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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
G2
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
-0.2232 |
0.5936 |
2.1660 |
| H2 |
-0.2232 |
0.5936 |
-2.1660 |
| H3 |
-1.6973 |
0.1116 |
-1.3062 |
| H4 |
-1.6973 |
0.1116 |
1.3062 |
| H5 |
-1.1648 |
1.7977 |
1.2702 |
| H6 |
-1.1648 |
1.7977 |
-1.2702 |
| C7 |
-0.8168 |
0.7611 |
-1.2631 |
| C8 |
-0.8168 |
0.7611 |
1.2631 |
| H9 |
0.9103 |
1.0919 |
0.0000 |
| C10 |
0.0000 |
0.4835 |
0.0000 |
| C11 |
0.4401 |
-0.9568 |
0.0000 |
| H12 |
-0.3948 |
-1.6932 |
0.0000 |
| O13 |
1.6020 |
-1.3373 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
H4 |
H5 |
H6 |
C7 |
C8 |
H9 |
C10 |
C11 |
H12 |
O13 |
| H1 |
| 4.3320 |
3.8028 |
1.7733 |
1.7716 |
3.7608 |
3.4841 |
1.0934 |
2.4949 |
2.1803 |
2.7450 |
3.1544 |
3.4280 |
| H2 |
4.3320 |
| 1.7733 |
3.8028 |
3.7608 |
1.7716 |
1.0934 |
3.4841 |
2.4949 |
2.1803 |
2.7450 |
3.1544 |
3.4280 |
| H3 |
3.8028 |
1.7733 |
| 2.6124 |
3.1247 |
1.7685 |
1.0950 |
2.7925 |
3.0768 |
2.1738 |
2.7232 |
2.5807 |
3.8329 |
| H4 |
1.7733 |
3.8028 |
2.6124 |
| 1.7685 |
3.1247 |
2.7925 |
1.0950 |
3.0768 |
2.1738 |
2.7232 |
2.5807 |
3.8329 |
| H5 |
1.7716 |
3.7608 |
3.1247 |
1.7685 |
| 2.5404 |
2.7591 |
1.0934 |
2.5333 |
2.1673 |
3.4316 |
3.7937 |
4.3699 |
| H6 |
3.7608 |
1.7716 |
1.7685 |
3.1247 |
2.5404 |
|
1.0934 |
2.7591 |
2.5333 |
2.1673 |
3.4316 |
3.7937 |
4.3699 |
| C7 |
3.4841 |
1.0934 |
1.0950 |
2.7925 |
2.7591 |
1.0934 |
| 2.5261 |
2.1651 |
1.5295 |
2.4751 |
2.7923 |
3.4422 |
| C8 |
1.0934 |
3.4841 |
2.7925 |
1.0950 |
1.0934 |
2.7591 |
2.5261 |
| 2.1651 |
1.5295 |
2.4751 |
2.7923 |
3.4422 |
| H9 |
2.4949 |
2.4949 |
3.0768 |
3.0768 |
2.5333 |
2.5333 |
2.1651 |
2.1651 |
|
1.0949 |
2.1019 |
3.0757 |
2.5257 |
| C10 |
2.1803 |
2.1803 |
2.1738 |
2.1738 |
2.1673 |
2.1673 |
1.5295 |
1.5295 |
1.0949 |
|
1.5060 |
2.2122 |
2.4252 |
| C11 |
2.7450 |
2.7450 |
2.7232 |
2.7232 |
3.4316 |
3.4316 |
2.4751 |
2.4751 |
2.1019 |
1.5060 |
|
1.1133 |
1.2226 |
| H12 |
3.1544 |
3.1544 |
2.5807 |
2.5807 |
3.7937 |
3.7937 |
2.7923 |
2.7923 |
3.0757 |
2.2122 |
1.1133 |
| 2.0283 |
| O13 |
3.4280 |
3.4280 |
3.8329 |
3.8329 |
4.3699 |
4.3699 |
3.4422 |
3.4422 |
2.5257 |
2.4252 |
1.2226 |
2.0283 |
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Maximum atom distance is 4.3699Å
between atoms H5 and O13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.