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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
MP3=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0018 |
-1.3144 |
0.0000 |
|
0.0000 |
0.0018 |
-1.3144 |
| N2 |
-0.0136 |
0.1686 |
0.0000 |
|
-0.0000 |
-0.0136 |
0.1686 |
| H3 |
1.0482 |
-1.6224 |
0.0000 |
|
0.0018 |
1.0482 |
-1.6224 |
| H4 |
-0.4964 |
-1.6518 |
0.9054 |
|
0.9046 |
-0.4980 |
-1.6518 |
| H5 |
-0.4964 |
-1.6518 |
-0.9054 |
|
-0.9063 |
-0.4948 |
-1.6518 |
| O6 |
0.0018 |
0.7270 |
-1.0859 |
|
-1.0859 |
0.0037 |
0.7270 |
| O7 |
0.0018 |
0.7270 |
1.0859 |
|
1.0859 |
-0.0001 |
0.7270 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
O6 |
O7 |
| C1 |
|
1.4831 |
1.0908 |
1.0872 |
1.0872 |
2.3122 |
2.3122 |
| N2 |
1.4831 |
| 2.0821 |
2.0897 |
2.0897 |
1.2211 |
1.2211 |
| H3 |
1.0908 |
2.0821 |
| 1.7907 |
1.7907 |
2.7917 |
2.7917 |
| H4 |
1.0872 |
2.0897 |
1.7907 |
| 1.8109 |
3.1420 |
2.4371 |
| H5 |
1.0872 |
2.0897 |
1.7907 |
1.8109 |
| 2.4371 |
3.1420 |
| O6 |
2.3122 |
1.2211 |
2.7917 |
3.1420 |
2.4371 |
| 2.1718 |
| O7 |
2.3122 |
1.2211 |
2.7917 |
2.4371 |
3.1420 |
2.1718 |
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Maximum atom distance is 3.1420Å
between atoms H4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O6 |
117.199 |
|
C1 |
N2 |
O7 |
117.199 |
|
O6 |
N2 |
O7 |
125.560 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H3 |
106.998 |
|
N2 |
C1 |
H4 |
107.794 |
|
N2 |
C1 |
H5 |
107.794 |
|
H3 |
C1 |
H4 |
110.608 |
|
H3 |
C1 |
H5 |
110.608 |
|
H4 |
C1 |
H5 |
112.788 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.