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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
M06-2X/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0012 |
-1.3177 |
0.0000 |
|
-1.3177 |
0.0000 |
-0.0012 |
N2 |
-0.0126 |
0.1759 |
0.0000 |
|
0.1759 |
0.0000 |
-0.0122 |
H3 |
1.0489 |
-1.6144 |
0.0000 |
|
-1.6163 |
0.0000 |
1.0460 |
H4 |
-0.4935 |
-1.6522 |
0.9060 |
|
-1.6513 |
0.9060 |
-0.4965 |
H5 |
-0.4935 |
-1.6522 |
-0.9060 |
|
-1.6513 |
-0.9060 |
-0.4965 |
O6 |
0.0012 |
0.7246 |
-1.0770 |
|
0.7246 |
-1.0770 |
0.0025 |
O7 |
0.0012 |
0.7246 |
1.0770 |
|
0.7246 |
1.0770 |
0.0025 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
O6 |
O7 |
C1 |
|
1.4937 |
1.0889 |
1.0851 |
1.0851 |
2.3089 |
2.3089 |
N2 |
1.4937 |
| 2.0813 |
2.0962 |
2.0962 |
1.2088 |
1.2088 |
H3 |
1.0889 |
2.0813 |
| 1.7892 |
1.7892 |
2.7800 |
2.7800 |
H4 |
1.0851 |
2.0962 |
1.7892 |
| 1.8120 |
3.1347 |
2.4338 |
H5 |
1.0851 |
2.0962 |
1.7892 |
1.8120 |
| 2.4338 |
3.1347 |
O6 |
2.3089 |
1.2088 |
2.7800 |
3.1347 |
2.4338 |
| 2.1539 |
O7 |
2.3089 |
1.2088 |
2.7800 |
2.4338 |
3.1347 |
2.1539 |
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Maximum atom distance is 3.1347Å
between atoms H4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
O6 |
116.989 |
|
C1 |
N2 |
O7 |
116.989 |
O6 |
N2 |
O7 |
125.988 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H3 |
106.336 |
|
N2 |
C1 |
H4 |
107.702 |
N2 |
C1 |
H5 |
107.702 |
|
H3 |
C1 |
H4 |
110.770 |
H3 |
C1 |
H5 |
110.770 |
|
H4 |
C1 |
H5 |
113.225 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.