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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 H all up
1910171554
InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3) INChIKey=ZHNUHDYFZUAESO-UHFFFAOYSA-N
B97D3/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 |
0.3824 |
0.0000 |
|
0.0944 |
0.3705 |
0.0000 |
| O2 |
-1.0106 |
-0.5383 |
0.0000 |
|
-1.1123 |
-0.2720 |
0.0000 |
| N3 |
1.2073 |
-0.0200 |
0.0000 |
|
1.1650 |
-0.3175 |
0.0000 |
| H4 |
-0.3450 |
1.4346 |
0.0000 |
|
0.0199 |
1.4754 |
0.0000 |
| H5 |
-1.8590 |
-0.0700 |
0.0000 |
|
-1.8187 |
0.3913 |
0.0000 |
| H6 |
1.8380 |
0.7873 |
0.0000 |
|
1.9755 |
0.3090 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3671 |
1.2726 |
1.1074 |
1.9132 |
1.8821 |
| O2 |
1.3671 |
| 2.2777 |
2.0822 |
0.9690 |
3.1419 |
| N3 |
1.2726 |
2.2777 |
| 2.1273 |
3.0667 |
1.0244 |
| H4 |
1.1074 |
2.0822 |
2.1273 |
| 2.1344 |
2.2770 |
| H5 |
1.9132 |
0.9690 |
3.0667 |
2.1344 |
| 3.7951 |
| H6 |
1.8821 |
3.1419 |
1.0244 |
2.2770 |
3.7951 |
|
Maximum atom distance is 3.7951Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
119.236 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
108.767 |
|
C1 |
N3 |
H6 |
109.571 |
|
O2 |
C1 |
H4 |
114.178 |
|
N3 |
C1 |
H4 |
126.586 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.