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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
BLYP/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.6990 |
-0.0436 |
0.0000 |
|
-1.5625 |
0.0000 |
0.6687 |
S2 |
0.1147 |
-0.1437 |
0.0000 |
|
0.0443 |
0.0000 |
-0.1784 |
N3 |
0.5338 |
1.5201 |
0.0000 |
|
1.1189 |
0.0000 |
1.1591 |
O4 |
0.5338 |
-0.7105 |
1.2810 |
|
0.1889 |
1.2810 |
-0.8683 |
O5 |
0.5338 |
-0.7105 |
-1.2810 |
|
0.1889 |
-1.2810 |
-0.8683 |
H6 |
-2.0690 |
-1.0772 |
0.0000 |
|
-2.3297 |
0.0000 |
-0.1165 |
H7 |
-2.0222 |
0.4850 |
0.9047 |
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-1.6358 |
0.9047 |
1.2839 |
H8 |
-2.0222 |
0.4850 |
-0.9047 |
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-1.6358 |
-0.9047 |
1.2839 |
H9 |
1.0979 |
1.6979 |
0.8365 |
|
1.7058 |
0.8365 |
1.0856 |
H10 |
1.0979 |
1.6979 |
-0.8365 |
|
1.7058 |
-0.8365 |
1.0856 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
N3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
| 1.8165 |
2.7259 |
2.6591 |
2.6591 |
1.0978 |
1.0965 |
1.0965 |
3.3993 |
3.3993 |
S2 |
1.8165 |
| 1.7158 |
1.4621 |
1.4621 |
2.3749 |
2.4041 |
2.4041 |
2.2490 |
2.2490 |
N3 |
2.7259 |
1.7158 |
| 2.5723 |
2.5723 |
3.6770 |
2.9022 |
2.9022 |
1.0245 |
1.0245 |
O4 |
2.6591 |
1.4621 |
2.5723 |
| 2.5620 |
2.9240 |
2.8467 |
3.5692 |
2.5132 |
3.2562 |
O5 |
2.6591 |
1.4621 |
2.5723 |
2.5620 |
| 2.9240 |
3.5692 |
2.8467 |
3.2562 |
2.5132 |
H6 |
1.0978 |
2.3749 |
3.6770 |
2.9240 |
2.9240 |
| 1.8058 |
1.8058 |
4.2931 |
4.2931 |
H7 |
1.0965 |
2.4041 |
2.9022 |
2.8467 |
3.5692 |
1.8058 |
| 1.8093 |
3.3482 |
3.7733 |
H8 |
1.0965 |
2.4041 |
2.9022 |
3.5692 |
2.8467 |
1.8058 |
1.8093 |
| 3.7733 |
3.3482 |
H9 |
3.3993 |
2.2490 |
1.0245 |
2.5132 |
3.2562 |
4.2931 |
3.3482 |
3.7733 |
| 1.6730 |
H10 |
3.3993 |
2.2490 |
1.0245 |
3.2562 |
2.5132 |
4.2931 |
3.7733 |
3.3482 |
1.6730 |
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Maximum atom distance is 4.2931Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
N3 |
100.979 |
|
C1 |
S2 |
O4 |
107.910 |
C1 |
S2 |
O5 |
107.910 |
|
N3 |
S2 |
O4 |
107.813 |
N3 |
S2 |
O5 |
107.813 |
|
O4 |
S2 |
O5 |
122.355 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
H6 |
106.540 |
|
S2 |
C1 |
H7 |
108.712 |
S2 |
C1 |
H8 |
108.712 |
|
S2 |
N3 |
H9 |
107.627 |
S2 |
N3 |
H10 |
107.627 |
|
H6 |
C1 |
H7 |
110.767 |
H6 |
C1 |
H8 |
110.767 |
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H7 |
C1 |
H8 |
111.190 |
H9 |
N3 |
H10 |
109.471 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.