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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
mPW1PW91/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6735 |
-0.0640 |
0.0000 |
|
-1.5313 |
0.0000 |
0.6780 |
| S2 |
0.1068 |
-0.1327 |
0.0000 |
|
0.0376 |
0.0000 |
-0.1662 |
| N3 |
0.5330 |
1.4903 |
0.0000 |
|
1.1337 |
0.0000 |
1.1044 |
| O4 |
0.5330 |
-0.6985 |
1.2754 |
|
0.1718 |
1.2754 |
-0.8616 |
| O5 |
0.5330 |
-0.6985 |
-1.2754 |
|
0.1718 |
-1.2754 |
-0.8616 |
| H6 |
-2.0275 |
-1.0950 |
0.0000 |
|
-2.3025 |
0.0000 |
-0.0925 |
| H7 |
-2.0036 |
0.4554 |
0.8983 |
|
-1.5996 |
0.8983 |
1.2896 |
| H8 |
-2.0036 |
0.4554 |
-0.8983 |
|
-1.5996 |
-0.8983 |
1.2896 |
| H9 |
1.0540 |
1.7177 |
0.8394 |
|
1.7016 |
0.8394 |
1.0797 |
| H10 |
1.0540 |
1.7177 |
-0.8394 |
|
1.7016 |
-0.8394 |
1.0797 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 1.7817 |
2.6989 |
2.6263 |
2.6263 |
1.0901 |
1.0889 |
1.0889 |
3.3642 |
3.3642 |
| S2 |
1.7817 |
| 1.6780 |
1.4588 |
1.4588 |
2.3413 |
2.3679 |
2.3679 |
2.2418 |
2.2418 |
| N3 |
2.6989 |
1.6780 |
| 2.5332 |
2.5332 |
3.6386 |
2.8830 |
2.8830 |
1.0138 |
1.0138 |
| O4 |
2.6263 |
1.4588 |
2.5332 |
| 2.5508 |
2.8879 |
2.8120 |
3.5342 |
2.5098 |
3.2529 |
| O5 |
2.6263 |
1.4588 |
2.5332 |
2.5508 |
| 2.8879 |
3.5342 |
2.8120 |
3.2529 |
2.5098 |
| H6 |
1.0901 |
2.3413 |
3.6386 |
2.8879 |
2.8879 |
| 1.7920 |
1.7920 |
4.2558 |
4.2558 |
| H7 |
1.0889 |
2.3679 |
2.8830 |
2.8120 |
3.5342 |
1.7920 |
| 1.7966 |
3.3084 |
3.7365 |
| H8 |
1.0889 |
2.3679 |
2.8830 |
3.5342 |
2.8120 |
1.7920 |
1.7966 |
| 3.7365 |
3.3084 |
| H9 |
3.3642 |
2.2418 |
1.0138 |
2.5098 |
3.2529 |
4.2558 |
3.3084 |
3.7365 |
| 1.6788 |
| H10 |
3.3642 |
2.2418 |
1.0138 |
3.2529 |
2.5098 |
4.2558 |
3.7365 |
3.3084 |
1.6788 |
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Maximum atom distance is 4.2558Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
N3 |
102.498 |
|
C1 |
S2 |
O4 |
107.869 |
|
C1 |
S2 |
O5 |
107.869 |
|
N3 |
S2 |
O4 |
107.512 |
|
N3 |
S2 |
O5 |
107.512 |
|
O4 |
S2 |
O5 |
121.912 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H6 |
106.740 |
|
S2 |
C1 |
H7 |
108.744 |
|
S2 |
C1 |
H8 |
108.744 |
|
S2 |
N3 |
H9 |
110.333 |
|
S2 |
N3 |
H10 |
110.333 |
|
H6 |
C1 |
H7 |
110.649 |
|
H6 |
C1 |
H8 |
110.649 |
|
H7 |
C1 |
H8 |
111.175 |
|
H9 |
N3 |
H10 |
111.783 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.