|
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 CH3NO (nitrosomethane)
1A' CS
1910171554
InChI=1S/CH3NO/c1-2-3/h1H3 INChIKey=IMHRONYAKYWGCC-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 |
-0.9526 |
-0.5576 |
0.0000 |
|
-1.0913 |
-0.1657 |
0.0000 |
| N2 |
0.0000 |
0.5773 |
0.0000 |
|
0.2135 |
0.5363 |
0.0000 |
| O3 |
1.1633 |
0.2127 |
0.0000 |
|
1.1595 |
-0.2326 |
0.0000 |
| H4 |
-0.4233 |
-1.5135 |
0.0000 |
|
-0.9530 |
-1.2497 |
0.0000 |
| H5 |
-1.5836 |
-0.4418 |
0.8852 |
|
-1.6347 |
0.1752 |
0.8852 |
| H6 |
-1.5836 |
-0.4418 |
-0.8852 |
|
-1.6347 |
0.1752 |
-0.8852 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4817 |
2.2518 |
1.0927 |
1.0932 |
1.0932 |
| N2 |
1.4817 |
|
1.2191 |
2.1332 |
2.0808 |
2.0808 |
| O3 |
2.2518 |
1.2191 |
| 2.3445 |
2.9593 |
2.9593 |
| H4 |
1.0927 |
2.1332 |
2.3445 |
| 1.8107 |
1.8107 |
| H5 |
1.0932 |
2.0808 |
2.9593 |
1.8107 |
| 1.7705 |
| H6 |
1.0932 |
2.0808 |
2.9593 |
1.8107 |
1.7705 |
|
Maximum atom distance is 2.9593Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
112.612 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
111.011 |
|
N2 |
C1 |
H5 |
106.855 |
|
N2 |
C1 |
H6 |
106.855 |
|
H4 |
C1 |
H5 |
111.857 |
|
H4 |
C1 |
H6 |
111.857 |
|
H5 |
C1 |
H6 |
108.139 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.