|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3NO (nitrosomethane)
1A' CS
1910171554
InChI=1S/CH3NO/c1-2-3/h1H3 INChIKey=IMHRONYAKYWGCC-UHFFFAOYSA-N
B2PLYP/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.9537 |
-0.5615 |
0.0000 |
|
1.0890 |
0.1974 |
0.0000 |
N2 |
0.0000 |
0.5778 |
0.0000 |
|
-0.1996 |
-0.5423 |
0.0000 |
O3 |
1.1655 |
0.2167 |
0.0000 |
|
-1.1686 |
0.1993 |
0.0000 |
H4 |
-0.4267 |
-1.5157 |
0.0000 |
|
0.9241 |
1.2749 |
0.0000 |
H5 |
-1.5875 |
-0.4470 |
0.8817 |
|
1.6441 |
-0.1290 |
0.8817 |
H6 |
-1.5875 |
-0.4470 |
-0.8817 |
|
1.6441 |
-0.1290 |
-0.8817 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.4859 |
2.2576 |
1.0900 |
1.0919 |
1.0919 |
N2 |
1.4859 |
|
1.2202 |
2.1366 |
2.0851 |
2.0851 |
O3 |
2.2576 |
1.2202 |
| 2.3530 |
2.9659 |
2.9659 |
H4 |
1.0900 |
2.1366 |
2.3530 |
| 1.8075 |
1.8075 |
H5 |
1.0919 |
2.0851 |
2.9659 |
1.8075 |
| 1.7635 |
H6 |
1.0919 |
2.0851 |
2.9659 |
1.8075 |
1.7635 |
|
Maximum atom distance is 2.9659Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
O3 |
112.717 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H4 |
111.157 |
|
N2 |
C1 |
H5 |
106.983 |
N2 |
C1 |
H6 |
106.983 |
|
H4 |
C1 |
H5 |
111.867 |
H4 |
C1 |
H6 |
111.867 |
|
H5 |
C1 |
H6 |
107.713 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.