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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
B2PLYP/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0222 |
-1.3134 |
0.0000 |
|
0.0000 |
0.0222 |
-1.3134 |
N2 |
-0.0975 |
0.1789 |
0.0000 |
|
-0.0002 |
-0.0975 |
0.1789 |
H3 |
1.0820 |
-1.5512 |
0.0000 |
|
0.0021 |
1.0820 |
-1.5512 |
H4 |
-0.4441 |
-1.6894 |
0.9011 |
|
0.9003 |
-0.4458 |
-1.6894 |
H5 |
-0.4441 |
-1.6894 |
-0.9011 |
|
-0.9020 |
-0.4424 |
-1.6894 |
O6 |
0.0222 |
0.7224 |
-1.0819 |
|
-1.0819 |
0.0243 |
0.7224 |
O7 |
0.0222 |
0.7224 |
1.0819 |
|
1.0819 |
0.0202 |
0.7224 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
O6 |
O7 |
C1 |
|
1.4972 |
1.0861 |
1.0821 |
1.0821 |
2.3054 |
2.3054 |
N2 |
1.4972 |
| 2.0939 |
2.1031 |
2.1031 |
1.2166 |
1.2166 |
H3 |
1.0861 |
2.0939 |
| 1.7777 |
1.7777 |
2.7318 |
2.7318 |
H4 |
1.0821 |
2.1031 |
1.7777 |
| 1.8023 |
3.1570 |
2.4631 |
H5 |
1.0821 |
2.1031 |
1.7777 |
1.8023 |
| 2.4631 |
3.1570 |
O6 |
2.3054 |
1.2166 |
2.7318 |
3.1570 |
2.4631 |
| 2.1638 |
O7 |
2.3054 |
1.2166 |
2.7318 |
2.4631 |
3.1570 |
2.1638 |
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Maximum atom distance is 3.1570Å
between atoms H4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
O6 |
115.936 |
|
C1 |
N2 |
O7 |
115.936 |
O6 |
N2 |
O7 |
125.562 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H3 |
107.231 |
|
N2 |
C1 |
H4 |
108.172 |
N2 |
C1 |
H5 |
108.172 |
|
H3 |
C1 |
H4 |
110.149 |
H3 |
C1 |
H5 |
110.149 |
|
H4 |
C1 |
H5 |
112.773 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.