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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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.2945 |
1.3082 |
0.0000 |
|
0.1034 |
-1.8375 |
0.0000 |
| C2 |
0.0000 |
0.5620 |
0.0000 |
|
0.4171 |
-0.3766 |
0.0000 |
| N3 |
0.0052 |
-0.7106 |
0.0000 |
|
-0.5240 |
0.4801 |
0.0000 |
| O4 |
1.3124 |
-1.2154 |
0.0000 |
|
-0.0225 |
1.7886 |
0.0000 |
| H5 |
1.1659 |
-2.1674 |
0.0000 |
|
-0.8272 |
2.3179 |
0.0000 |
| H6 |
-2.1355 |
0.6121 |
0.0000 |
|
-0.9769 |
-1.9952 |
0.0000 |
| H7 |
-1.3699 |
1.9571 |
0.8806 |
|
0.5345 |
-2.3284 |
0.8806 |
| H8 |
-1.3699 |
1.9571 |
-0.8806 |
|
0.5345 |
-2.3284 |
-0.8806 |
| H9 |
0.9410 |
1.1181 |
0.0000 |
|
1.4605 |
-0.0509 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4941 |
2.4010 |
3.6282 |
4.2583 |
1.0917 |
1.0965 |
1.0965 |
2.2435 |
| C2 |
1.4941 |
|
1.2726 |
2.2094 |
2.9679 |
2.1361 |
2.1444 |
2.1444 |
1.0930 |
| N3 |
2.4010 |
1.2726 |
|
1.4013 |
1.8626 |
2.5164 |
3.1278 |
3.1278 |
2.0543 |
| O4 |
3.6282 |
2.2094 |
1.4013 |
|
0.9632 |
3.9023 |
4.2468 |
4.2468 |
2.3629 |
| H5 |
4.2583 |
2.9679 |
1.8626 |
0.9632 |
| 4.3157 |
4.9211 |
4.9211 |
3.2931 |
| H6 |
1.0917 |
2.1361 |
2.5164 |
3.9023 |
4.3157 |
| 1.7807 |
1.7807 |
3.1178 |
| H7 |
1.0965 |
2.1444 |
3.1278 |
4.2468 |
4.9211 |
1.7807 |
| 1.7613 |
2.6114 |
| H8 |
1.0965 |
2.1444 |
3.1278 |
4.2468 |
4.9211 |
1.7807 |
1.7613 |
| 2.6114 |
| H9 |
2.2435 |
1.0930 |
2.0543 |
2.3629 |
3.2931 |
3.1178 |
2.6114 |
2.6114 |
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Maximum atom distance is 4.9211Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
120.528 |
|
C2 |
N3 |
O4 |
112.675 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
118.971 |
|
C2 |
C1 |
H6 |
110.294 |
|
C2 |
C1 |
H7 |
110.712 |
|
C2 |
C1 |
H8 |
110.712 |
|
N3 |
C2 |
H9 |
120.501 |
|
N3 |
O4 |
H5 |
102.996 |
|
H6 |
C1 |
H7 |
108.984 |
|
H6 |
C1 |
H8 |
108.984 |
|
H7 |
C1 |
H8 |
107.073 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.