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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 cis
1910171554
InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2- INChIKey=FZENGILVLUJGJX-IHWYPQMZSA-N
CID/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.4474 |
0.4737 |
0.0000 |
|
1.4293 |
0.5256 |
0.0000 |
| C2 |
0.0000 |
0.8535 |
0.0000 |
|
0.5291 |
-0.6697 |
0.0000 |
| N3 |
1.0071 |
0.0890 |
0.0000 |
|
-0.7351 |
-0.6941 |
0.0000 |
| O4 |
0.6656 |
-1.2474 |
0.0000 |
|
-1.2956 |
0.5662 |
0.0000 |
| H5 |
1.5035 |
-1.6924 |
0.0000 |
|
-2.2289 |
0.3958 |
0.0000 |
| H6 |
-1.5760 |
-0.6008 |
0.0000 |
|
0.8642 |
1.4484 |
0.0000 |
| H7 |
-1.9398 |
0.8916 |
0.8769 |
|
2.0749 |
0.5030 |
0.8769 |
| H8 |
-1.9398 |
0.8916 |
-0.8769 |
|
2.0749 |
0.5030 |
-0.8769 |
| H9 |
0.2617 |
1.9039 |
0.0000 |
|
0.9749 |
-1.6562 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4964 |
2.4844 |
2.7253 |
3.6605 |
1.0821 |
1.0891 |
1.0891 |
2.2286 |
| C2 |
1.4964 |
|
1.2644 |
2.2039 |
2.9567 |
2.1445 |
2.1292 |
2.1292 |
1.0826 |
| N3 |
2.4844 |
1.2644 |
|
1.3793 |
1.8492 |
2.6736 |
3.1777 |
3.1777 |
1.9620 |
| O4 |
2.7253 |
2.2039 |
1.3793 |
|
0.9487 |
2.3331 |
3.4833 |
3.4833 |
3.1771 |
| H5 |
3.6605 |
2.9567 |
1.8492 |
0.9487 |
| 3.2673 |
4.3935 |
4.3935 |
3.8046 |
| H6 |
1.0821 |
2.1445 |
2.6736 |
2.3331 |
3.2673 |
| 1.7688 |
1.7688 |
3.1066 |
| H7 |
1.0891 |
2.1292 |
3.1777 |
3.4833 |
4.3935 |
1.7688 |
| 1.7538 |
2.5769 |
| H8 |
1.0891 |
2.1292 |
3.1777 |
3.4833 |
4.3935 |
1.7688 |
1.7538 |
| 2.5769 |
| H9 |
2.2286 |
1.0826 |
1.9620 |
3.1771 |
3.8046 |
3.1066 |
2.5769 |
2.5769 |
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Maximum atom distance is 4.3935Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
128.093 |
|
C2 |
N3 |
O4 |
112.872 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
118.694 |
|
C2 |
C1 |
H6 |
111.530 |
|
C2 |
C1 |
H7 |
109.874 |
|
C2 |
C1 |
H8 |
109.874 |
|
N3 |
C2 |
H9 |
113.213 |
|
N3 |
O4 |
H5 |
103.637 |
|
H6 |
C1 |
H7 |
109.104 |
|
H6 |
C1 |
H8 |
109.104 |
|
H7 |
C1 |
H8 |
107.251 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.