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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
mPW1PW91/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.2953 |
1.2938 |
0.0000 |
|
0.0818 |
-1.8289 |
0.0000 |
| C2 |
0.0000 |
0.5623 |
0.0000 |
|
0.4152 |
-0.3792 |
0.0000 |
| N3 |
0.0126 |
-0.7052 |
0.0000 |
|
-0.5122 |
0.4848 |
0.0000 |
| O4 |
1.3068 |
-1.2041 |
0.0000 |
|
-0.0079 |
1.7770 |
0.0000 |
| H5 |
1.1675 |
-2.1521 |
0.0000 |
|
-0.8017 |
2.3134 |
0.0000 |
| H6 |
-2.1258 |
0.5889 |
0.0000 |
|
-0.9988 |
-1.9668 |
0.0000 |
| H7 |
-1.3759 |
1.9386 |
0.8797 |
|
0.5036 |
-2.3233 |
0.8797 |
| H8 |
-1.3759 |
1.9386 |
-0.8797 |
|
0.5036 |
-2.3233 |
-0.8797 |
| H9 |
0.9394 |
1.1185 |
0.0000 |
|
1.4594 |
-0.0607 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4875 |
2.3888 |
3.6070 |
4.2355 |
1.0894 |
1.0937 |
1.0937 |
2.2415 |
| C2 |
1.4875 |
|
1.2676 |
2.1973 |
2.9549 |
2.1260 |
2.1357 |
2.1357 |
1.0917 |
| N3 |
2.3888 |
1.2676 |
|
1.3871 |
1.8514 |
2.4995 |
3.1131 |
3.1131 |
2.0457 |
| O4 |
3.6070 |
2.1973 |
1.3871 |
|
0.9581 |
3.8727 |
4.2246 |
4.2246 |
2.3515 |
| H5 |
4.2355 |
2.9549 |
1.8514 |
0.9581 |
| 4.2848 |
4.8966 |
4.8966 |
3.2786 |
| H6 |
1.0894 |
2.1260 |
2.4995 |
3.8727 |
4.2848 |
| 1.7771 |
1.7771 |
3.1107 |
| H7 |
1.0937 |
2.1357 |
3.1131 |
4.2246 |
4.8966 |
1.7771 |
| 1.7594 |
2.6090 |
| H8 |
1.0937 |
2.1357 |
3.1131 |
4.2246 |
4.8966 |
1.7771 |
1.7594 |
| 2.6090 |
| H9 |
2.2415 |
1.0917 |
2.0457 |
2.3515 |
3.2786 |
3.1107 |
2.6090 |
2.6090 |
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Maximum atom distance is 4.8966Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
120.022 |
|
C2 |
N3 |
O4 |
111.649 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.916 |
|
C2 |
C1 |
H6 |
110.223 |
|
C2 |
C1 |
H7 |
110.737 |
|
C2 |
C1 |
H8 |
110.737 |
|
N3 |
C2 |
H9 |
120.062 |
|
N3 |
O4 |
H5 |
102.725 |
|
H6 |
C1 |
H7 |
108.986 |
|
H6 |
C1 |
H8 |
108.986 |
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H7 |
C1 |
H8 |
107.092 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.