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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
BLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.3234 |
0.5766 |
2.1903 |
|
2.1646 |
0.4654 |
0.5766 |
| H2 |
0.3234 |
0.5766 |
-2.1903 |
|
-2.2068 |
0.1800 |
0.5766 |
| H3 |
-1.0414 |
1.3491 |
-1.3418 |
|
-1.2711 |
-1.1266 |
1.3491 |
| H4 |
-1.0414 |
1.3491 |
1.3418 |
|
1.4068 |
-0.9517 |
1.3491 |
| H5 |
0.5762 |
2.0880 |
1.2788 |
|
1.2385 |
0.6583 |
2.0880 |
| H6 |
0.5762 |
2.0880 |
-1.2788 |
|
-1.3136 |
0.4917 |
2.0880 |
| C7 |
0.0374 |
1.1276 |
-1.2812 |
|
-1.2810 |
-0.0462 |
1.1276 |
| C8 |
0.0374 |
1.1276 |
1.2812 |
|
1.2761 |
0.1208 |
1.1276 |
| H9 |
1.4371 |
0.0425 |
0.0000 |
|
-0.0936 |
1.4340 |
0.0425 |
| C10 |
0.3708 |
0.3206 |
0.0000 |
|
-0.0242 |
0.3700 |
0.3206 |
| C11 |
-0.4300 |
-0.9810 |
0.0000 |
|
0.0280 |
-0.4291 |
-0.9810 |
| H12 |
-1.5462 |
-0.8166 |
0.0000 |
|
0.1007 |
-1.5429 |
-0.8166 |
| O13 |
0.0374 |
-2.1027 |
0.0000 |
|
-0.0024 |
0.0373 |
-2.1027 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
H4 |
H5 |
H6 |
C7 |
C8 |
H9 |
C10 |
C11 |
H12 |
O13 |
| H1 |
| 4.3807 |
3.8646 |
1.7831 |
1.7830 |
3.7925 |
3.5266 |
1.1009 |
2.5146 |
2.2058 |
2.7913 |
3.1991 |
3.4725 |
| H2 |
4.3807 |
| 1.7831 |
3.8646 |
3.7925 |
1.7830 |
1.1009 |
3.5266 |
2.5146 |
2.2058 |
2.7913 |
3.1991 |
3.4725 |
| H3 |
3.8646 |
1.7831 |
| 2.6836 |
3.1670 |
1.7795 |
1.1029 |
2.8449 |
3.1065 |
2.2028 |
2.7575 |
2.5972 |
3.8573 |
| H4 |
1.7831 |
3.8646 |
2.6836 |
| 1.7795 |
3.1670 |
2.8449 |
1.1029 |
3.1065 |
2.2028 |
2.7575 |
2.5972 |
3.8573 |
| H5 |
1.7830 |
3.7925 |
3.1670 |
1.7795 |
| 2.5575 |
2.7868 |
1.1012 |
2.5613 |
2.1912 |
3.4737 |
3.8179 |
4.4145 |
| H6 |
3.7925 |
1.7830 |
1.7795 |
3.1670 |
2.5575 |
|
1.1012 |
2.7868 |
2.5613 |
2.1912 |
3.4737 |
3.8179 |
4.4145 |
| C7 |
3.5266 |
1.1009 |
1.1029 |
2.8449 |
2.7868 |
1.1012 |
| 2.5625 |
2.1859 |
1.5505 |
2.5113 |
2.8159 |
3.4751 |
| C8 |
1.1009 |
3.5266 |
2.8449 |
1.1029 |
1.1012 |
2.7868 |
2.5625 |
| 2.1859 |
1.5505 |
2.5113 |
2.8159 |
3.4751 |
| H9 |
2.5146 |
2.5146 |
3.1065 |
3.1065 |
2.5613 |
2.5613 |
2.1859 |
2.1859 |
|
1.1019 |
2.1292 |
3.1045 |
2.5615 |
| C10 |
2.2058 |
2.2058 |
2.2028 |
2.2028 |
2.1912 |
2.1912 |
1.5505 |
1.5505 |
1.1019 |
|
1.5282 |
2.2289 |
2.4461 |
| C11 |
2.7913 |
2.7913 |
2.7575 |
2.7575 |
3.4737 |
3.4737 |
2.5113 |
2.5113 |
2.1292 |
1.5282 |
|
1.1282 |
1.2152 |
| H12 |
3.1991 |
3.1991 |
2.5972 |
2.5972 |
3.8179 |
3.8179 |
2.8159 |
2.8159 |
3.1045 |
2.2289 |
1.1282 |
| 2.0401 |
| O13 |
3.4725 |
3.4725 |
3.8573 |
3.8573 |
4.4145 |
4.4145 |
3.4751 |
3.4751 |
2.5615 |
2.4461 |
1.2152 |
2.0401 |
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Maximum atom distance is 4.4145Å
between atoms H5 and O13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C7 |
C10 |
C8 |
111.449 |
|
C7 |
C10 |
C11 |
109.307 |
|
C8 |
C10 |
C11 |
109.307 |
|
C10 |
C11 |
O13 |
125.776 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C8 |
H4 |
108.015 |
|
H1 |
C8 |
H5 |
108.134 |
|
H1 |
C8 |
C10 |
111.469 |
|
H2 |
C7 |
H3 |
108.015 |
|
H2 |
C7 |
H6 |
108.134 |
|
H2 |
C7 |
C10 |
111.469 |
|
H3 |
C7 |
H6 |
107.673 |
|
H3 |
C7 |
C10 |
111.114 |
|
H4 |
C8 |
H5 |
107.673 |
|
H4 |
C8 |
C10 |
111.114 |
|
H5 |
C8 |
C10 |
110.296 |
|
H6 |
C7 |
C10 |
110.296 |
|
C7 |
C10 |
H9 |
109.841 |
|
C8 |
C10 |
H9 |
109.841 |
|
H9 |
C10 |
C11 |
106.987 |
|
C10 |
C11 |
H12 |
113.220 |
|
H12 |
C11 |
O13 |
121.004 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.