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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
B2PLYP=FULLultrafine/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1429 |
-0.0317 |
0.0000 |
|
-1.1098 |
0.2753 |
0.0000 |
| N2 |
0.0000 |
0.5430 |
0.0000 |
|
-0.1161 |
-0.5305 |
0.0000 |
| O3 |
-1.0365 |
-0.4071 |
0.0000 |
|
1.0996 |
0.1762 |
0.0000 |
| H4 |
1.2548 |
-1.1202 |
0.0000 |
|
-0.9863 |
1.3625 |
0.0000 |
| H5 |
2.0107 |
0.6249 |
0.0000 |
|
-2.0978 |
-0.1807 |
0.0000 |
| H6 |
-1.8311 |
0.1414 |
0.0000 |
|
1.7586 |
-0.5295 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
O3 |
H4 |
H5 |
H6 |
| C1 |
|
1.2793 |
2.2115 |
1.0942 |
1.0882 |
2.9791 |
| N2 |
1.2793 |
|
1.4061 |
2.0835 |
2.0123 |
1.8746 |
| O3 |
2.2115 |
1.4061 |
| 2.3996 |
3.2172 |
0.9656 |
| H4 |
1.0942 |
2.0835 |
2.3996 |
| 1.9018 |
3.3338 |
| H5 |
1.0882 |
2.0123 |
3.2172 |
1.9018 |
| 3.8721 |
| H6 |
2.9791 |
1.8746 |
0.9656 |
3.3338 |
3.8721 |
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Maximum atom distance is 3.8721Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
O3 |
110.791 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
122.562 |
|
N2 |
C1 |
H5 |
116.187 |
|
N2 |
O3 |
H6 |
102.869 |
|
H4 |
C1 |
H5 |
121.251 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.