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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3NO2 (Methane, nitro-)
1A' CS Os out of place
1910171554
InChI=1S/CH3NO2/c1-2(3)4/h1H3 INChIKey=LYGJENNIWJXYER-UHFFFAOYSA-N
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0011 |
-1.3037 |
0.0000 |
|
-1.3037 |
0.0000 |
-0.0012 |
| N2 |
-0.0119 |
0.1772 |
0.0000 |
|
0.1773 |
0.0000 |
-0.0116 |
| H3 |
1.0391 |
-1.6014 |
0.0000 |
|
-1.6032 |
0.0000 |
1.0363 |
| H4 |
-0.4895 |
-1.6399 |
0.8963 |
|
-1.6390 |
0.8963 |
-0.4924 |
| H5 |
-0.4895 |
-1.6399 |
-0.8963 |
|
-1.6390 |
-0.8963 |
-0.4924 |
| O6 |
0.0011 |
0.7164 |
-1.0550 |
|
0.7164 |
-1.0550 |
0.0023 |
| O7 |
0.0011 |
0.7164 |
1.0550 |
|
0.7164 |
1.0550 |
0.0023 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
O6 |
O7 |
| C1 |
|
1.4810 |
1.0799 |
1.0757 |
1.0757 |
2.2790 |
2.2790 |
| N2 |
1.4810 |
| 2.0660 |
2.0817 |
2.0817 |
1.1849 |
1.1849 |
| H3 |
1.0799 |
2.0660 |
| 1.7725 |
1.7725 |
2.7501 |
2.7501 |
| H4 |
1.0757 |
2.0817 |
1.7725 |
| 1.7927 |
3.0985 |
2.4121 |
| H5 |
1.0757 |
2.0817 |
1.7725 |
1.7927 |
| 2.4121 |
3.0985 |
| O6 |
2.2790 |
1.1849 |
2.7501 |
3.0985 |
2.4121 |
| 2.1100 |
| O7 |
2.2790 |
1.1849 |
2.7501 |
2.4121 |
3.0985 |
2.1100 |
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Maximum atom distance is 3.0985Å
between atoms H4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O6 |
117.062 |
|
C1 |
N2 |
O7 |
117.062 |
|
O6 |
N2 |
O7 |
125.844 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H3 |
106.502 |
|
N2 |
C1 |
H4 |
107.970 |
|
N2 |
C1 |
H5 |
107.970 |
|
H3 |
C1 |
H4 |
110.624 |
|
H3 |
C1 |
H5 |
110.624 |
|
H4 |
C1 |
H5 |
112.874 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.