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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
MP2/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0020 |
-1.3197 |
0.0000 |
|
-1.3197 |
0.0000 |
-0.0002 |
| N2 |
-0.0144 |
0.1713 |
0.0000 |
|
0.1713 |
0.0000 |
-0.0141 |
| H3 |
1.0480 |
-1.6265 |
0.0000 |
|
-1.6282 |
0.0000 |
1.0453 |
| H4 |
-0.4960 |
-1.6594 |
0.9047 |
|
-1.6585 |
0.9047 |
-0.4987 |
| H5 |
-0.4960 |
-1.6594 |
-0.9047 |
|
-1.6585 |
-0.9047 |
-0.4987 |
| O6 |
0.0020 |
0.7290 |
-1.0944 |
|
0.7290 |
-1.0944 |
0.0032 |
| O7 |
0.0020 |
0.7290 |
1.0944 |
|
0.7290 |
1.0944 |
0.0032 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
O6 |
O7 |
| C1 |
|
1.4911 |
1.0900 |
1.0871 |
1.0871 |
2.3227 |
2.3227 |
| N2 |
1.4911 |
| 2.0882 |
2.0980 |
2.0980 |
1.2284 |
1.2284 |
| H3 |
1.0900 |
2.0882 |
| 1.7898 |
1.7898 |
2.8000 |
2.8000 |
| H4 |
1.0871 |
2.0980 |
1.7898 |
| 1.8094 |
3.1542 |
2.4471 |
| H5 |
1.0871 |
2.0980 |
1.7898 |
1.8094 |
| 2.4471 |
3.1542 |
| O6 |
2.3227 |
1.2284 |
2.8000 |
3.1542 |
2.4471 |
| 2.1888 |
| O7 |
2.3227 |
1.2284 |
2.8000 |
2.4471 |
3.1542 |
2.1888 |
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Maximum atom distance is 3.1542Å
between atoms H4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O6 |
116.991 |
|
C1 |
N2 |
O7 |
116.991 |
|
O6 |
N2 |
O7 |
125.970 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H3 |
106.975 |
|
N2 |
C1 |
H4 |
107.900 |
|
N2 |
C1 |
H5 |
107.900 |
|
H3 |
C1 |
H4 |
110.589 |
|
H3 |
C1 |
H5 |
110.589 |
|
H4 |
C1 |
H5 |
112.648 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.