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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
MP4=FULL/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.9639 |
-0.5541 |
0.0000 |
|
1.1041 |
0.1309 |
0.0000 |
N2 |
0.0000 |
0.5847 |
0.0000 |
|
-0.2297 |
-0.5377 |
0.0000 |
O3 |
1.1764 |
0.2026 |
0.0000 |
|
-1.1614 |
0.2759 |
0.0000 |
H4 |
-0.4342 |
-1.5130 |
0.0000 |
|
0.9937 |
1.2208 |
0.0000 |
H5 |
-1.5967 |
-0.4378 |
0.8886 |
|
1.6403 |
-0.2247 |
0.8886 |
H6 |
-1.5967 |
-0.4378 |
-0.8886 |
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1.6403 |
-0.2247 |
-0.8886 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.4920 |
2.2701 |
1.0954 |
1.0971 |
1.0971 |
N2 |
1.4920 |
|
1.2369 |
2.1421 |
2.0939 |
2.0939 |
O3 |
2.2701 |
1.2369 |
| 2.3531 |
2.9816 |
2.9816 |
H4 |
1.0954 |
2.1421 |
2.3531 |
| 1.8158 |
1.8158 |
H5 |
1.0971 |
2.0939 |
2.9816 |
1.8158 |
| 1.7772 |
H6 |
1.0971 |
2.0939 |
2.9816 |
1.8158 |
1.7772 |
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Maximum atom distance is 2.9816Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
O3 |
112.249 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H4 |
110.838 |
|
N2 |
C1 |
H5 |
106.959 |
N2 |
C1 |
H6 |
106.959 |
|
H4 |
C1 |
H5 |
111.826 |
H4 |
C1 |
H6 |
111.826 |
|
H5 |
C1 |
H6 |
108.180 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.