|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3NO2 (Methane, nitro-)
1A' CS Os out of place
1910171554
InChI=1S/CH3NO2/c1-2(3)4/h1H3 INChIKey=LYGJENNIWJXYER-UHFFFAOYSA-N
BLYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0005 |
-1.4390 |
0.0000 |
|
0.0000 |
0.0005 |
-1.4390 |
| N2 |
-0.0040 |
0.1893 |
0.0000 |
|
-0.0000 |
-0.0040 |
0.1893 |
| H3 |
1.0605 |
-1.7709 |
0.0000 |
|
0.0020 |
1.0605 |
-1.7709 |
| H4 |
-0.5217 |
-1.7748 |
0.9197 |
|
0.9187 |
-0.5234 |
-1.7748 |
| H5 |
-0.5217 |
-1.7748 |
-0.9197 |
|
-0.9206 |
-0.5200 |
-1.7748 |
| O6 |
0.0005 |
0.7893 |
-1.1962 |
|
-1.1962 |
0.0027 |
0.7893 |
| O7 |
0.0005 |
0.7893 |
1.1962 |
|
1.1962 |
-0.0018 |
0.7893 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
O6 |
O7 |
| C1 |
| 1.6283 |
1.1108 |
1.1096 |
1.1096 |
2.5291 |
2.5291 |
| N2 |
1.6283 |
| 2.2306 |
2.2297 |
2.2297 |
1.3382 |
1.3382 |
| H3 |
1.1108 |
2.2306 |
| 1.8301 |
1.8301 |
3.0181 |
3.0181 |
| H4 |
1.1096 |
2.2297 |
1.8301 |
| 1.8393 |
3.3652 |
2.6314 |
| H5 |
1.1096 |
2.2297 |
1.8301 |
1.8393 |
| 2.6314 |
3.3652 |
| O6 |
2.5291 |
1.3382 |
3.0181 |
3.3652 |
2.6314 |
| 2.3924 |
| O7 |
2.5291 |
1.3382 |
3.0181 |
2.6314 |
3.3652 |
2.3924 |
|
Maximum atom distance is 3.3652Å
between atoms H4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O6 |
116.637 |
|
C1 |
N2 |
O7 |
116.637 |
|
O6 |
N2 |
O7 |
126.722 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H3 |
107.545 |
|
N2 |
C1 |
H4 |
107.541 |
|
N2 |
C1 |
H5 |
107.541 |
|
H3 |
C1 |
H4 |
111.016 |
|
H3 |
C1 |
H5 |
111.016 |
|
H4 |
C1 |
H5 |
111.954 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.