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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
B3PW91/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0011 |
-1.3181 |
0.0000 |
|
-1.3181 |
0.0000 |
-0.0013 |
N2 |
-0.0124 |
0.1732 |
0.0000 |
|
0.1733 |
0.0000 |
-0.0120 |
H3 |
1.0498 |
-1.6249 |
0.0000 |
|
-1.6268 |
0.0000 |
1.0469 |
H4 |
-0.4938 |
-1.6629 |
0.9064 |
|
-1.6620 |
0.9064 |
-0.4968 |
H5 |
-0.4938 |
-1.6629 |
-0.9064 |
|
-1.6620 |
-0.9064 |
-0.4968 |
O6 |
0.0011 |
0.7279 |
-1.0885 |
|
0.7279 |
-1.0885 |
0.0024 |
O7 |
0.0011 |
0.7279 |
1.0885 |
|
0.7279 |
1.0885 |
0.0024 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
O6 |
O7 |
C1 |
|
1.4914 |
1.0926 |
1.0887 |
1.0887 |
2.3176 |
2.3176 |
N2 |
1.4914 |
| 2.0884 |
2.1035 |
2.1035 |
1.2217 |
1.2217 |
H3 |
1.0926 |
2.0884 |
| 1.7905 |
1.7905 |
2.7965 |
2.7965 |
H4 |
1.0887 |
2.1035 |
1.7905 |
| 1.8127 |
3.1529 |
2.4483 |
H5 |
1.0887 |
2.1035 |
1.7905 |
1.8127 |
| 2.4483 |
3.1529 |
O6 |
2.3176 |
1.2217 |
2.7965 |
3.1529 |
2.4483 |
| 2.1769 |
O7 |
2.3176 |
1.2217 |
2.7965 |
2.4483 |
3.1529 |
2.1769 |
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Maximum atom distance is 3.1529Å
between atoms H4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
O6 |
116.995 |
|
C1 |
N2 |
O7 |
116.995 |
O6 |
N2 |
O7 |
125.978 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H3 |
106.823 |
|
N2 |
C1 |
H4 |
108.214 |
N2 |
C1 |
H5 |
108.214 |
|
H3 |
C1 |
H4 |
110.329 |
H3 |
C1 |
H5 |
110.329 |
|
H4 |
C1 |
H5 |
112.712 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.