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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
PBEPBE/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.2986 |
1.3151 |
0.0000 |
|
0.0959 |
-1.8457 |
0.0000 |
C2 |
0.0000 |
0.5721 |
0.0000 |
|
0.4226 |
-0.3857 |
0.0000 |
N3 |
-0.0018 |
-0.7158 |
0.0000 |
|
-0.5299 |
0.4813 |
0.0000 |
O4 |
1.3222 |
-1.2251 |
0.0000 |
|
-0.0135 |
1.8025 |
0.0000 |
H5 |
1.1702 |
-2.1888 |
0.0000 |
|
-0.8277 |
2.3399 |
0.0000 |
H6 |
-2.1459 |
0.6131 |
0.0000 |
|
-0.9938 |
-1.9982 |
0.0000 |
H7 |
-1.3755 |
1.9684 |
0.8873 |
|
0.5265 |
-2.3429 |
0.8873 |
H8 |
-1.3755 |
1.9684 |
-0.8873 |
|
0.5265 |
-2.3429 |
-0.8873 |
H9 |
0.9530 |
1.1271 |
0.0000 |
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1.4749 |
-0.0559 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.4961 |
2.4097 |
3.6498 |
4.2863 |
1.1003 |
1.1045 |
1.1045 |
2.2594 |
C2 |
1.4961 |
|
1.2880 |
2.2312 |
2.9987 |
2.1462 |
2.1515 |
2.1515 |
1.1028 |
N3 |
2.4097 |
1.2880 |
|
1.4185 |
1.8823 |
2.5225 |
3.1431 |
3.1431 |
2.0755 |
O4 |
3.6498 |
2.2312 |
1.4185 |
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0.9756 |
3.9251 |
4.2736 |
4.2736 |
2.3810 |
H5 |
4.2863 |
2.9987 |
1.8823 |
0.9756 |
| 4.3413 |
4.9548 |
4.9548 |
3.3230 |
H6 |
1.1003 |
2.1462 |
2.5225 |
3.9251 |
4.3413 |
| 1.7937 |
1.7937 |
3.1412 |
H7 |
1.1045 |
2.1515 |
3.1431 |
4.2736 |
4.9548 |
1.7937 |
| 1.7746 |
2.6301 |
H8 |
1.1045 |
2.1515 |
3.1431 |
4.2736 |
4.9548 |
1.7937 |
1.7746 |
| 2.6301 |
H9 |
2.2594 |
1.1028 |
2.0755 |
2.3810 |
3.3230 |
3.1412 |
2.6301 |
2.6301 |
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Maximum atom distance is 4.9548Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
119.698 |
|
C2 |
N3 |
O4 |
110.964 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H9 |
120.013 |
|
C2 |
C1 |
H6 |
110.581 |
C2 |
C1 |
H7 |
110.744 |
|
C2 |
C1 |
H8 |
110.744 |
N3 |
C2 |
H9 |
120.289 |
|
N3 |
O4 |
H5 |
102.080 |
H6 |
C1 |
H7 |
108.884 |
|
H6 |
C1 |
H8 |
108.884 |
H7 |
C1 |
H8 |
106.904 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.