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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
B3PW91/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.2969 |
1.2969 |
0.0000 |
|
0.0939 |
-1.8317 |
0.0000 |
C2 |
0.0000 |
0.5635 |
0.0000 |
|
0.4183 |
-0.3775 |
0.0000 |
N3 |
0.0125 |
-0.7087 |
0.0000 |
|
-0.5178 |
0.4841 |
0.0000 |
O4 |
1.3097 |
-1.2065 |
0.0000 |
|
-0.0183 |
1.7806 |
0.0000 |
H5 |
1.1665 |
-2.1573 |
0.0000 |
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-0.8200 |
2.3114 |
0.0000 |
H6 |
-2.1314 |
0.5929 |
0.0000 |
|
-0.9879 |
-1.9795 |
0.0000 |
H7 |
-1.3785 |
1.9450 |
0.8806 |
|
0.5204 |
-2.3265 |
0.8806 |
H8 |
-1.3785 |
1.9450 |
-0.8806 |
|
0.5204 |
-2.3265 |
-0.8806 |
H9 |
0.9383 |
1.1252 |
0.0000 |
|
1.4640 |
-0.0572 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.4899 |
2.3952 |
3.6140 |
4.2427 |
1.0919 |
1.0964 |
1.0964 |
2.2418 |
C2 |
1.4899 |
|
1.2723 |
2.2019 |
2.9603 |
2.1316 |
2.1411 |
2.1411 |
1.0936 |
N3 |
2.3952 |
1.2723 |
|
1.3894 |
1.8521 |
2.5081 |
3.1229 |
3.1229 |
2.0544 |
O4 |
3.6140 |
2.2019 |
1.3894 |
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0.9615 |
3.8832 |
4.2348 |
4.2348 |
2.3611 |
H5 |
4.2427 |
2.9603 |
1.8521 |
0.9615 |
| 4.2942 |
4.9073 |
4.9073 |
3.2904 |
H6 |
1.0919 |
2.1316 |
2.5081 |
3.8832 |
4.2942 |
| 1.7807 |
1.7807 |
3.1156 |
H7 |
1.0964 |
2.1411 |
3.1229 |
4.2348 |
4.9073 |
1.7807 |
| 1.7612 |
2.6106 |
H8 |
1.0964 |
2.1411 |
3.1229 |
4.2348 |
4.9073 |
1.7807 |
1.7612 |
| 2.6106 |
H9 |
2.2418 |
1.0936 |
2.0544 |
2.3611 |
3.2904 |
3.1156 |
2.6106 |
2.6106 |
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Maximum atom distance is 4.9073Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
120.053 |
|
C2 |
N3 |
O4 |
111.559 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H9 |
119.606 |
|
C2 |
C1 |
H6 |
110.359 |
C2 |
C1 |
H7 |
110.840 |
|
C2 |
C1 |
H8 |
110.840 |
N3 |
C2 |
H9 |
120.342 |
|
N3 |
O4 |
H5 |
102.435 |
H6 |
C1 |
H7 |
108.922 |
|
H6 |
C1 |
H8 |
108.922 |
H7 |
C1 |
H8 |
106.865 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.