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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
MP3=FULL/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6614 |
-0.0627 |
0.0000 |
|
-1.5225 |
0.0000 |
0.6680 |
| S2 |
0.1088 |
-0.1343 |
0.0000 |
|
0.0394 |
0.0000 |
-0.1684 |
| N3 |
0.5272 |
1.4784 |
0.0000 |
|
1.1191 |
0.0000 |
1.1006 |
| O4 |
0.5272 |
-0.6906 |
1.2590 |
|
0.1733 |
1.2590 |
-0.8514 |
| O5 |
0.5272 |
-0.6906 |
-1.2590 |
|
0.1733 |
-1.2590 |
-0.8514 |
| H6 |
-2.0188 |
-1.0922 |
0.0000 |
|
-2.2930 |
0.0000 |
-0.1026 |
| H7 |
-1.9896 |
0.4568 |
0.8983 |
|
-1.5914 |
0.8983 |
1.2786 |
| H8 |
-1.9896 |
0.4568 |
-0.8983 |
|
-1.5914 |
-0.8983 |
1.2786 |
| H9 |
1.0497 |
1.7027 |
0.8349 |
|
1.6871 |
0.8349 |
1.0746 |
| H10 |
1.0497 |
1.7027 |
-0.8349 |
|
1.6871 |
-0.8349 |
1.0746 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 1.7717 |
2.6767 |
2.6018 |
2.6018 |
1.0898 |
1.0883 |
1.0883 |
3.3412 |
3.3412 |
| S2 |
1.7717 |
| 1.6661 |
1.4386 |
1.4386 |
2.3333 |
2.3579 |
2.3579 |
2.2264 |
2.2264 |
| N3 |
2.6767 |
1.6661 |
| 2.5080 |
2.5080 |
3.6180 |
2.8609 |
2.8609 |
1.0102 |
1.0102 |
| O4 |
2.6018 |
1.4386 |
2.5080 |
| 2.5179 |
2.8685 |
2.7894 |
3.5078 |
2.4861 |
3.2226 |
| O5 |
2.6018 |
1.4386 |
2.5080 |
2.5179 |
| 2.8685 |
3.5078 |
2.7894 |
3.2226 |
2.4861 |
| H6 |
1.0898 |
2.3333 |
3.6180 |
2.8685 |
2.8685 |
| 1.7908 |
1.7908 |
4.2337 |
4.2337 |
| H7 |
1.0883 |
2.3579 |
2.8609 |
2.7894 |
3.5078 |
1.7908 |
| 1.7966 |
3.2854 |
3.7140 |
| H8 |
1.0883 |
2.3579 |
2.8609 |
3.5078 |
2.7894 |
1.7908 |
1.7966 |
| 3.7140 |
3.2854 |
| H9 |
3.3412 |
2.2264 |
1.0102 |
2.4861 |
3.2226 |
4.2337 |
3.2854 |
3.7140 |
| 1.6698 |
| H10 |
3.3412 |
2.2264 |
1.0102 |
3.2226 |
2.4861 |
4.2337 |
3.7140 |
3.2854 |
1.6698 |
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Maximum atom distance is 4.2337Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
N3 |
102.223 |
|
C1 |
S2 |
O4 |
107.831 |
|
C1 |
S2 |
O5 |
107.831 |
|
N3 |
S2 |
O4 |
107.536 |
|
N3 |
S2 |
O5 |
107.536 |
|
O4 |
S2 |
O5 |
122.126 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H6 |
106.827 |
|
S2 |
C1 |
H7 |
108.700 |
|
S2 |
C1 |
H8 |
108.700 |
|
S2 |
N3 |
H9 |
110.167 |
|
S2 |
N3 |
H10 |
110.167 |
|
H6 |
C1 |
H7 |
110.609 |
|
H6 |
C1 |
H8 |
110.609 |
|
H7 |
C1 |
H8 |
111.256 |
|
H9 |
N3 |
H10 |
111.485 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.