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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
HSEh1PBE/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9421 |
-0.5663 |
0.0000 |
|
-1.0871 |
-0.1624 |
0.0000 |
| N2 |
0.0000 |
0.5704 |
0.0000 |
|
0.2184 |
0.5269 |
0.0000 |
| O3 |
1.1540 |
0.2292 |
0.0000 |
|
1.1539 |
-0.2301 |
0.0000 |
| H4 |
-0.4157 |
-1.5249 |
0.0000 |
|
-0.9679 |
-1.2495 |
0.0000 |
| H5 |
-1.5820 |
-0.4520 |
0.8822 |
|
-1.6345 |
0.1882 |
0.8822 |
| H6 |
-1.5820 |
-0.4520 |
-0.8822 |
|
-1.6345 |
0.1882 |
-0.8822 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4763 |
2.2420 |
1.0937 |
1.0958 |
1.0958 |
| N2 |
1.4763 |
|
1.2034 |
2.1361 |
2.0800 |
2.0800 |
| O3 |
2.2420 |
1.2034 |
| 2.3539 |
2.9543 |
2.9543 |
| H4 |
1.0937 |
2.1361 |
2.3539 |
| 1.8138 |
1.8138 |
| H5 |
1.0958 |
2.0800 |
2.9543 |
1.8138 |
| 1.7644 |
| H6 |
1.0958 |
2.0800 |
2.9543 |
1.8138 |
1.7644 |
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Maximum atom distance is 2.9543Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
113.187 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
111.572 |
|
N2 |
C1 |
H5 |
106.999 |
|
N2 |
C1 |
H6 |
106.999 |
|
H4 |
C1 |
H5 |
111.867 |
|
H4 |
C1 |
H6 |
111.867 |
|
H5 |
C1 |
H6 |
107.238 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.