|
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
mPW1PW91/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6518 |
-0.0667 |
0.0000 |
|
-1.5296 |
0.0000 |
0.6271 |
| S2 |
0.1172 |
-0.1328 |
0.0000 |
|
0.0513 |
0.0000 |
-0.1695 |
| N3 |
0.5393 |
1.4479 |
0.0000 |
|
1.0932 |
0.0000 |
1.0918 |
| O4 |
0.5393 |
-0.6981 |
1.2720 |
|
0.1997 |
1.2720 |
-0.8592 |
| O5 |
0.5393 |
-0.6981 |
-1.2720 |
|
0.1997 |
-1.2720 |
-0.8592 |
| H6 |
-2.0387 |
-1.0888 |
0.0000 |
|
-2.3069 |
0.0000 |
-0.1411 |
| H7 |
-2.0043 |
0.4516 |
0.8934 |
|
-1.6342 |
0.8934 |
1.2451 |
| H8 |
-2.0043 |
0.4516 |
-0.8934 |
|
-1.6342 |
-0.8934 |
1.2451 |
| H9 |
0.8398 |
1.8721 |
0.8699 |
|
1.5430 |
0.8699 |
1.3524 |
| H10 |
0.8398 |
1.8721 |
-0.8699 |
|
1.5430 |
-0.8699 |
1.3524 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 1.7702 |
2.6636 |
2.6110 |
2.6110 |
1.0929 |
1.0913 |
1.0913 |
3.2747 |
3.2747 |
| S2 |
1.7702 |
| 1.6360 |
1.4546 |
1.4546 |
2.3583 |
2.3749 |
2.3749 |
2.3018 |
2.3018 |
| N3 |
2.6636 |
1.6360 |
| 2.4946 |
2.4946 |
3.6167 |
2.8741 |
2.8741 |
1.0134 |
1.0134 |
| O4 |
2.6110 |
1.4546 |
2.4946 |
| 2.5440 |
2.9011 |
2.8169 |
3.5328 |
2.6187 |
3.3591 |
| O5 |
2.6110 |
1.4546 |
2.4946 |
2.5440 |
| 2.9011 |
3.5328 |
2.8169 |
3.3591 |
2.6187 |
| H6 |
1.0929 |
2.3583 |
3.6167 |
2.9011 |
2.9011 |
| 1.7810 |
1.7810 |
4.2201 |
4.2201 |
| H7 |
1.0913 |
2.3749 |
2.8741 |
2.8169 |
3.5328 |
1.7810 |
| 1.7868 |
3.1791 |
3.6353 |
| H8 |
1.0913 |
2.3749 |
2.8741 |
3.5328 |
2.8169 |
1.7810 |
1.7868 |
| 3.6353 |
3.1791 |
| H9 |
3.2747 |
2.3018 |
1.0134 |
2.6187 |
3.3591 |
4.2201 |
3.1791 |
3.6353 |
| 1.7398 |
| H10 |
3.2747 |
2.3018 |
1.0134 |
3.3591 |
2.6187 |
4.2201 |
3.6353 |
3.1791 |
1.7398 |
|
Maximum atom distance is 4.2201Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
N3 |
102.812 |
|
C1 |
S2 |
O4 |
107.728 |
|
C1 |
S2 |
O5 |
107.728 |
|
N3 |
S2 |
O4 |
107.494 |
|
N3 |
S2 |
O5 |
107.494 |
|
O4 |
S2 |
O5 |
121.971 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
H6 |
108.593 |
|
S2 |
C1 |
H7 |
109.907 |
|
S2 |
C1 |
H8 |
109.907 |
|
S2 |
N3 |
H9 |
118.748 |
|
S2 |
N3 |
H10 |
118.748 |
|
H6 |
C1 |
H7 |
109.257 |
|
H6 |
C1 |
H8 |
109.257 |
|
H7 |
C1 |
H8 |
109.896 |
|
H9 |
N3 |
H10 |
118.271 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.