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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
B1B95/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9400 |
-0.5652 |
0.0000 |
|
1.0820 |
0.1800 |
0.0000 |
| N2 |
0.0000 |
0.5643 |
0.0000 |
|
-0.2074 |
-0.5247 |
0.0000 |
| O3 |
1.1517 |
0.2312 |
0.0000 |
|
-1.1560 |
0.2084 |
0.0000 |
| H4 |
-0.4151 |
-1.5258 |
0.0000 |
|
0.9470 |
1.2663 |
0.0000 |
| H5 |
-1.5792 |
-0.4413 |
0.8825 |
|
1.6309 |
-0.1702 |
0.8825 |
| H6 |
-1.5792 |
-0.4413 |
-0.8825 |
|
1.6309 |
-0.1702 |
-0.8825 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4694 |
2.2382 |
1.0947 |
1.0967 |
1.0967 |
| N2 |
1.4694 |
|
1.1989 |
2.1309 |
2.0698 |
2.0698 |
| O3 |
2.2382 |
1.1989 |
| 2.3541 |
2.9477 |
2.9477 |
| H4 |
1.0947 |
2.1309 |
2.3541 |
| 1.8193 |
1.8193 |
| H5 |
1.0967 |
2.0698 |
2.9477 |
1.8193 |
| 1.7650 |
| H6 |
1.0967 |
2.0698 |
2.9477 |
1.8193 |
1.7650 |
|
Maximum atom distance is 2.9477Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
113.640 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
111.576 |
|
N2 |
C1 |
H5 |
106.623 |
|
N2 |
C1 |
H6 |
106.623 |
|
H4 |
C1 |
H5 |
112.246 |
|
H4 |
C1 |
H6 |
112.246 |
|
H5 |
C1 |
H6 |
107.160 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.