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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/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.3100 |
1.3006 |
0.0000 |
|
0.0832 |
-1.8441 |
0.0000 |
C2 |
0.0000 |
0.5625 |
0.0000 |
|
0.4166 |
-0.3779 |
0.0000 |
N3 |
0.0092 |
-0.7194 |
0.0000 |
|
-0.5267 |
0.4902 |
0.0000 |
O4 |
1.3233 |
-1.1990 |
0.0000 |
|
0.0009 |
1.7857 |
0.0000 |
H5 |
1.1895 |
-2.1538 |
0.0000 |
|
-0.7962 |
2.3280 |
0.0000 |
H6 |
-2.1464 |
0.5832 |
0.0000 |
|
-1.0100 |
-1.9817 |
0.0000 |
H7 |
-1.3920 |
1.9491 |
0.8910 |
|
0.5086 |
-2.3405 |
0.8910 |
H8 |
-1.3920 |
1.9491 |
-0.8910 |
|
0.5086 |
-2.3405 |
-0.8910 |
H9 |
0.9499 |
1.1220 |
0.0000 |
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1.4692 |
-0.0501 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5037 |
2.4127 |
3.6308 |
4.2639 |
1.1018 |
1.1051 |
1.1051 |
2.2670 |
C2 |
1.5037 |
|
1.2820 |
2.2032 |
2.9653 |
2.1465 |
2.1574 |
2.1574 |
1.1024 |
N3 |
2.4127 |
1.2820 |
|
1.3989 |
1.8575 |
2.5186 |
3.1430 |
3.1430 |
2.0678 |
O4 |
3.6308 |
2.2032 |
1.3989 |
|
0.9641 |
3.9007 |
4.2518 |
4.2518 |
2.3508 |
H5 |
4.2639 |
2.9653 |
1.8575 |
0.9641 |
| 4.3150 |
4.9287 |
4.9287 |
3.2845 |
H6 |
1.1018 |
2.1465 |
2.5186 |
3.9007 |
4.3150 |
| 1.7968 |
1.7968 |
3.1428 |
H7 |
1.1051 |
2.1574 |
3.1430 |
4.2518 |
4.9287 |
1.7968 |
| 1.7821 |
2.6387 |
H8 |
1.1051 |
2.1574 |
3.1430 |
4.2518 |
4.9287 |
1.7968 |
1.7821 |
| 2.6387 |
H9 |
2.2670 |
1.1024 |
2.0678 |
2.3508 |
3.2845 |
3.1428 |
2.6387 |
2.6387 |
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Maximum atom distance is 4.9287Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
119.809 |
|
C2 |
N3 |
O4 |
110.462 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H9 |
120.107 |
|
C2 |
C1 |
H6 |
109.982 |
C2 |
C1 |
H7 |
110.650 |
|
C2 |
C1 |
H8 |
110.650 |
N3 |
C2 |
H9 |
120.084 |
|
N3 |
O4 |
H5 |
102.071 |
H6 |
C1 |
H7 |
109.013 |
|
H6 |
C1 |
H8 |
109.013 |
H7 |
C1 |
H8 |
107.471 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.