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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
MP2=FULL/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.0105 |
-0.5637 |
0.0000 |
|
1.1466 |
0.1550 |
0.0000 |
N2 |
0.0000 |
0.6463 |
0.0000 |
|
-0.2364 |
-0.6015 |
0.0000 |
O3 |
1.2289 |
0.1679 |
0.0000 |
|
-1.2052 |
0.2932 |
0.0000 |
H4 |
-0.4769 |
-1.5329 |
0.0000 |
|
1.0045 |
1.2523 |
0.0000 |
H5 |
-1.6456 |
-0.4765 |
0.9001 |
|
1.7059 |
-0.1585 |
0.9001 |
H6 |
-1.6456 |
-0.4765 |
-0.9001 |
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1.7059 |
-0.1585 |
-0.9001 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.5764 |
2.3558 |
1.1064 |
1.1051 |
1.1051 |
N2 |
1.5764 |
|
1.3187 |
2.2308 |
2.1861 |
2.1861 |
O3 |
2.3558 |
1.3187 |
| 2.4089 |
3.0803 |
3.0803 |
H4 |
1.1064 |
2.2308 |
2.4089 |
| 1.8145 |
1.8145 |
H5 |
1.1051 |
2.1861 |
3.0803 |
1.8145 |
| 1.8003 |
H6 |
1.1051 |
2.1861 |
3.0803 |
1.8145 |
1.8003 |
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Maximum atom distance is 3.0803Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
O3 |
108.596 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H4 |
111.302 |
|
N2 |
C1 |
H5 |
107.931 |
N2 |
C1 |
H6 |
107.931 |
|
H4 |
C1 |
H5 |
110.260 |
H4 |
C1 |
H6 |
110.260 |
|
H5 |
C1 |
H6 |
109.078 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.