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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
PBE1PBE/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1345 |
-0.0410 |
0.0000 |
|
1.1143 |
-0.2171 |
0.0000 |
| N2 |
0.0000 |
0.5308 |
0.0000 |
|
0.0826 |
0.5243 |
0.0000 |
| O3 |
-1.0309 |
-0.3902 |
0.0000 |
|
-1.0790 |
-0.2250 |
0.0000 |
| H4 |
1.2524 |
-1.1255 |
0.0000 |
|
1.0621 |
-1.3066 |
0.0000 |
| H5 |
2.0054 |
0.6062 |
0.0000 |
|
2.0753 |
0.2868 |
0.0000 |
| H6 |
-1.8180 |
0.1711 |
0.0000 |
|
-1.7693 |
0.4518 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2705 |
2.1934 |
1.0908 |
1.0851 |
2.9601 |
| N2 |
1.2705 |
|
1.3823 |
2.0765 |
2.0068 |
1.8533 |
| O3 |
2.1934 |
1.3823 |
| 2.3988 |
3.1956 |
0.9667 |
| H4 |
1.0908 |
2.0765 |
2.3988 |
| 1.8883 |
3.3330 |
| H5 |
1.0851 |
2.0068 |
3.1956 |
1.8883 |
| 3.8481 |
| H6 |
2.9601 |
1.8533 |
0.9667 |
3.3330 |
3.8481 |
|
Maximum atom distance is 3.8481Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
111.473 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
122.956 |
|
N2 |
C1 |
H5 |
116.630 |
|
N2 |
O3 |
H6 |
102.734 |
|
H4 |
C1 |
H5 |
120.414 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.