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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
HSEh1PBE/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0025 |
-1.3325 |
0.0000 |
|
-1.3325 |
0.0000 |
0.0002 |
| N2 |
-0.0153 |
0.1691 |
0.0000 |
|
0.1692 |
0.0000 |
-0.0150 |
| H3 |
1.0504 |
-1.6398 |
0.0000 |
|
-1.6417 |
0.0000 |
1.0475 |
| H4 |
-0.4993 |
-1.6601 |
0.9070 |
|
-1.6592 |
0.9070 |
-0.5022 |
| H5 |
-0.4993 |
-1.6601 |
-0.9070 |
|
-1.6592 |
-0.9070 |
-0.5022 |
| O6 |
0.0025 |
0.7357 |
-1.1341 |
|
0.7357 |
-1.1341 |
0.0038 |
| O7 |
0.0025 |
0.7357 |
1.1341 |
|
0.7357 |
1.1341 |
0.0038 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
O6 |
O7 |
| C1 |
|
1.5017 |
1.0920 |
1.0872 |
1.0872 |
2.3587 |
2.3587 |
| N2 |
1.5017 |
| 2.0996 |
2.0984 |
2.0984 |
1.2678 |
1.2678 |
| H3 |
1.0920 |
2.0996 |
| 1.7958 |
1.7958 |
2.8332 |
2.8332 |
| H4 |
1.0872 |
2.0984 |
1.7958 |
| 1.8141 |
3.1871 |
2.4583 |
| H5 |
1.0872 |
2.0984 |
1.7958 |
1.8141 |
| 2.4583 |
3.1871 |
| O6 |
2.3587 |
1.2678 |
2.8332 |
3.1871 |
2.4583 |
| 2.2682 |
| O7 |
2.3587 |
1.2678 |
2.8332 |
2.4583 |
3.1871 |
2.2682 |
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Maximum atom distance is 3.1871Å
between atoms H4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O6 |
116.529 |
|
C1 |
N2 |
O7 |
116.529 |
|
O6 |
N2 |
O7 |
126.889 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H3 |
107.029 |
|
N2 |
C1 |
H4 |
107.209 |
|
N2 |
C1 |
H5 |
107.209 |
|
H3 |
C1 |
H4 |
110.985 |
|
H3 |
C1 |
H5 |
110.985 |
|
H4 |
C1 |
H5 |
113.091 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.