|
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 CH2NOH (formaldoxime)
1A' CS
1910171554
InChI=1S/CH3NO/c1-2-3/h3H,1H2 INChIKey=SQDFHQJTAWCFIB-UHFFFAOYSA-N
PBEPBE/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1456 |
-0.0403 |
0.0000 |
|
1.1249 |
-0.2204 |
0.0000 |
| N2 |
0.0000 |
0.5364 |
0.0000 |
|
0.0846 |
0.5297 |
0.0000 |
| O3 |
-1.0424 |
-0.3974 |
0.0000 |
|
-1.0920 |
-0.2281 |
0.0000 |
| H4 |
1.2738 |
-1.1314 |
0.0000 |
|
1.0795 |
-1.3181 |
0.0000 |
| H5 |
2.0172 |
0.6177 |
0.0000 |
|
2.0894 |
0.2919 |
0.0000 |
| H6 |
-1.8256 |
0.1802 |
0.0000 |
|
-1.7743 |
0.4657 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2826 |
2.2170 |
1.0986 |
1.0921 |
2.9794 |
| N2 |
1.2826 |
|
1.3995 |
2.0986 |
2.0189 |
1.8600 |
| O3 |
2.2170 |
1.3995 |
| 2.4298 |
3.2236 |
0.9731 |
| H4 |
1.0986 |
2.0986 |
2.4298 |
| 1.9005 |
3.3655 |
| H5 |
1.0921 |
2.0189 |
3.2236 |
1.9005 |
| 3.8676 |
| H6 |
2.9794 |
1.8600 |
0.9731 |
3.3655 |
3.8676 |
|
Maximum atom distance is 3.8676Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
111.428 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
123.422 |
|
N2 |
C1 |
H5 |
116.229 |
|
N2 |
O3 |
H6 |
101.739 |
|
H4 |
C1 |
H5 |
120.349 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.