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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
BLYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1502 |
-0.0118 |
0.0000 |
|
1.1274 |
-0.2279 |
0.0000 |
| N2 |
0.0000 |
0.5457 |
0.0000 |
|
0.1026 |
0.5359 |
0.0000 |
| O3 |
-1.0452 |
-0.4300 |
0.0000 |
|
-1.1074 |
-0.2258 |
0.0000 |
| H4 |
1.2923 |
-1.0961 |
0.0000 |
|
1.0632 |
-1.3195 |
0.0000 |
| H5 |
2.0087 |
0.6560 |
0.0000 |
|
2.0962 |
0.2666 |
0.0000 |
| H6 |
-1.8401 |
0.1315 |
0.0000 |
|
-1.7826 |
0.4752 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2781 |
2.2349 |
1.0935 |
1.0877 |
2.9937 |
| N2 |
1.2781 |
|
1.4298 |
2.0894 |
2.0117 |
1.8862 |
| O3 |
2.2349 |
1.4298 |
| 2.4306 |
3.2413 |
0.9732 |
| H4 |
1.0935 |
2.0894 |
2.4306 |
| 1.8929 |
3.3644 |
| H5 |
1.0877 |
2.0117 |
3.2413 |
1.8929 |
| 3.8844 |
| H6 |
2.9937 |
1.8862 |
0.9732 |
3.3644 |
3.8844 |
|
Maximum atom distance is 3.8844Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
111.110 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
123.332 |
|
N2 |
C1 |
H5 |
116.260 |
|
N2 |
O3 |
H6 |
101.733 |
|
H4 |
C1 |
H5 |
120.408 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.