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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
BLYP/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9583 |
-0.5892 |
0.0000 |
|
1.1143 |
0.1538 |
0.0000 |
| N2 |
0.0000 |
0.5801 |
0.0000 |
|
-0.2334 |
-0.5311 |
0.0000 |
| O3 |
1.1716 |
0.2451 |
0.0000 |
|
-1.1712 |
0.2470 |
0.0000 |
| H4 |
-0.4244 |
-1.5496 |
0.0000 |
|
1.0119 |
1.2479 |
0.0000 |
| H5 |
-1.5995 |
-0.4683 |
0.8870 |
|
1.6528 |
-0.2148 |
0.8870 |
| H6 |
-1.5995 |
-0.4683 |
-0.8870 |
|
1.6528 |
-0.2148 |
-0.8870 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.5118 |
2.2875 |
1.0988 |
1.1011 |
1.1011 |
| N2 |
1.5118 |
|
1.2186 |
2.1715 |
2.1082 |
2.1082 |
| O3 |
2.2875 |
1.2186 |
| 2.4017 |
2.9958 |
2.9958 |
| H4 |
1.0988 |
2.1715 |
2.4017 |
| 1.8267 |
1.8267 |
| H5 |
1.1011 |
2.1082 |
2.9958 |
1.8267 |
| 1.7739 |
| H6 |
1.1011 |
2.1082 |
2.9958 |
1.8267 |
1.7739 |
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Maximum atom distance is 2.9958Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
113.381 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
111.593 |
|
N2 |
C1 |
H5 |
106.515 |
|
N2 |
C1 |
H6 |
106.515 |
|
H4 |
C1 |
H5 |
112.263 |
|
H4 |
C1 |
H6 |
112.263 |
|
H5 |
C1 |
H6 |
107.317 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.