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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 CHOCH(CH3)CH3 (Propanal, 2-methyl-)
1A' CS
1910171554
InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 INChIKey=AMIMRNSIRUDHCM-UHFFFAOYSA-N
HF/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.2396 |
0.5596 |
2.1747 |
|
-0.5508 |
2.1747 |
0.2592 |
| H2 |
-0.2396 |
0.5596 |
-2.1747 |
|
-0.5508 |
-2.1747 |
0.2592 |
| H3 |
-1.6908 |
0.0342 |
-1.3266 |
|
-1.2866 |
-1.3266 |
-1.0976 |
| H4 |
-1.6908 |
0.0342 |
1.3266 |
|
-1.2866 |
1.3266 |
-1.0976 |
| H5 |
-1.2129 |
1.7238 |
1.2879 |
|
-2.0517 |
1.2879 |
0.4828 |
| H6 |
-1.2129 |
1.7238 |
-1.2879 |
|
-2.0517 |
-1.2879 |
0.4828 |
| C7 |
-0.8357 |
0.7056 |
-1.2785 |
|
-1.0933 |
-1.2785 |
-0.0277 |
| C8 |
-0.8357 |
0.7056 |
1.2785 |
|
-1.0933 |
1.2785 |
-0.0277 |
| H9 |
0.8637 |
1.1145 |
0.0000 |
|
-0.0947 |
0.0000 |
1.4068 |
| C10 |
0.0000 |
0.4587 |
0.0000 |
|
-0.3047 |
0.0000 |
0.3428 |
| C11 |
0.5214 |
-0.9659 |
0.0000 |
|
1.0313 |
0.0000 |
-0.3757 |
| H12 |
-0.2353 |
-1.7561 |
0.0000 |
|
0.9907 |
0.0000 |
-1.4690 |
| O13 |
1.7097 |
-1.2682 |
0.0000 |
|
2.1204 |
0.0000 |
0.1878 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
H4 |
H5 |
H6 |
C7 |
C8 |
H9 |
C10 |
C11 |
H12 |
O13 |
| H1 |
| 4.3494 |
3.8264 |
1.7611 |
1.7576 |
3.7805 |
3.5073 |
1.0862 |
2.5009 |
2.1902 |
2.7633 |
3.1768 |
3.4452 |
| H2 |
4.3494 |
| 1.7611 |
3.8264 |
3.7805 |
1.7576 |
1.0862 |
3.5073 |
2.5009 |
2.1902 |
2.7633 |
3.1768 |
3.4452 |
| H3 |
3.8264 |
1.7611 |
| 2.6532 |
3.1494 |
1.7563 |
1.0883 |
2.8228 |
3.0745 |
2.1906 |
2.7665 |
2.6615 |
3.8755 |
| H4 |
1.7611 |
3.8264 |
2.6532 |
| 1.7563 |
3.1494 |
2.8228 |
1.0883 |
3.0745 |
2.1906 |
2.7665 |
2.6615 |
3.8755 |
| H5 |
1.7576 |
3.7805 |
3.1494 |
1.7563 |
| 2.5758 |
2.7866 |
1.0859 |
2.5184 |
2.1750 |
3.4498 |
3.8372 |
4.3763 |
| H6 |
3.7805 |
1.7576 |
1.7563 |
3.1494 |
2.5758 |
|
1.0859 |
2.7866 |
2.5184 |
2.1750 |
3.4498 |
3.8372 |
4.3763 |
| C7 |
3.5073 |
1.0862 |
1.0883 |
2.8228 |
2.7866 |
1.0859 |
| 2.5569 |
2.1656 |
1.5472 |
2.5040 |
2.8381 |
3.4654 |
| C8 |
1.0862 |
3.5073 |
2.8228 |
1.0883 |
1.0859 |
2.7866 |
2.5569 |
| 2.1656 |
1.5472 |
2.5040 |
2.8381 |
3.4654 |
| H9 |
2.5009 |
2.5009 |
3.0745 |
3.0745 |
2.5184 |
2.5184 |
2.1656 |
2.1656 |
|
1.0845 |
2.1084 |
3.0738 |
2.5284 |
| C10 |
2.1902 |
2.1902 |
2.1906 |
2.1906 |
2.1750 |
2.1750 |
1.5472 |
1.5472 |
1.0845 |
|
1.5170 |
2.2272 |
2.4300 |
| C11 |
2.7633 |
2.7633 |
2.7665 |
2.7665 |
3.4498 |
3.4498 |
2.5040 |
2.5040 |
2.1084 |
1.5170 |
|
1.0940 |
1.2262 |
| H12 |
3.1768 |
3.1768 |
2.6615 |
2.6615 |
3.8372 |
3.8372 |
2.8381 |
2.8381 |
3.0738 |
2.2272 |
1.0940 |
| 2.0052 |
| O13 |
3.4452 |
3.4452 |
3.8755 |
3.8755 |
4.3763 |
4.3763 |
3.4654 |
3.4654 |
2.5284 |
2.4300 |
1.2262 |
2.0052 |
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Maximum atom distance is 4.3763Å
between atoms H5 and O13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C7 |
C10 |
C8 |
111.445 |
|
C7 |
C10 |
C11 |
109.602 |
|
C8 |
C10 |
C11 |
109.602 |
|
C10 |
C11 |
O13 |
124.371 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C8 |
H4 |
108.171 |
|
H1 |
C8 |
H5 |
108.029 |
|
H1 |
C8 |
C10 |
111.342 |
|
H2 |
C7 |
H3 |
108.171 |
|
H2 |
C7 |
H6 |
108.029 |
|
H2 |
C7 |
C10 |
111.342 |
|
H3 |
C7 |
H6 |
107.762 |
|
H3 |
C7 |
C10 |
111.253 |
|
H4 |
C8 |
H5 |
107.762 |
|
H4 |
C8 |
C10 |
111.253 |
|
H5 |
C8 |
C10 |
110.150 |
|
H6 |
C7 |
C10 |
110.150 |
|
C7 |
C10 |
H9 |
109.491 |
|
C8 |
C10 |
H9 |
109.491 |
|
H9 |
C10 |
C11 |
107.109 |
|
C10 |
C11 |
H12 |
116.142 |
|
H12 |
C11 |
O13 |
119.487 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.