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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
QCISD(T)/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.6690 |
-0.0516 |
0.0000 |
|
-1.5340 |
0.0000 |
0.6596 |
S2 |
0.1078 |
-0.1344 |
0.0000 |
|
0.0408 |
0.0000 |
-0.1674 |
N3 |
0.5285 |
1.4884 |
0.0000 |
|
1.1088 |
0.0000 |
1.1249 |
O4 |
0.5285 |
-0.6989 |
1.2668 |
|
0.1830 |
1.2668 |
-0.8569 |
O5 |
0.5285 |
-0.6989 |
-1.2668 |
|
0.1830 |
-1.2668 |
-0.8569 |
H6 |
-2.0261 |
-1.0809 |
0.0000 |
|
-2.2932 |
0.0000 |
-0.1218 |
H7 |
-1.9910 |
0.4701 |
0.8984 |
|
-1.6049 |
0.8984 |
1.2686 |
H8 |
-1.9910 |
0.4701 |
-0.8984 |
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-1.6049 |
-0.8984 |
1.2686 |
H9 |
1.0709 |
1.6826 |
0.8336 |
|
1.6824 |
0.8336 |
1.0712 |
H10 |
1.0709 |
1.6826 |
-0.8336 |
|
1.6824 |
-0.8336 |
1.0712 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
N3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
| 1.7787 |
2.6834 |
2.6177 |
2.6177 |
1.0895 |
1.0877 |
1.0877 |
3.3480 |
3.3480 |
S2 |
1.7787 |
| 1.6765 |
1.4493 |
1.4493 |
2.3344 |
2.3616 |
2.3616 |
2.2190 |
2.2190 |
N3 |
2.6834 |
1.6765 |
| 2.5277 |
2.5277 |
3.6232 |
2.8621 |
2.8621 |
1.0133 |
1.0133 |
O4 |
2.6177 |
1.4493 |
2.5277 |
| 2.5336 |
2.8769 |
2.8018 |
3.5217 |
2.4806 |
3.2214 |
O5 |
2.6177 |
1.4493 |
2.5277 |
2.5336 |
| 2.8769 |
3.5217 |
2.8018 |
3.2214 |
2.4806 |
H6 |
1.0895 |
2.3344 |
3.6232 |
2.8769 |
2.8769 |
| 1.7928 |
1.7928 |
4.2336 |
4.2336 |
H7 |
1.0877 |
2.3616 |
2.8621 |
2.8018 |
3.5217 |
1.7928 |
| 1.7968 |
3.2938 |
3.7209 |
H8 |
1.0877 |
2.3616 |
2.8621 |
3.5217 |
2.8018 |
1.7928 |
1.7968 |
| 3.7209 |
3.2938 |
H9 |
3.3480 |
2.2190 |
1.0133 |
2.4806 |
3.2214 |
4.2336 |
3.2938 |
3.7209 |
| 1.6672 |
H10 |
3.3480 |
2.2190 |
1.0133 |
3.2214 |
2.4806 |
4.2336 |
3.7209 |
3.2938 |
1.6672 |
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Maximum atom distance is 4.2336Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
N3 |
101.865 |
|
C1 |
S2 |
O4 |
107.945 |
C1 |
S2 |
O5 |
107.945 |
|
N3 |
S2 |
O4 |
107.709 |
N3 |
S2 |
O5 |
107.709 |
|
O4 |
S2 |
O5 |
121.875 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
H6 |
106.467 |
|
S2 |
C1 |
H7 |
108.545 |
S2 |
C1 |
H8 |
108.545 |
|
S2 |
N3 |
H9 |
108.649 |
S2 |
N3 |
H10 |
108.649 |
|
H6 |
C1 |
H7 |
110.863 |
H6 |
C1 |
H8 |
110.863 |
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H7 |
C1 |
H8 |
111.378 |
H9 |
N3 |
H10 |
110.706 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.