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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
B3PW91/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.9412 |
-0.5730 |
0.0000 |
|
-1.0900 |
-0.1614 |
0.0000 |
N2 |
0.0000 |
0.5699 |
0.0000 |
|
0.2218 |
0.5249 |
0.0000 |
O3 |
1.1532 |
0.2372 |
0.0000 |
|
1.1546 |
-0.2304 |
0.0000 |
H4 |
-0.4139 |
-1.5307 |
0.0000 |
|
-0.9771 |
-1.2489 |
0.0000 |
H5 |
-1.5822 |
-0.4590 |
0.8811 |
|
-1.6361 |
0.1931 |
0.8811 |
H6 |
-1.5822 |
-0.4590 |
-0.8811 |
|
-1.6361 |
0.1931 |
-0.8811 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.4805 |
2.2457 |
1.0933 |
1.0956 |
1.0956 |
N2 |
1.4805 |
|
1.2002 |
2.1410 |
2.0829 |
2.0829 |
O3 |
2.2457 |
1.2002 |
| 2.3625 |
2.9570 |
2.9570 |
H4 |
1.0933 |
2.1410 |
2.3625 |
| 1.8138 |
1.8138 |
H5 |
1.0956 |
2.0829 |
2.9570 |
1.8138 |
| 1.7623 |
H6 |
1.0956 |
2.0829 |
2.9570 |
1.8138 |
1.7623 |
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Maximum atom distance is 2.9570Å
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 |
111.691 |
|
N2 |
C1 |
H5 |
106.955 |
N2 |
C1 |
H6 |
106.955 |
|
H4 |
C1 |
H5 |
111.922 |
H4 |
C1 |
H6 |
111.922 |
|
H5 |
C1 |
H6 |
107.078 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.