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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
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1358 |
-0.0383 |
0.0000 |
|
-1.1060 |
0.2611 |
0.0000 |
| N2 |
0.0000 |
0.5304 |
0.0000 |
|
-0.1044 |
-0.5200 |
0.0000 |
| O3 |
-1.0313 |
-0.3915 |
0.0000 |
|
1.0882 |
0.1809 |
0.0000 |
| H4 |
1.2523 |
-1.1261 |
0.0000 |
|
-1.0061 |
1.3505 |
0.0000 |
| H5 |
2.0043 |
0.6169 |
0.0000 |
|
-2.0865 |
-0.2103 |
0.0000 |
| H6 |
-1.8211 |
0.1581 |
0.0000 |
|
1.7543 |
-0.5134 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2702 |
2.1957 |
1.0940 |
1.0879 |
2.9634 |
| N2 |
1.2702 |
|
1.3833 |
2.0766 |
2.0062 |
1.8587 |
| O3 |
2.1957 |
1.3833 |
| 2.3988 |
3.1987 |
0.9622 |
| H4 |
1.0940 |
2.0766 |
2.3988 |
| 1.8983 |
3.3308 |
| H5 |
1.0879 |
2.0062 |
3.1987 |
1.8983 |
| 3.8528 |
| H6 |
2.9634 |
1.8587 |
0.9622 |
3.3308 |
3.8528 |
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Maximum atom distance is 3.8528Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
111.608 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
122.710 |
|
N2 |
C1 |
H5 |
116.374 |
|
N2 |
O3 |
H6 |
103.373 |
|
H4 |
C1 |
H5 |
120.916 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.