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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 trans
1910171554
InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+ INChIKey=FZENGILVLUJGJX-NSCUHMNNSA-N
CCD/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.3020 |
1.3068 |
0.0000 |
|
0.0838 |
-1.8428 |
0.0000 |
C2 |
0.0000 |
0.5643 |
0.0000 |
|
0.4160 |
-0.3812 |
0.0000 |
N3 |
0.0095 |
-0.7127 |
0.0000 |
|
-0.5190 |
0.4886 |
0.0000 |
O4 |
1.3148 |
-1.2119 |
0.0000 |
|
-0.0051 |
1.7882 |
0.0000 |
H5 |
1.1827 |
-2.1719 |
0.0000 |
|
-0.8021 |
2.3393 |
0.0000 |
H6 |
-2.1368 |
0.5999 |
0.0000 |
|
-1.0014 |
-1.9806 |
0.0000 |
H7 |
-1.3791 |
1.9508 |
0.8850 |
|
0.5064 |
-2.3347 |
0.8850 |
H8 |
-1.3791 |
1.9508 |
-0.8850 |
|
0.5064 |
-2.3347 |
-0.8850 |
H9 |
0.9389 |
1.1285 |
0.0000 |
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1.4663 |
-0.0703 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.4988 |
2.4081 |
3.6320 |
4.2749 |
1.0939 |
1.0972 |
1.0972 |
2.2479 |
C2 |
1.4988 |
|
1.2770 |
2.2099 |
2.9808 |
2.1371 |
2.1465 |
2.1465 |
1.0954 |
N3 |
2.4081 |
1.2770 |
|
1.3975 |
1.8723 |
2.5159 |
3.1314 |
3.1314 |
2.0625 |
O4 |
3.6320 |
2.2099 |
1.3975 |
|
0.9690 |
3.8983 |
4.2477 |
4.2477 |
2.3704 |
H5 |
4.2749 |
2.9808 |
1.8723 |
0.9690 |
| 4.3246 |
4.9338 |
4.9338 |
3.3094 |
H6 |
1.0939 |
2.1371 |
2.5159 |
3.8983 |
4.3246 |
| 1.7839 |
1.7839 |
3.1208 |
H7 |
1.0972 |
2.1465 |
3.1314 |
4.2477 |
4.9338 |
1.7839 |
| 1.7700 |
2.6139 |
H8 |
1.0972 |
2.1465 |
3.1314 |
4.2477 |
4.9338 |
1.7839 |
1.7700 |
| 2.6139 |
H9 |
2.2479 |
1.0954 |
2.0625 |
2.3704 |
3.3094 |
3.1208 |
2.6139 |
2.6139 |
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Maximum atom distance is 4.9338Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
120.125 |
|
C2 |
N3 |
O4 |
111.357 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H9 |
119.299 |
|
C2 |
C1 |
H6 |
110.046 |
C2 |
C1 |
H7 |
110.597 |
|
C2 |
C1 |
H8 |
110.597 |
N3 |
C2 |
H9 |
120.576 |
|
N3 |
O4 |
H5 |
103.095 |
H6 |
C1 |
H7 |
109.005 |
|
H6 |
C1 |
H8 |
109.005 |
H7 |
C1 |
H8 |
107.532 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.