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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 HOCHNH (hydroxymethylimine)
1A' CS OH down
1910171554
InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3) INChIKey=ZHNUHDYFZUAESO-UHFFFAOYSA-N
LSDA/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4202 |
0.0000 |
|
0.0659 |
0.4150 |
0.0000 |
| O2 |
-1.1122 |
-0.3201 |
0.0000 |
|
-1.1487 |
-0.1416 |
0.0000 |
| N3 |
1.1507 |
-0.1139 |
0.0000 |
|
1.1186 |
-0.2930 |
0.0000 |
| H4 |
-0.2470 |
1.5007 |
0.0000 |
|
-0.0085 |
1.5209 |
0.0000 |
| H5 |
-0.8069 |
-1.2568 |
0.0000 |
|
-0.9941 |
-1.1147 |
0.0000 |
| H6 |
1.8968 |
0.5928 |
0.0000 |
|
1.9663 |
0.2878 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3361 |
1.2686 |
1.1084 |
1.8611 |
1.9047 |
| O2 |
1.3361 |
| 2.2722 |
2.0159 |
0.9852 |
3.1444 |
| N3 |
1.2686 |
2.2722 |
| 2.1355 |
2.2668 |
1.0277 |
| H4 |
1.1084 |
2.0159 |
2.1355 |
| 2.8138 |
2.3281 |
| H5 |
1.8611 |
0.9852 |
2.2668 |
2.8138 |
| 3.2758 |
| H6 |
1.9047 |
3.1444 |
1.0277 |
2.3281 |
3.2758 |
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Maximum atom distance is 3.2758Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
121.452 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
105.597 |
|
C1 |
N3 |
H6 |
111.656 |
|
O2 |
C1 |
H4 |
110.774 |
|
N3 |
C1 |
H4 |
127.774 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.