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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/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.3237 |
0.5955 |
2.2091 |
|
2.1836 |
0.4655 |
0.5955 |
| H2 |
0.3237 |
0.5955 |
-2.2091 |
|
-2.2254 |
0.1807 |
0.5955 |
| H3 |
-1.0416 |
1.3944 |
-1.3503 |
|
-1.2804 |
-1.1265 |
1.3944 |
| H4 |
-1.0416 |
1.3944 |
1.3503 |
|
1.4146 |
-0.9524 |
1.3944 |
| H5 |
0.6021 |
2.1232 |
1.3005 |
|
1.2590 |
0.6847 |
2.1232 |
| H6 |
0.6021 |
2.1232 |
-1.3005 |
|
-1.3366 |
0.5170 |
2.1232 |
| C7 |
0.0424 |
1.1659 |
-1.3009 |
|
-1.3009 |
-0.0415 |
1.1659 |
| C8 |
0.0424 |
1.1659 |
1.3009 |
|
1.2955 |
0.1262 |
1.1659 |
| H9 |
1.4581 |
0.0781 |
0.0000 |
|
-0.0940 |
1.4551 |
0.0781 |
| C10 |
0.3754 |
0.3403 |
0.0000 |
|
-0.0242 |
0.3746 |
0.3403 |
| C11 |
-0.4573 |
-1.0153 |
0.0000 |
|
0.0295 |
-0.4564 |
-1.0153 |
| H12 |
-1.5830 |
-0.8309 |
0.0000 |
|
0.1020 |
-1.5798 |
-0.8309 |
| O13 |
0.0424 |
-2.1767 |
0.0000 |
|
-0.0027 |
0.0423 |
-2.1767 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
H4 |
H5 |
H6 |
C7 |
C8 |
H9 |
C10 |
C11 |
H12 |
O13 |
| H1 |
| 4.4182 |
3.8951 |
1.8000 |
1.7992 |
3.8378 |
3.5672 |
1.1087 |
2.5366 |
2.2244 |
2.8434 |
3.2482 |
3.5559 |
| H2 |
4.4182 |
| 1.8000 |
3.8951 |
3.8378 |
1.7992 |
1.1087 |
3.5672 |
2.5366 |
2.2244 |
2.8434 |
3.2482 |
3.5559 |
| H3 |
3.8951 |
1.8000 |
| 2.7006 |
3.2031 |
1.7987 |
1.1089 |
2.8734 |
3.1312 |
2.2231 |
2.8234 |
2.6587 |
3.9688 |
| H4 |
1.8000 |
3.8951 |
2.7006 |
| 1.7987 |
3.2031 |
2.8734 |
1.1089 |
3.1312 |
2.2231 |
2.8234 |
2.6587 |
3.9688 |
| H5 |
1.7992 |
3.8378 |
3.2031 |
1.7987 |
| 2.6011 |
2.8280 |
1.1090 |
2.5704 |
2.2185 |
3.5587 |
3.8979 |
4.5271 |
| H6 |
3.8378 |
1.7992 |
1.7987 |
3.2031 |
2.6011 |
|
1.1090 |
2.8280 |
2.5704 |
2.2185 |
3.5587 |
3.8979 |
4.5271 |
| C7 |
3.5672 |
1.1087 |
1.1089 |
2.8734 |
2.8280 |
1.1090 |
| 2.6018 |
2.2090 |
1.5763 |
2.5884 |
2.8847 |
3.5868 |
| C8 |
1.1087 |
3.5672 |
2.8734 |
1.1089 |
1.1090 |
2.8280 |
2.6018 |
| 2.2090 |
1.5763 |
2.5884 |
2.8847 |
3.5868 |
| H9 |
2.5366 |
2.5366 |
3.1312 |
3.1312 |
2.5704 |
2.5704 |
2.2090 |
2.2090 |
|
1.1140 |
2.2055 |
3.1741 |
2.6624 |
| C10 |
2.2244 |
2.2244 |
2.2231 |
2.2231 |
2.2185 |
2.2185 |
1.5763 |
1.5763 |
1.1140 |
|
1.5909 |
2.2819 |
2.5389 |
| C11 |
2.8434 |
2.8434 |
2.8234 |
2.8234 |
3.5587 |
3.5587 |
2.5884 |
2.5884 |
2.2055 |
1.5909 |
|
1.1407 |
1.2644 |
| H12 |
3.2482 |
3.2482 |
2.6587 |
2.6587 |
3.8979 |
3.8979 |
2.8847 |
2.8847 |
3.1741 |
2.2819 |
1.1407 |
| 2.1103 |
| O13 |
3.5559 |
3.5559 |
3.9688 |
3.9688 |
4.5271 |
4.5271 |
3.5868 |
3.5868 |
2.6624 |
2.5389 |
1.2644 |
2.1103 |
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Maximum atom distance is 4.5271Å
between atoms H5 and O13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C7 |
C10 |
C8 |
111.232 |
|
C7 |
C10 |
C11 |
109.616 |
|
C8 |
C10 |
C11 |
109.616 |
|
C10 |
C11 |
O13 |
125.157 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C8 |
H4 |
108.517 |
|
H1 |
C8 |
H5 |
108.441 |
|
H1 |
C8 |
C10 |
110.669 |
|
H2 |
C7 |
H3 |
108.517 |
|
H2 |
C7 |
H6 |
108.441 |
|
H2 |
C7 |
C10 |
110.669 |
|
H3 |
C7 |
H6 |
108.386 |
|
H3 |
C7 |
C10 |
110.560 |
|
H4 |
C8 |
H5 |
108.386 |
|
H4 |
C8 |
C10 |
110.560 |
|
H5 |
C8 |
C10 |
110.199 |
|
H6 |
C7 |
C10 |
110.199 |
|
C7 |
C10 |
H9 |
109.181 |
|
C8 |
C10 |
H9 |
109.181 |
|
H9 |
C10 |
C11 |
107.950 |
|
C10 |
C11 |
H12 |
112.261 |
|
H12 |
C11 |
O13 |
122.582 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.