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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
B3LYP/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.6826 |
-0.0656 |
0.0000 |
|
-1.5432 |
0.0000 |
0.6740 |
S2 |
0.1076 |
-0.1322 |
0.0000 |
|
0.0393 |
0.0000 |
-0.1659 |
N3 |
0.5349 |
1.4961 |
0.0000 |
|
1.1331 |
0.0000 |
1.1137 |
O4 |
0.5349 |
-0.7001 |
1.2681 |
|
0.1765 |
1.2681 |
-0.8632 |
O5 |
0.5349 |
-0.7001 |
-1.2681 |
|
0.1765 |
-1.2681 |
-0.8632 |
H6 |
-2.0270 |
-1.0969 |
0.0000 |
|
-2.3024 |
0.0000 |
-0.1044 |
H7 |
-2.0092 |
0.4518 |
0.8973 |
|
-1.6118 |
0.8973 |
1.2819 |
H8 |
-2.0092 |
0.4518 |
-0.8973 |
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-1.6118 |
-0.8973 |
1.2819 |
H9 |
1.0590 |
1.7153 |
0.8380 |
|
1.7005 |
0.8380 |
1.0827 |
H10 |
1.0590 |
1.7153 |
-0.8380 |
|
1.7005 |
-0.8380 |
1.0827 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
N3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
| 1.7915 |
2.7122 |
2.6321 |
2.6321 |
1.0873 |
1.0860 |
1.0860 |
3.3750 |
3.3750 |
S2 |
1.7915 |
| 1.6834 |
1.4537 |
1.4537 |
2.3424 |
2.3721 |
2.3721 |
2.2407 |
2.2407 |
N3 |
2.7122 |
1.6834 |
| 2.5360 |
2.5360 |
3.6450 |
2.8927 |
2.8927 |
1.0125 |
1.0125 |
O4 |
2.6321 |
1.4537 |
2.5360 |
| 2.5362 |
2.8859 |
2.8172 |
3.5338 |
2.5088 |
3.2473 |
O5 |
2.6321 |
1.4537 |
2.5360 |
2.5362 |
| 2.8859 |
3.5338 |
2.8172 |
3.2473 |
2.5088 |
H6 |
1.0873 |
2.3424 |
3.6450 |
2.8859 |
2.8859 |
| 1.7899 |
1.7899 |
4.2584 |
4.2584 |
H7 |
1.0860 |
2.3721 |
2.8927 |
2.8172 |
3.5338 |
1.7899 |
| 1.7945 |
3.3188 |
3.7446 |
H8 |
1.0860 |
2.3721 |
2.8927 |
3.5338 |
2.8172 |
1.7899 |
1.7945 |
| 3.7446 |
3.3188 |
H9 |
3.3750 |
2.2407 |
1.0125 |
2.5088 |
3.2473 |
4.2584 |
3.3188 |
3.7446 |
| 1.6761 |
H10 |
3.3750 |
2.2407 |
1.0125 |
3.2473 |
2.5088 |
4.2584 |
3.7446 |
3.3188 |
1.6761 |
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Maximum atom distance is 4.2584Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
N3 |
102.572 |
|
C1 |
S2 |
O4 |
107.953 |
C1 |
S2 |
O5 |
107.953 |
|
N3 |
S2 |
O4 |
107.654 |
N3 |
S2 |
O5 |
107.654 |
|
O4 |
S2 |
O5 |
121.466 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
H6 |
106.332 |
|
S2 |
C1 |
H7 |
108.555 |
S2 |
C1 |
H8 |
108.555 |
|
S2 |
N3 |
H9 |
109.929 |
S2 |
N3 |
H10 |
109.929 |
|
H6 |
C1 |
H7 |
110.892 |
H6 |
C1 |
H8 |
110.892 |
|
H7 |
C1 |
H8 |
111.427 |
H9 |
N3 |
H10 |
111.725 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.