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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
PBEPBE/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.1628 |
0.0049 |
0.0000 |
|
1.1366 |
-0.2453 |
0.0000 |
N2 |
0.0000 |
0.5780 |
0.0000 |
|
0.1243 |
0.5645 |
0.0000 |
O3 |
-1.0554 |
-0.4720 |
0.0000 |
|
-1.1322 |
-0.2340 |
0.0000 |
H4 |
1.3072 |
-1.0816 |
0.0000 |
|
1.0440 |
-1.3374 |
0.0000 |
H5 |
2.0331 |
0.6651 |
0.0000 |
|
2.1286 |
0.2123 |
0.0000 |
H6 |
-1.8740 |
0.1174 |
0.0000 |
|
-1.8049 |
0.5176 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.2964 |
2.2688 |
1.0960 |
1.0924 |
3.0388 |
N2 |
1.2964 |
|
1.4887 |
2.1126 |
2.0350 |
1.9298 |
O3 |
2.2688 |
1.4887 |
| 2.4399 |
3.2912 |
1.0087 |
H4 |
1.0960 |
2.1126 |
2.4399 |
| 1.8915 |
3.3996 |
H5 |
1.0924 |
2.0350 |
3.2912 |
1.8915 |
| 3.9453 |
H6 |
3.0388 |
1.9298 |
1.0087 |
3.3996 |
3.9453 |
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Maximum atom distance is 3.9453Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
O3 |
108.904 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H4 |
123.812 |
|
N2 |
C1 |
H5 |
116.576 |
N2 |
O3 |
H6 |
99.392 |
|
H4 |
C1 |
H5 |
119.612 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.