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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
HF/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6588 |
-0.0790 |
0.0000 |
|
-1.5310 |
0.0000 |
0.6432 |
| S2 |
0.1066 |
-0.1259 |
0.0000 |
|
0.0420 |
0.0000 |
-0.1595 |
| N3 |
0.5300 |
1.4623 |
0.0000 |
|
1.1083 |
0.0000 |
1.0913 |
| O4 |
0.5300 |
-0.6834 |
1.2395 |
|
0.1839 |
1.2395 |
-0.8451 |
| O5 |
0.5300 |
-0.6834 |
-1.2395 |
|
0.1839 |
-1.2395 |
-0.8451 |
| H6 |
-1.9994 |
-1.1057 |
0.0000 |
|
-2.2807 |
0.0000 |
-0.1365 |
| H7 |
-1.9935 |
0.4311 |
0.8914 |
|
-1.6133 |
0.8914 |
1.2478 |
| H8 |
-1.9935 |
0.4311 |
-0.8914 |
|
-1.6133 |
-0.8914 |
1.2478 |
| H9 |
1.0213 |
1.7153 |
0.8321 |
|
1.6606 |
0.8321 |
1.1080 |
| H10 |
1.0213 |
1.7153 |
-0.8321 |
|
1.6606 |
-0.8321 |
1.1080 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 1.7660 |
2.6770 |
2.5870 |
2.5870 |
1.0817 |
1.0802 |
1.0802 |
3.3308 |
3.3308 |
| S2 |
1.7660 |
| 1.6436 |
1.4236 |
1.4236 |
2.3227 |
2.3484 |
2.3484 |
2.2179 |
2.2179 |
| N3 |
2.6770 |
1.6436 |
| 2.4780 |
2.4780 |
3.6045 |
2.8681 |
2.8681 |
0.9988 |
0.9988 |
| O4 |
2.5870 |
1.4236 |
2.4780 |
| 2.4790 |
2.8483 |
2.7806 |
3.4859 |
2.4822 |
3.2073 |
| O5 |
2.5870 |
1.4236 |
2.4780 |
2.4790 |
| 2.8483 |
3.4859 |
2.7806 |
3.2073 |
2.4822 |
| H6 |
1.0817 |
2.3227 |
3.6045 |
2.8483 |
2.8483 |
| 1.7766 |
1.7766 |
4.2160 |
4.2160 |
| H7 |
1.0802 |
2.3484 |
2.8681 |
2.7806 |
3.4859 |
1.7766 |
| 1.7828 |
3.2774 |
3.7025 |
| H8 |
1.0802 |
2.3484 |
2.8681 |
3.4859 |
2.7806 |
1.7766 |
1.7828 |
| 3.7025 |
3.2774 |
| H9 |
3.3308 |
2.2179 |
0.9988 |
2.4822 |
3.2073 |
4.2160 |
3.2774 |
3.7025 |
| 1.6642 |
| H10 |
3.3308 |
2.2179 |
0.9988 |
3.2073 |
2.4822 |
4.2160 |
3.7025 |
3.2774 |
1.6642 |
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Maximum atom distance is 4.2160Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
N3 |
103.410 |
|
C1 |
S2 |
O4 |
107.924 |
|
C1 |
S2 |
O5 |
107.924 |
|
N3 |
S2 |
O4 |
107.566 |
|
N3 |
S2 |
O5 |
107.566 |
|
O4 |
S2 |
O5 |
121.079 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H6 |
106.835 |
|
S2 |
C1 |
H7 |
108.801 |
|
S2 |
C1 |
H8 |
108.801 |
|
S2 |
N3 |
H9 |
111.806 |
|
S2 |
N3 |
H10 |
111.806 |
|
H6 |
C1 |
H7 |
110.526 |
|
H6 |
C1 |
H8 |
110.526 |
|
H7 |
C1 |
H8 |
111.219 |
|
H9 |
N3 |
H10 |
112.829 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.