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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 CH3NO (nitrosomethane)
1A' CS
1910171554
InChI=1S/CH3NO/c1-2-3/h1H3 INChIKey=IMHRONYAKYWGCC-UHFFFAOYSA-N
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9427 |
-0.5626 |
0.0000 |
|
-1.0859 |
-0.1615 |
0.0000 |
| N2 |
0.0000 |
0.5716 |
0.0000 |
|
0.2176 |
0.5286 |
0.0000 |
| O3 |
1.1519 |
0.2248 |
0.0000 |
|
1.1508 |
-0.2306 |
0.0000 |
| H4 |
-0.4110 |
-1.5121 |
0.0000 |
|
-0.9556 |
-1.2418 |
0.0000 |
| H5 |
-1.5741 |
-0.4557 |
0.8820 |
|
-1.6291 |
0.1778 |
0.8820 |
| H6 |
-1.5741 |
-0.4557 |
-0.8820 |
|
-1.6291 |
0.1778 |
-0.8820 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4748 |
2.2377 |
1.0882 |
1.0900 |
1.0900 |
| N2 |
1.4748 |
|
1.2030 |
2.1238 |
2.0763 |
2.0763 |
| O3 |
2.2377 |
1.2030 |
| 2.3365 |
2.9449 |
2.9449 |
| H4 |
1.0882 |
2.1238 |
2.3365 |
| 1.8019 |
1.8019 |
| H5 |
1.0900 |
2.0763 |
2.9449 |
1.8019 |
| 1.7640 |
| H6 |
1.0900 |
2.0763 |
2.9449 |
1.8019 |
1.7640 |
|
Maximum atom distance is 2.9449Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
112.973 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
111.021 |
|
N2 |
C1 |
H5 |
107.149 |
|
N2 |
C1 |
H6 |
107.149 |
|
H4 |
C1 |
H5 |
111.633 |
|
H4 |
C1 |
H6 |
111.633 |
|
H5 |
C1 |
H6 |
108.029 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.