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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
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1207 |
-0.0225 |
0.0000 |
|
-1.1015 |
0.2082 |
0.0000 |
| N2 |
0.0000 |
0.5168 |
0.0000 |
|
-0.0858 |
-0.5096 |
0.0000 |
| O3 |
-1.0181 |
-0.3921 |
0.0000 |
|
1.0690 |
0.2177 |
0.0000 |
| H4 |
1.2460 |
-1.0920 |
0.0000 |
|
-1.0475 |
1.2837 |
0.0000 |
| H5 |
1.9768 |
0.6233 |
0.0000 |
|
-2.0529 |
-0.2866 |
0.0000 |
| H6 |
-1.8026 |
0.1232 |
0.0000 |
|
1.7572 |
-0.4207 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2437 |
2.1705 |
1.0769 |
1.0723 |
2.9270 |
| N2 |
1.2437 |
|
1.3648 |
2.0349 |
1.9797 |
1.8451 |
| O3 |
2.1705 |
1.3648 |
| 2.3698 |
3.1624 |
0.9387 |
| H4 |
1.0769 |
2.0349 |
2.3698 |
| 1.8645 |
3.2820 |
| H5 |
1.0723 |
1.9797 |
3.1624 |
1.8645 |
| 3.8124 |
| H6 |
2.9270 |
1.8451 |
0.9387 |
3.2820 |
3.8124 |
|
Maximum atom distance is 3.8124Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
112.544 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
122.379 |
|
N2 |
C1 |
H5 |
117.274 |
|
N2 |
O3 |
H6 |
104.942 |
|
H4 |
C1 |
H5 |
120.347 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.