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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
B1B95/CEP-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.3197 |
1.3059 |
0.0000 |
|
0.0909 |
-1.8544 |
0.0000 |
C2 |
0.0000 |
0.5673 |
0.0000 |
|
0.4223 |
-0.3788 |
0.0000 |
N3 |
0.0134 |
-0.7217 |
0.0000 |
|
-0.5283 |
0.4919 |
0.0000 |
O4 |
1.3293 |
-1.2062 |
0.0000 |
|
-0.0102 |
1.7950 |
0.0000 |
H5 |
1.1975 |
-2.1667 |
0.0000 |
|
-0.8132 |
2.3382 |
0.0000 |
H6 |
-2.1535 |
0.5896 |
0.0000 |
|
-0.9991 |
-1.9967 |
0.0000 |
H7 |
-1.4001 |
1.9543 |
0.8892 |
|
0.5199 |
-2.3472 |
0.8892 |
H8 |
-1.4001 |
1.9543 |
-0.8892 |
|
0.5199 |
-2.3472 |
-0.8892 |
H9 |
0.9461 |
1.1308 |
0.0000 |
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1.4735 |
-0.0508 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5123 |
2.4266 |
3.6507 |
4.2889 |
1.0993 |
1.1034 |
1.1034 |
2.2725 |
C2 |
1.5123 |
|
1.2890 |
2.2163 |
2.9847 |
2.1536 |
2.1621 |
2.1621 |
1.1012 |
N3 |
2.4266 |
1.2890 |
|
1.4023 |
1.8682 |
2.5328 |
3.1543 |
3.1543 |
2.0741 |
O4 |
3.6507 |
2.2163 |
1.4023 |
|
0.9695 |
3.9185 |
4.2695 |
4.2695 |
2.3682 |
H5 |
4.2889 |
2.9847 |
1.8682 |
0.9695 |
| 4.3389 |
4.9518 |
4.9518 |
3.3070 |
H6 |
1.0993 |
2.1536 |
2.5328 |
3.9185 |
4.3389 |
| 1.7947 |
1.7947 |
3.1465 |
H7 |
1.1034 |
2.1621 |
3.1543 |
4.2695 |
4.9518 |
1.7947 |
| 1.7783 |
2.6407 |
H8 |
1.1034 |
2.1621 |
3.1543 |
4.2695 |
4.9518 |
1.7947 |
1.7783 |
| 2.6407 |
H9 |
2.2725 |
1.1012 |
2.0741 |
2.3682 |
3.3070 |
3.1465 |
2.6407 |
2.6407 |
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Maximum atom distance is 4.9518Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
119.830 |
|
C2 |
N3 |
O4 |
110.805 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H9 |
119.983 |
|
C2 |
C1 |
H6 |
110.098 |
C2 |
C1 |
H7 |
110.522 |
|
C2 |
C1 |
H8 |
110.522 |
N3 |
C2 |
H9 |
120.187 |
|
N3 |
O4 |
H5 |
102.395 |
H6 |
C1 |
H7 |
109.127 |
|
H6 |
C1 |
H8 |
109.127 |
H7 |
C1 |
H8 |
107.384 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.