |
H9 |
113.285 |
S2 |
N3 |
H10 |
113.285 |
|
H6 |
C1 |
H7 |
111.897 |
H6 |
C1 |
H8 |
111.897 |
|
H7 |
C1 |
H8 |
112.186 |
H9 |
N3 |
H10 |
117.289 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.