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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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Geometry for CH2NOH (formaldoxime)
1A' CS
1910171554
InChI=1S/CH3NO/c1-2-3/h3H,1H2 INChIKey=SQDFHQJTAWCFIB-UHFFFAOYSA-N
CCD/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1331 |
-0.0309 |
0.0000 |
|
-1.1125 |
0.2177 |
0.0000 |
| N2 |
0.0000 |
0.5384 |
0.0000 |
|
-0.0890 |
-0.5310 |
0.0000 |
| O3 |
-1.0273 |
-0.4033 |
0.0000 |
|
1.0798 |
0.2280 |
0.0000 |
| H4 |
1.2393 |
-1.1107 |
0.0000 |
|
-1.0388 |
1.3002 |
0.0000 |
| H5 |
1.9982 |
0.6148 |
0.0000 |
|
-2.0723 |
-0.2763 |
0.0000 |
| H6 |
-1.8181 |
0.1383 |
0.0000 |
|
1.7703 |
-0.4368 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2681 |
2.1922 |
1.0850 |
1.0795 |
2.9561 |
| N2 |
1.2681 |
|
1.3936 |
2.0629 |
1.9997 |
1.8616 |
| O3 |
2.1922 |
1.3936 |
| 2.3744 |
3.1922 |
0.9585 |
| H4 |
1.0850 |
2.0629 |
2.3744 |
| 1.8851 |
3.3027 |
| H5 |
1.0795 |
1.9997 |
3.1922 |
1.8851 |
| 3.8459 |
| H6 |
2.9561 |
1.8616 |
0.9585 |
3.3027 |
3.8459 |
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Maximum atom distance is 3.8459Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
110.810 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
122.293 |
|
N2 |
C1 |
H5 |
116.584 |
|
N2 |
O3 |
H6 |
103.083 |
|
H4 |
C1 |
H5 |
121.123 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.