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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
B2PLYP/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.9553 |
-0.5593 |
0.0000 |
|
-1.0944 |
-0.1659 |
0.0000 |
N2 |
0.0000 |
0.5718 |
0.0000 |
|
0.2117 |
0.5312 |
0.0000 |
O3 |
1.1679 |
0.2180 |
0.0000 |
|
1.1657 |
-0.2299 |
0.0000 |
H4 |
-0.4366 |
-1.5189 |
0.0000 |
|
-0.9679 |
-1.2493 |
0.0000 |
H5 |
-1.5877 |
-0.4359 |
0.8822 |
|
-1.6363 |
0.1828 |
0.8822 |
H6 |
-1.5877 |
-0.4359 |
-0.8822 |
|
-1.6363 |
0.1828 |
-0.8822 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.4805 |
2.2610 |
1.0908 |
1.0924 |
1.0924 |
N2 |
1.4805 |
|
1.2203 |
2.1358 |
2.0771 |
2.0771 |
O3 |
2.2610 |
1.2203 |
| 2.3646 |
2.9663 |
2.9663 |
H4 |
1.0908 |
2.1358 |
2.3646 |
| 1.8099 |
1.8099 |
H5 |
1.0924 |
2.0771 |
2.9663 |
1.8099 |
| 1.7643 |
H6 |
1.0924 |
2.0771 |
2.9663 |
1.8099 |
1.7643 |
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Maximum atom distance is 2.9663Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
O3 |
113.331 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H4 |
111.426 |
|
N2 |
C1 |
H5 |
106.696 |
N2 |
C1 |
H6 |
106.696 |
|
H4 |
C1 |
H5 |
111.998 |
H4 |
C1 |
H6 |
111.998 |
|
H5 |
C1 |
H6 |
107.711 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.