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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 CH3NO2 (Methane, nitro-)
1A' CS Os out of place
1910171554
InChI=1S/CH3NO2/c1-2(3)4/h1H3 INChIKey=LYGJENNIWJXYER-UHFFFAOYSA-N
CISD/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0004 |
-1.3033 |
0.0000 |
|
-1.3033 |
0.0000 |
-0.0018 |
N2 |
-0.0095 |
0.1735 |
0.0000 |
|
0.1735 |
0.0000 |
-0.0092 |
H3 |
1.0364 |
-1.6051 |
0.0000 |
|
-1.6069 |
0.0000 |
1.0336 |
H4 |
-0.4895 |
-1.6389 |
0.8965 |
|
-1.6381 |
0.8965 |
-0.4923 |
H5 |
-0.4895 |
-1.6389 |
-0.8965 |
|
-1.6381 |
-0.8965 |
-0.4923 |
O6 |
0.0004 |
0.7180 |
-1.0671 |
|
0.7180 |
-1.0671 |
0.0017 |
O7 |
0.0004 |
0.7180 |
1.0671 |
|
0.7180 |
1.0671 |
0.0017 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
O6 |
O7 |
C1 |
|
1.4768 |
1.0790 |
1.0753 |
1.0753 |
2.2857 |
2.2857 |
N2 |
1.4768 |
| 2.0633 |
2.0782 |
2.0782 |
1.1980 |
1.1980 |
H3 |
1.0790 |
2.0633 |
| 1.7701 |
1.7701 |
2.7584 |
2.7584 |
H4 |
1.0753 |
2.0782 |
1.7701 |
| 1.7929 |
3.1066 |
2.4134 |
H5 |
1.0753 |
2.0782 |
1.7701 |
1.7929 |
| 2.4134 |
3.1066 |
O6 |
2.2857 |
1.1980 |
2.7584 |
3.1066 |
2.4134 |
| 2.1342 |
O7 |
2.2857 |
1.1980 |
2.7584 |
2.4134 |
3.1066 |
2.1342 |
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Maximum atom distance is 3.1066Å
between atoms H4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
O6 |
117.029 |
|
C1 |
N2 |
O7 |
117.029 |
O6 |
N2 |
O7 |
125.925 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H3 |
106.627 |
|
N2 |
C1 |
H4 |
108.004 |
N2 |
C1 |
H5 |
108.004 |
|
H3 |
C1 |
H4 |
110.493 |
H3 |
C1 |
H5 |
110.493 |
|
H4 |
C1 |
H5 |
112.955 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.