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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
PBEPBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0005 |
-1.3337 |
0.0000 |
|
0.0000 |
0.0005 |
-1.3337 |
| N2 |
-0.0108 |
0.1724 |
0.0000 |
|
-0.0000 |
-0.0108 |
0.1724 |
| H3 |
1.0571 |
-1.6391 |
0.0000 |
|
0.0021 |
1.0571 |
-1.6391 |
| H4 |
-0.4962 |
-1.6797 |
0.9138 |
|
0.9128 |
-0.4980 |
-1.6797 |
| H5 |
-0.4962 |
-1.6797 |
-0.9138 |
|
-0.9148 |
-0.4944 |
-1.6797 |
| O6 |
0.0005 |
0.7371 |
-1.1022 |
|
-1.1022 |
0.0027 |
0.7371 |
| O7 |
0.0005 |
0.7371 |
1.1022 |
|
1.1022 |
-0.0017 |
0.7371 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
O6 |
O7 |
| C1 |
|
1.5062 |
1.0998 |
1.0961 |
1.0961 |
2.3459 |
2.3459 |
| N2 |
1.5062 |
| 2.1028 |
2.1216 |
2.1216 |
1.2386 |
1.2386 |
| H3 |
1.0998 |
2.1028 |
| 1.8026 |
1.8026 |
2.8245 |
2.8245 |
| H4 |
1.0961 |
2.1216 |
1.8026 |
| 1.8277 |
3.1863 |
2.4746 |
| H5 |
1.0961 |
2.1216 |
1.8026 |
1.8277 |
| 2.4746 |
3.1863 |
| O6 |
2.3459 |
1.2386 |
2.8245 |
3.1863 |
2.4746 |
| 2.2045 |
| O7 |
2.3459 |
1.2386 |
2.8245 |
2.4746 |
3.1863 |
2.2045 |
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Maximum atom distance is 3.1863Å
between atoms H4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O6 |
117.122 |
|
C1 |
N2 |
O7 |
117.122 |
|
O6 |
N2 |
O7 |
125.733 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H3 |
106.548 |
|
N2 |
C1 |
H4 |
108.195 |
|
N2 |
C1 |
H5 |
108.195 |
|
H3 |
C1 |
H4 |
110.346 |
|
H3 |
C1 |
H5 |
110.346 |
|
H4 |
C1 |
H5 |
112.959 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.