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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
B1B95/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.2909 |
1.2984 |
0.0000 |
|
0.0789 |
-1.8292 |
0.0000 |
| C2 |
0.0000 |
0.5623 |
0.0000 |
|
0.4133 |
-0.3813 |
0.0000 |
| N3 |
0.0063 |
-0.7085 |
0.0000 |
|
-0.5165 |
0.4851 |
0.0000 |
| O4 |
1.3047 |
-1.2058 |
0.0000 |
|
-0.0014 |
1.7766 |
0.0000 |
| H5 |
1.1748 |
-2.1578 |
0.0000 |
|
-0.7891 |
2.3267 |
0.0000 |
| H6 |
-2.1278 |
0.5953 |
0.0000 |
|
-1.0055 |
-1.9674 |
0.0000 |
| H7 |
-1.3656 |
1.9459 |
0.8826 |
|
0.5040 |
-2.3232 |
0.8826 |
| H8 |
-1.3656 |
1.9459 |
-0.8826 |
|
0.5040 |
-2.3232 |
-0.8826 |
| H9 |
0.9475 |
1.1124 |
0.0000 |
|
1.4601 |
-0.0580 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4860 |
2.3896 |
3.6067 |
4.2456 |
1.0931 |
1.0972 |
1.0972 |
2.2461 |
| C2 |
1.4860 |
|
1.2709 |
2.1975 |
2.9630 |
2.1280 |
2.1350 |
2.1350 |
1.0956 |
| N3 |
2.3896 |
1.2709 |
|
1.3905 |
1.8617 |
2.5008 |
3.1156 |
3.1156 |
2.0498 |
| O4 |
3.6067 |
2.1975 |
1.3905 |
|
0.9608 |
3.8764 |
4.2241 |
4.2241 |
2.3456 |
| H5 |
4.2456 |
2.9630 |
1.8617 |
0.9608 |
| 4.2996 |
4.9065 |
4.9065 |
3.2781 |
| H6 |
1.0931 |
2.1280 |
2.5008 |
3.8764 |
4.2996 |
| 1.7844 |
1.7844 |
3.1185 |
| H7 |
1.0972 |
2.1350 |
3.1156 |
4.2241 |
4.9065 |
1.7844 |
| 1.7652 |
2.6124 |
| H8 |
1.0972 |
2.1350 |
3.1156 |
4.2241 |
4.9065 |
1.7844 |
1.7652 |
| 2.6124 |
| H9 |
2.2461 |
1.0956 |
2.0498 |
2.3456 |
3.2781 |
3.1185 |
2.6124 |
2.6124 |
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Maximum atom distance is 4.9065Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
119.976 |
|
C2 |
N3 |
O4 |
111.239 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
120.171 |
|
C2 |
C1 |
H6 |
110.270 |
|
C2 |
C1 |
H7 |
110.580 |
|
C2 |
C1 |
H8 |
110.580 |
|
N3 |
C2 |
H9 |
119.853 |
|
N3 |
O4 |
H5 |
103.187 |
|
H6 |
C1 |
H7 |
109.115 |
|
H6 |
C1 |
H8 |
109.115 |
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H7 |
C1 |
H8 |
107.108 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.