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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
HSEh1PBE/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9375 |
-0.5699 |
0.0000 |
|
1.0847 |
0.1646 |
0.0000 |
| N2 |
0.0000 |
0.5609 |
0.0000 |
|
-0.2161 |
-0.5176 |
0.0000 |
| O3 |
1.1494 |
0.2401 |
0.0000 |
|
-1.1531 |
0.2213 |
0.0000 |
| H4 |
-0.4180 |
-1.5286 |
0.0000 |
|
0.9747 |
1.2495 |
0.0000 |
| H5 |
-1.5758 |
-0.4497 |
0.8784 |
|
1.6274 |
-0.1922 |
0.8784 |
| H6 |
-1.5758 |
-0.4497 |
-0.8784 |
|
1.6274 |
-0.1922 |
-0.8784 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4689 |
2.2386 |
1.0904 |
1.0925 |
1.0925 |
| N2 |
1.4689 |
|
1.1933 |
2.1309 |
2.0679 |
2.0679 |
| O3 |
2.2386 |
1.1933 |
| 2.3632 |
2.9452 |
2.9452 |
| H4 |
1.0904 |
2.1309 |
2.3632 |
| 1.8100 |
1.8100 |
| H5 |
1.0925 |
2.0679 |
2.9452 |
1.8100 |
| 1.7568 |
| H6 |
1.0925 |
2.0679 |
2.9452 |
1.8100 |
1.7568 |
|
Maximum atom distance is 2.9452Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
114.069 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
111.883 |
|
N2 |
C1 |
H5 |
106.752 |
|
N2 |
C1 |
H6 |
106.752 |
|
H4 |
C1 |
H5 |
112.032 |
|
H4 |
C1 |
H6 |
112.032 |
|
H5 |
C1 |
H6 |
107.039 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.