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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
MP4/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4250 |
0.0000 |
|
0.0723 |
0.4188 |
0.0000 |
O2 |
-1.1216 |
-0.3379 |
0.0000 |
|
-1.1627 |
-0.1421 |
0.0000 |
N3 |
1.1659 |
-0.0998 |
0.0000 |
|
1.1319 |
-0.2968 |
0.0000 |
H4 |
-0.2662 |
1.4875 |
0.0000 |
|
-0.0091 |
1.5111 |
0.0000 |
H5 |
-0.8059 |
-1.2664 |
0.0000 |
|
-1.0097 |
-1.1108 |
0.0000 |
H6 |
1.8832 |
0.6309 |
0.0000 |
|
1.9631 |
0.3012 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
C1 |
|
1.3565 |
1.2786 |
1.0953 |
1.8736 |
1.8944 |
O2 |
1.3565 |
| 2.2998 |
2.0159 |
0.9807 |
3.1571 |
N3 |
1.2786 |
2.2998 |
| 2.1379 |
2.2910 |
1.0240 |
H4 |
1.0953 |
2.0159 |
2.1379 |
| 2.8063 |
2.3138 |
H5 |
1.8736 |
0.9807 |
2.2910 |
2.8063 |
| 3.2911 |
H6 |
1.8944 |
3.1571 |
1.0240 |
2.3138 |
3.2911 |
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Maximum atom distance is 3.2911Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
N3 |
121.539 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
105.449 |
|
C1 |
N3 |
H6 |
110.232 |
O2 |
C1 |
H4 |
110.161 |
|
N3 |
C1 |
H4 |
128.301 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.