|
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
HF/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0006 |
-1.3066 |
0.0000 |
|
0.0000 |
0.0006 |
-1.3066 |
| N2 |
-0.0102 |
0.1741 |
0.0000 |
|
-0.0000 |
-0.0102 |
0.1741 |
| H3 |
1.0397 |
-1.6038 |
0.0000 |
|
0.0019 |
1.0397 |
-1.6038 |
| H4 |
-0.4903 |
-1.6406 |
0.8983 |
|
0.8974 |
-0.4919 |
-1.6406 |
| H5 |
-0.4903 |
-1.6406 |
-0.8983 |
|
-0.8992 |
-0.4886 |
-1.6406 |
| O6 |
0.0006 |
0.7191 |
-1.0607 |
|
-1.0606 |
0.0025 |
0.7191 |
| O7 |
0.0006 |
0.7191 |
1.0607 |
|
1.0606 |
-0.0014 |
0.7191 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
O6 |
O7 |
| C1 |
|
1.4808 |
1.0808 |
1.0767 |
1.0767 |
2.2866 |
2.2866 |
| N2 |
1.4808 |
| 2.0648 |
2.0810 |
2.0810 |
1.1925 |
1.1925 |
| H3 |
1.0808 |
2.0648 |
| 1.7746 |
1.7746 |
2.7570 |
2.7570 |
| H4 |
1.0767 |
2.0810 |
1.7746 |
| 1.7965 |
3.1059 |
2.4157 |
| H5 |
1.0767 |
2.0810 |
1.7746 |
1.7965 |
| 2.4157 |
3.1059 |
| O6 |
2.2866 |
1.1925 |
2.7570 |
3.1059 |
2.4157 |
| 2.1213 |
| O7 |
2.2866 |
1.1925 |
2.7570 |
2.4157 |
3.1059 |
2.1213 |
|
Maximum atom distance is 3.1059Å
between atoms H4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O6 |
117.191 |
|
C1 |
N2 |
O7 |
117.191 |
|
O6 |
N2 |
O7 |
125.597 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H3 |
106.374 |
|
N2 |
C1 |
H4 |
107.868 |
|
N2 |
C1 |
H5 |
107.868 |
|
H3 |
C1 |
H4 |
110.672 |
|
H3 |
C1 |
H5 |
110.672 |
|
H4 |
C1 |
H5 |
113.080 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.