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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 CH3ONO (Methyl nitrite)
1A' CS cis
1910171554
InChI=1S/CH3NO2/c1-4-2-3/h1H3 INChIKey=BLLFVUPNHCTMSV-UHFFFAOYSA-N
LSDA/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2952 |
0.3114 |
0.0000 |
|
-1.2345 |
0.5005 |
0.0000 |
| O2 |
0.0000 |
0.9669 |
0.0000 |
|
-0.5627 |
-0.7863 |
0.0000 |
| H3 |
2.0286 |
1.1287 |
0.0000 |
|
-2.3065 |
0.2627 |
0.0000 |
| H4 |
1.4162 |
-0.3343 |
0.8892 |
|
-0.9572 |
1.0960 |
0.8892 |
| H5 |
1.4162 |
-0.3343 |
-0.8892 |
|
-0.9572 |
1.0960 |
-0.8892 |
| N6 |
-1.0847 |
-0.0616 |
0.0000 |
|
0.9179 |
-0.5811 |
0.0000 |
| O7 |
-0.6299 |
-1.2040 |
0.0000 |
|
1.2130 |
0.6126 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
N6 |
O7 |
| C1 |
|
1.4516 |
1.0981 |
1.1055 |
1.1055 |
2.4089 |
2.4500 |
| O2 |
1.4516 |
| 2.0350 |
2.1188 |
2.1188 |
1.4947 |
2.2604 |
| H3 |
1.0981 |
2.0350 |
| 1.8182 |
1.8182 |
3.3330 |
3.5369 |
| H4 |
1.1055 |
2.1188 |
1.8182 |
| 1.7783 |
2.6682 |
2.3945 |
| H5 |
1.1055 |
2.1188 |
1.8182 |
1.7783 |
| 2.6682 |
2.3945 |
| N6 |
2.4089 |
1.4947 |
3.3330 |
2.6682 |
2.6682 |
|
1.2296 |
| O7 |
2.4500 |
2.2604 |
3.5369 |
2.3945 |
2.3945 |
1.2296 |
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Maximum atom distance is 3.5369Å
between atoms H3 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
N6 |
109.680 |
|
O2 |
N6 |
O7 |
111.773 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H3 |
105.060 |
|
O2 |
C1 |
H4 |
111.187 |
|
O2 |
C1 |
H5 |
111.187 |
|
H3 |
C1 |
H4 |
111.196 |
|
H3 |
C1 |
H5 |
111.196 |
|
H4 |
C1 |
H5 |
107.087 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.