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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/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1522 |
-0.0073 |
0.0000 |
|
-1.1315 |
0.2174 |
0.0000 |
| N2 |
0.0000 |
0.5477 |
0.0000 |
|
-0.0999 |
-0.5385 |
0.0000 |
| O3 |
-1.0470 |
-0.4360 |
0.0000 |
|
1.1090 |
0.2377 |
0.0000 |
| H4 |
1.3004 |
-1.0922 |
0.0000 |
|
-1.0793 |
1.3111 |
0.0000 |
| H5 |
2.0079 |
0.6664 |
0.0000 |
|
-2.0958 |
-0.2889 |
0.0000 |
| H6 |
-1.8453 |
0.1245 |
0.0000 |
|
1.7916 |
-0.4590 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2789 |
2.2407 |
1.0949 |
1.0891 |
3.0004 |
| N2 |
1.2789 |
|
1.4366 |
2.0929 |
2.0114 |
1.8932 |
| O3 |
2.2407 |
1.4366 |
| 2.4374 |
3.2478 |
0.9754 |
| H4 |
1.0949 |
2.0929 |
2.4374 |
| 1.8955 |
3.3728 |
| H5 |
1.0891 |
2.0114 |
3.2478 |
1.8955 |
| 3.8912 |
| H6 |
3.0004 |
1.8932 |
0.9754 |
3.3728 |
3.8912 |
|
Maximum atom distance is 3.8912Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
111.068 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
123.497 |
|
N2 |
C1 |
H5 |
116.069 |
|
N2 |
O3 |
H6 |
101.712 |
|
H4 |
C1 |
H5 |
120.434 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.