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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 trans
1910171554
InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+ INChIKey=FZENGILVLUJGJX-NSCUHMNNSA-N
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.2949 |
1.2911 |
0.0000 |
|
1.8266 |
-0.0851 |
0.0000 |
| C2 |
0.0000 |
0.5482 |
0.0000 |
|
0.4047 |
0.3698 |
0.0000 |
| N3 |
0.0195 |
-0.6968 |
0.0000 |
|
-0.5275 |
-0.4556 |
0.0000 |
| O4 |
1.2961 |
-1.1987 |
0.0000 |
|
-1.7592 |
0.1483 |
0.0000 |
| H5 |
1.1863 |
-2.1305 |
0.0000 |
|
-2.3730 |
-0.5613 |
0.0000 |
| H6 |
-2.1265 |
0.6021 |
0.0000 |
|
1.8789 |
-1.1637 |
0.0000 |
| H7 |
-1.3616 |
1.9291 |
0.8741 |
|
2.3426 |
0.2961 |
0.8741 |
| H8 |
-1.3616 |
1.9291 |
-0.8741 |
|
2.3426 |
0.2961 |
-0.8741 |
| H9 |
0.9271 |
1.1013 |
0.0000 |
|
0.1877 |
1.4273 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4929 |
2.3831 |
3.5934 |
4.2265 |
1.0799 |
1.0842 |
1.0842 |
2.2301 |
| C2 |
1.4929 |
|
1.2451 |
2.1752 |
2.9296 |
2.1271 |
2.1272 |
2.1272 |
1.0795 |
| N3 |
2.3831 |
1.2451 |
|
1.3717 |
1.8485 |
2.5084 |
3.0930 |
3.0930 |
2.0141 |
| O4 |
3.5934 |
2.1752 |
1.3717 |
|
0.9382 |
3.8674 |
4.1965 |
4.1965 |
2.3294 |
| H5 |
4.2265 |
2.9296 |
1.8485 |
0.9382 |
| 4.2943 |
4.8719 |
4.8719 |
3.2422 |
| H6 |
1.0799 |
2.1271 |
2.5084 |
3.8674 |
4.2943 |
| 1.7635 |
1.7635 |
3.0941 |
| H7 |
1.0842 |
2.1272 |
3.0930 |
4.1965 |
4.8719 |
1.7635 |
| 1.7482 |
2.5860 |
| H8 |
1.0842 |
2.1272 |
3.0930 |
4.1965 |
4.8719 |
1.7635 |
1.7482 |
| 2.5860 |
| H9 |
2.2301 |
1.0795 |
2.0141 |
2.3294 |
3.2422 |
3.0941 |
2.5860 |
2.5860 |
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Maximum atom distance is 4.8719Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
120.740 |
|
C2 |
N3 |
O4 |
112.362 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.337 |
|
C2 |
C1 |
H6 |
110.516 |
|
C2 |
C1 |
H7 |
110.253 |
|
C2 |
C1 |
H8 |
110.253 |
|
N3 |
C2 |
H9 |
119.922 |
|
N3 |
O4 |
H5 |
104.741 |
|
H6 |
C1 |
H7 |
109.150 |
|
H6 |
C1 |
H8 |
109.150 |
|
H7 |
C1 |
H8 |
107.453 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.