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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
MP2=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1349 |
-0.0371 |
0.0000 |
|
1.1134 |
-0.2228 |
0.0000 |
| N2 |
0.0000 |
0.5383 |
0.0000 |
|
0.0883 |
0.5310 |
0.0000 |
| O3 |
-1.0286 |
-0.3998 |
0.0000 |
|
-1.0802 |
-0.2256 |
0.0000 |
| H4 |
1.2349 |
-1.1126 |
0.0000 |
|
1.0357 |
-1.3001 |
0.0000 |
| H5 |
1.9946 |
0.6068 |
0.0000 |
|
2.0671 |
0.2714 |
0.0000 |
| H6 |
-1.8101 |
0.1586 |
0.0000 |
|
-1.7595 |
0.4534 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2724 |
2.1936 |
1.0801 |
1.0741 |
2.9514 |
| N2 |
1.2724 |
|
1.3922 |
2.0617 |
1.9958 |
1.8495 |
| O3 |
2.1936 |
1.3922 |
| 2.3731 |
3.1864 |
0.9605 |
| H4 |
1.0801 |
2.0617 |
2.3731 |
| 1.8797 |
3.2997 |
| H5 |
1.0741 |
1.9958 |
3.1864 |
1.8797 |
| 3.8310 |
| H6 |
2.9514 |
1.8495 |
0.9605 |
3.2997 |
3.8310 |
|
Maximum atom distance is 3.8310Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
110.745 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
122.205 |
|
N2 |
C1 |
H5 |
116.280 |
|
N2 |
O3 |
H6 |
102.085 |
|
H4 |
C1 |
H5 |
121.515 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.