|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3SO2NH2 (methanesulfonamide)
1A' CS
1910171554
InChI=1S/CH5NO2S/c1-5(2,3)4/h1H3,(H2,2,3,4) INChIKey=HNQIVZYLYMDVSB-UHFFFAOYSA-N
B2PLYP/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.6671 |
-0.0558 |
0.0000 |
|
1.5085 |
-0.7097 |
-0.0558 |
S2 |
0.1106 |
-0.1345 |
0.0000 |
|
-0.1001 |
0.0471 |
-0.1345 |
N3 |
0.5274 |
1.4828 |
0.0000 |
|
-0.4772 |
0.2245 |
1.4828 |
O4 |
0.5274 |
-0.6951 |
1.2615 |
|
-1.0143 |
-0.9170 |
-0.6951 |
O5 |
0.5274 |
-0.6951 |
-1.2615 |
|
0.0598 |
1.3660 |
-0.6951 |
H6 |
-2.0263 |
-1.0844 |
0.0000 |
|
1.8335 |
-0.8627 |
-1.0844 |
H7 |
-1.9958 |
0.4644 |
0.8973 |
|
1.4239 |
-1.6616 |
0.4644 |
H8 |
-1.9958 |
0.4644 |
-0.8973 |
|
2.1880 |
-0.0377 |
0.4644 |
H9 |
1.0603 |
1.6921 |
0.8358 |
|
-1.3152 |
-0.3049 |
1.6921 |
H10 |
1.0603 |
1.6921 |
-0.8358 |
|
-0.6036 |
1.2076 |
1.6921 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
N3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
| 1.7794 |
2.6801 |
2.6107 |
2.6107 |
1.0895 |
1.0881 |
1.0881 |
3.3455 |
3.3455 |
S2 |
1.7794 |
| 1.6701 |
1.4420 |
1.4420 |
2.3385 |
2.3666 |
2.3666 |
2.2219 |
2.2219 |
N3 |
2.6801 |
1.6701 |
| 2.5168 |
2.5168 |
3.6210 |
2.8652 |
2.8652 |
1.0131 |
1.0131 |
O4 |
2.6107 |
1.4420 |
2.5168 |
| 2.5230 |
2.8748 |
2.8007 |
3.5173 |
2.4827 |
3.2220 |
O5 |
2.6107 |
1.4420 |
2.5168 |
2.5230 |
| 2.8748 |
3.5173 |
2.8007 |
3.2220 |
2.4827 |
H6 |
1.0895 |
2.3385 |
3.6210 |
2.8748 |
2.8748 |
| 1.7902 |
1.7902 |
4.2349 |
4.2349 |
H7 |
1.0881 |
2.3666 |
2.8652 |
2.8007 |
3.5173 |
1.7902 |
| 1.7947 |
3.2941 |
3.7217 |
H8 |
1.0881 |
2.3666 |
2.8652 |
3.5173 |
2.8007 |
1.7902 |
1.7947 |
| 3.7217 |
3.2941 |
H9 |
3.3455 |
2.2219 |
1.0131 |
2.4827 |
3.2220 |
4.2349 |
3.2941 |
3.7217 |
| 1.6715 |
H10 |
3.3455 |
2.2219 |
1.0131 |
3.2220 |
2.4827 |
4.2349 |
3.7217 |
3.2941 |
1.6715 |
|
Maximum atom distance is 4.2349Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
N3 |
101.920 |
|
C1 |
S2 |
O4 |
107.817 |
C1 |
S2 |
O5 |
107.817 |
|
N3 |
S2 |
O4 |
107.715 |
N3 |
S2 |
O5 |
107.715 |
|
O4 |
S2 |
O5 |
122.049 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
H6 |
106.720 |
|
S2 |
C1 |
H7 |
108.844 |
S2 |
C1 |
H8 |
108.844 |
|
S2 |
N3 |
H9 |
109.355 |
S2 |
N3 |
H10 |
109.355 |
|
H6 |
C1 |
H7 |
110.593 |
H6 |
C1 |
H8 |
110.593 |
|
H7 |
C1 |
H8 |
111.115 |
H9 |
N3 |
H10 |
111.175 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.