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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
QCISD/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.9554 |
-0.5634 |
0.0000 |
|
-1.0967 |
-0.1655 |
0.0000 |
N2 |
0.0000 |
0.5809 |
0.0000 |
|
0.2171 |
0.5388 |
0.0000 |
O3 |
1.1660 |
0.2170 |
0.0000 |
|
1.1626 |
-0.2345 |
0.0000 |
H4 |
-0.4193 |
-1.5176 |
0.0000 |
|
-0.9561 |
-1.2509 |
0.0000 |
H5 |
-1.5883 |
-0.4523 |
0.8881 |
|
-1.6422 |
0.1742 |
0.8881 |
H6 |
-1.5883 |
-0.4523 |
-0.8881 |
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-1.6422 |
0.1742 |
-0.8881 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.4907 |
2.2604 |
1.0944 |
1.0962 |
1.0962 |
N2 |
1.4907 |
|
1.2215 |
2.1400 |
2.0926 |
2.0926 |
O3 |
2.2604 |
1.2215 |
| 2.3499 |
2.9703 |
2.9703 |
H4 |
1.0944 |
2.1400 |
2.3499 |
| 1.8139 |
1.8139 |
H5 |
1.0962 |
2.0926 |
2.9703 |
1.8139 |
| 1.7762 |
H6 |
1.0962 |
2.0926 |
2.9703 |
1.8139 |
1.7762 |
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Maximum atom distance is 2.9703Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
O3 |
112.521 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H4 |
110.817 |
|
N2 |
C1 |
H5 |
106.988 |
N2 |
C1 |
H6 |
106.988 |
|
H4 |
C1 |
H5 |
111.790 |
H4 |
C1 |
H6 |
111.790 |
|
H5 |
C1 |
H6 |
108.223 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.