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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 CH3CHNOH (Acetaldoxime)
1A' CS cis
1910171554
InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2- INChIKey=FZENGILVLUJGJX-IHWYPQMZSA-N
wB97X-D/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.4429 |
0.4729 |
0.0000 |
|
-1.4224 |
-0.5313 |
0.0000 |
C2 |
0.0000 |
0.8811 |
0.0000 |
|
-0.5501 |
0.6883 |
0.0000 |
N3 |
1.0316 |
0.1209 |
0.0000 |
|
0.7304 |
0.7384 |
0.0000 |
O4 |
0.6374 |
-1.2908 |
0.0000 |
|
1.3037 |
-0.6105 |
0.0000 |
H5 |
1.5203 |
-1.7292 |
0.0000 |
|
2.2672 |
-0.4017 |
0.0000 |
H6 |
-1.5236 |
-0.6126 |
0.0000 |
|
-0.8078 |
-1.4297 |
0.0000 |
H7 |
-1.9464 |
0.8779 |
0.8850 |
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-2.0686 |
-0.5293 |
0.8850 |
H8 |
-1.9464 |
0.8779 |
-0.8850 |
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-2.0686 |
-0.5293 |
-0.8850 |
H9 |
0.2335 |
1.9416 |
0.0000 |
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-1.0297 |
1.6625 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.4995 |
2.4994 |
2.7273 |
3.6919 |
1.0885 |
1.0958 |
1.0958 |
2.2287 |
C2 |
1.4995 |
|
1.2815 |
2.2635 |
3.0208 |
2.1337 |
2.1382 |
2.1382 |
1.0859 |
N3 |
2.4994 |
1.2815 |
|
1.4657 |
1.9135 |
2.6584 |
3.1977 |
3.1977 |
1.9880 |
O4 |
2.7273 |
2.2635 |
1.4657 |
|
0.9858 |
2.2649 |
3.4875 |
3.4875 |
3.2575 |
H5 |
3.6919 |
3.0208 |
1.9135 |
0.9858 |
| 3.2423 |
4.4270 |
4.4270 |
3.8898 |
H6 |
1.0885 |
2.1337 |
2.6584 |
2.2649 |
3.2423 |
| 1.7843 |
1.7843 |
3.1002 |
H7 |
1.0958 |
2.1382 |
3.1977 |
3.4875 |
4.4270 |
1.7843 |
| 1.7701 |
2.5820 |
H8 |
1.0958 |
2.1382 |
3.1977 |
3.4875 |
4.4270 |
1.7843 |
1.7701 |
| 2.5820 |
H9 |
2.2287 |
1.0859 |
1.9880 |
3.2575 |
3.8898 |
3.1002 |
2.5820 |
2.5820 |
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Maximum atom distance is 4.4270Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
127.815 |
|
C2 |
N3 |
O4 |
110.786 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H9 |
118.212 |
|
C2 |
C1 |
H6 |
110.049 |
C2 |
C1 |
H7 |
109.972 |
|
C2 |
C1 |
H8 |
109.972 |
N3 |
C2 |
H9 |
113.973 |
|
N3 |
O4 |
H5 |
100.802 |
H6 |
C1 |
H7 |
109.540 |
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H6 |
C1 |
H8 |
109.540 |
H7 |
C1 |
H8 |
107.731 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.