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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
MP2=FULL/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4200 |
0.0000 |
|
0.0689 |
0.4143 |
0.0000 |
O2 |
-1.1201 |
-0.3313 |
0.0000 |
|
-1.1593 |
-0.1430 |
0.0000 |
N3 |
1.1644 |
-0.1070 |
0.0000 |
|
1.1311 |
-0.2967 |
0.0000 |
H4 |
-0.2601 |
1.4897 |
0.0000 |
|
-0.0120 |
1.5122 |
0.0000 |
H5 |
-0.7961 |
-1.2501 |
0.0000 |
|
-0.9905 |
-1.1025 |
0.0000 |
H6 |
1.8661 |
0.6400 |
0.0000 |
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1.9459 |
0.3250 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
C1 |
|
1.3487 |
1.2781 |
1.1009 |
1.8501 |
1.8791 |
O2 |
1.3487 |
| 2.2956 |
2.0139 |
0.9743 |
3.1403 |
N3 |
1.2781 |
2.2956 |
| 2.1398 |
2.2695 |
1.0249 |
H4 |
1.1009 |
2.0139 |
2.1398 |
| 2.7918 |
2.2897 |
H5 |
1.8501 |
0.9743 |
2.2695 |
2.7918 |
| 3.2650 |
H6 |
1.8791 |
3.1403 |
1.0249 |
2.2897 |
3.2650 |
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Maximum atom distance is 3.2650Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
N3 |
121.801 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
104.427 |
|
C1 |
N3 |
H6 |
108.862 |
O2 |
C1 |
H4 |
110.187 |
|
N3 |
C1 |
H4 |
128.013 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.