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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
B3LYP/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1470 |
-0.0243 |
0.0000 |
|
1.1248 |
-0.2259 |
0.0000 |
| N2 |
0.0000 |
0.5451 |
0.0000 |
|
0.0960 |
0.5366 |
0.0000 |
| O3 |
-1.0416 |
-0.4164 |
0.0000 |
|
-1.0987 |
-0.2264 |
0.0000 |
| H4 |
1.2739 |
-1.1112 |
0.0000 |
|
1.0583 |
-1.3182 |
0.0000 |
| H5 |
2.0146 |
0.6329 |
0.0000 |
|
2.0946 |
0.2682 |
0.0000 |
| H6 |
-1.8375 |
0.1397 |
0.0000 |
|
-1.7842 |
0.4611 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2805 |
2.2235 |
1.0943 |
1.0885 |
2.9890 |
| N2 |
1.2805 |
|
1.4175 |
2.0895 |
2.0165 |
1.8817 |
| O3 |
2.2235 |
1.4175 |
| 2.4175 |
3.2314 |
0.9709 |
| H4 |
1.0943 |
2.0895 |
2.4175 |
| 1.8949 |
3.3535 |
| H5 |
1.0885 |
2.0165 |
3.2314 |
1.8949 |
| 3.8836 |
| H6 |
2.9890 |
1.8817 |
0.9709 |
3.3535 |
3.8836 |
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Maximum atom distance is 3.8836Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
110.891 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
123.061 |
|
N2 |
C1 |
H5 |
116.456 |
|
N2 |
O3 |
H6 |
102.349 |
|
H4 |
C1 |
H5 |
120.483 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.