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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 cis
1910171554
InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2- INChIKey=FZENGILVLUJGJX-IHWYPQMZSA-N
PBEPBEultrafine/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.4490 |
0.4991 |
0.0000 |
|
1.4483 |
0.5013 |
0.0000 |
| C2 |
0.0000 |
0.8639 |
0.0000 |
|
0.5330 |
-0.6798 |
0.0000 |
| N3 |
1.0207 |
0.0860 |
0.0000 |
|
-0.7502 |
-0.6975 |
0.0000 |
| O4 |
0.6540 |
-1.2823 |
0.0000 |
|
-1.3058 |
0.6056 |
0.0000 |
| H5 |
1.5257 |
-1.7098 |
0.0000 |
|
-2.2556 |
0.4042 |
0.0000 |
| H6 |
-1.5901 |
-0.5858 |
0.0000 |
|
0.8899 |
1.4420 |
0.0000 |
| H7 |
-1.9494 |
0.9261 |
0.8826 |
|
2.1055 |
0.4739 |
0.8826 |
| H8 |
-1.9494 |
0.9261 |
-0.8826 |
|
2.1055 |
0.4739 |
-0.8826 |
| H9 |
0.2803 |
1.9217 |
0.0000 |
|
0.9651 |
-1.6853 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4943 |
2.5041 |
2.7561 |
3.7052 |
1.0940 |
1.1008 |
1.1008 |
2.2393 |
| C2 |
1.4943 |
|
1.2833 |
2.2436 |
2.9919 |
2.1517 |
2.1408 |
2.1408 |
1.0943 |
| N3 |
2.5041 |
1.2833 |
|
1.4166 |
1.8655 |
2.6958 |
3.2104 |
3.2104 |
1.9794 |
| O4 |
2.7561 |
2.2436 |
1.4166 |
|
0.9709 |
2.3497 |
3.5261 |
3.5261 |
3.2257 |
| H5 |
3.7052 |
2.9919 |
1.8655 |
0.9709 |
| 3.3123 |
4.4501 |
4.4501 |
3.8391 |
| H6 |
1.0940 |
2.1517 |
2.6958 |
2.3497 |
3.3123 |
| 1.7872 |
1.7872 |
3.1282 |
| H7 |
1.1008 |
2.1408 |
3.2104 |
3.5261 |
4.4501 |
1.7872 |
| 1.7652 |
2.5965 |
| H8 |
1.1008 |
2.1408 |
3.2104 |
3.5261 |
4.4501 |
1.7872 |
1.7652 |
| 2.5965 |
| H9 |
2.2393 |
1.0943 |
1.9794 |
3.2257 |
3.8391 |
3.1282 |
2.5965 |
2.5965 |
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Maximum atom distance is 4.4501Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
128.559 |
|
C2 |
N3 |
O4 |
112.306 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
118.971 |
|
C2 |
C1 |
H6 |
111.538 |
|
C2 |
C1 |
H7 |
110.248 |
|
C2 |
C1 |
H8 |
110.248 |
|
N3 |
C2 |
H9 |
112.470 |
|
N3 |
O4 |
H5 |
101.122 |
|
H6 |
C1 |
H7 |
109.033 |
|
H6 |
C1 |
H8 |
109.033 |
|
H7 |
C1 |
H8 |
106.604 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.