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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3CHNOH (Acetaldoxime)
1A' CS trans
1910171554
InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+ INChIKey=FZENGILVLUJGJX-NSCUHMNNSA-N
HF/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3173 |
1.3180 |
0.0000 |
|
1.8618 |
-0.0793 |
0.0000 |
| C2 |
0.0000 |
0.5600 |
0.0000 |
|
0.4126 |
0.3787 |
0.0000 |
| N3 |
0.0079 |
-0.7235 |
0.0000 |
|
-0.5384 |
-0.4834 |
0.0000 |
| O4 |
1.3337 |
-1.2099 |
0.0000 |
|
-1.7932 |
0.1645 |
0.0000 |
| H5 |
1.1822 |
-2.1923 |
0.0000 |
|
-2.4146 |
-0.6114 |
0.0000 |
| H6 |
-2.1493 |
0.6212 |
0.0000 |
|
1.9110 |
-1.1634 |
0.0000 |
| H7 |
-1.3887 |
1.9539 |
0.8797 |
|
2.3785 |
0.2981 |
0.8797 |
| H8 |
-1.3887 |
1.9539 |
-0.8797 |
|
2.3785 |
0.2981 |
-0.8797 |
| H9 |
0.9239 |
1.1388 |
0.0000 |
|
0.2143 |
1.4508 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5198 |
2.4339 |
3.6630 |
4.3093 |
1.0852 |
1.0878 |
1.0878 |
2.2484 |
| C2 |
1.5198 |
|
1.2836 |
2.2161 |
2.9955 |
2.1502 |
2.1553 |
2.1553 |
1.0903 |
| N3 |
2.4339 |
1.2836 |
|
1.4122 |
1.8805 |
2.5420 |
3.1453 |
3.1453 |
2.0755 |
| O4 |
3.6630 |
2.2161 |
1.4122 |
|
0.9940 |
3.9350 |
4.2655 |
4.2655 |
2.3842 |
| H5 |
4.3093 |
2.9955 |
1.8805 |
0.9940 |
| 4.3606 |
4.9573 |
4.9573 |
3.3412 |
| H6 |
1.0852 |
2.1502 |
2.5420 |
3.9350 |
4.3606 |
| 1.7687 |
1.7687 |
3.1165 |
| H7 |
1.0878 |
2.1553 |
3.1453 |
4.2655 |
4.9573 |
1.7687 |
| 1.7595 |
2.6051 |
| H8 |
1.0878 |
2.1553 |
3.1453 |
4.2655 |
4.9573 |
1.7687 |
1.7595 |
| 2.6051 |
| H9 |
2.2484 |
1.0903 |
2.0755 |
2.3842 |
3.3412 |
3.1165 |
2.6051 |
2.6051 |
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Maximum atom distance is 4.9573Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
120.268 |
|
C2 |
N3 |
O4 |
110.496 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
118.018 |
|
C2 |
C1 |
H6 |
110.140 |
|
C2 |
C1 |
H7 |
110.391 |
|
C2 |
C1 |
H8 |
110.391 |
|
N3 |
C2 |
H9 |
121.714 |
|
N3 |
O4 |
H5 |
101.381 |
|
H6 |
C1 |
H7 |
108.965 |
|
H6 |
C1 |
H8 |
108.965 |
|
H7 |
C1 |
H8 |
107.938 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.