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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
mPW1PW91/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.3065 |
0.5685 |
2.1736 |
|
1.3091 |
-1.7620 |
0.5685 |
| H2 |
0.3065 |
0.5685 |
-2.1736 |
|
-1.7453 |
1.3313 |
0.5685 |
| H3 |
-1.0268 |
1.3654 |
-1.3178 |
|
-0.1953 |
1.6591 |
1.3654 |
| H4 |
-1.0268 |
1.3654 |
1.3178 |
|
1.6565 |
-0.2162 |
1.3654 |
| H5 |
0.5984 |
2.0621 |
1.2678 |
|
0.4650 |
-1.3226 |
2.0621 |
| H6 |
0.5984 |
2.0621 |
-1.2678 |
|
-1.3166 |
0.4817 |
2.0621 |
| C7 |
0.0403 |
1.1215 |
-1.2686 |
|
-0.9200 |
0.8744 |
1.1215 |
| C8 |
0.0403 |
1.1215 |
1.2686 |
|
0.8627 |
-0.9310 |
1.1215 |
| H9 |
1.4210 |
0.0318 |
0.0000 |
|
-1.0111 |
-0.9984 |
0.0318 |
| C10 |
0.3628 |
0.3142 |
0.0000 |
|
-0.2581 |
-0.2549 |
0.3142 |
| C11 |
-0.4373 |
-0.9618 |
0.0000 |
|
0.3112 |
0.3073 |
-0.9618 |
| H12 |
-1.5358 |
-0.8183 |
0.0000 |
|
1.0928 |
1.0791 |
-0.8183 |
| O13 |
0.0403 |
-2.0972 |
0.0000 |
|
-0.0287 |
-0.0283 |
-2.0972 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
H4 |
H5 |
H6 |
C7 |
C8 |
H9 |
C10 |
C11 |
H12 |
O13 |
| H1 |
| 4.3471 |
3.8213 |
1.7735 |
1.7710 |
3.7629 |
3.4965 |
1.0934 |
2.5009 |
2.1891 |
2.7603 |
3.1689 |
3.4497 |
| H2 |
4.3471 |
| 1.7735 |
3.8213 |
3.7629 |
1.7710 |
1.0934 |
3.4965 |
2.5009 |
2.1891 |
2.7603 |
3.1689 |
3.4497 |
| H3 |
3.8213 |
1.7735 |
| 2.6356 |
3.1324 |
1.7689 |
1.0957 |
2.8085 |
3.0833 |
2.1846 |
2.7387 |
2.6009 |
3.8555 |
| H4 |
1.7735 |
3.8213 |
2.6356 |
| 1.7689 |
3.1324 |
2.8085 |
1.0957 |
3.0833 |
2.1846 |
2.7387 |
2.6009 |
3.8555 |
| H5 |
1.7710 |
3.7629 |
3.1324 |
1.7689 |
| 2.5357 |
2.7622 |
1.0937 |
2.5310 |
2.1721 |
3.4386 |
3.8025 |
4.3838 |
| H6 |
3.7629 |
1.7710 |
1.7689 |
3.1324 |
2.5357 |
|
1.0937 |
2.7622 |
2.5310 |
2.1721 |
3.4386 |
3.8025 |
4.3838 |
| C7 |
3.4965 |
1.0934 |
1.0957 |
2.8085 |
2.7622 |
1.0937 |
| 2.5373 |
2.1686 |
1.5379 |
2.4855 |
2.8029 |
3.4596 |
| C8 |
1.0934 |
3.4965 |
2.8085 |
1.0957 |
1.0937 |
2.7622 |
2.5373 |
| 2.1686 |
1.5379 |
2.4855 |
2.8029 |
3.4596 |
| H9 |
2.5009 |
2.5009 |
3.0833 |
3.0833 |
2.5310 |
2.5310 |
2.1686 |
2.1686 |
|
1.0952 |
2.1073 |
3.0766 |
2.5375 |
| C10 |
2.1891 |
2.1891 |
2.1846 |
2.1846 |
2.1721 |
2.1721 |
1.5379 |
1.5379 |
1.0952 |
|
1.5061 |
2.2107 |
2.4328 |
| C11 |
2.7603 |
2.7603 |
2.7387 |
2.7387 |
3.4386 |
3.4386 |
2.4855 |
2.4855 |
2.1073 |
1.5061 |
|
1.1078 |
1.2317 |
| H12 |
3.1689 |
3.1689 |
2.6009 |
2.6009 |
3.8025 |
3.8025 |
2.8029 |
2.8029 |
3.0766 |
2.2107 |
1.1078 |
| 2.0297 |
| O13 |
3.4497 |
3.4497 |
3.8555 |
3.8555 |
4.3838 |
4.3838 |
3.4596 |
3.4596 |
2.5375 |
2.4328 |
1.2317 |
2.0297 |
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Maximum atom distance is 4.3838Å
between atoms H5 and O13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C7 |
C10 |
C8 |
111.157 |
|
C7 |
C10 |
C11 |
109.473 |
|
C8 |
C10 |
C11 |
109.473 |
|
C10 |
C11 |
O13 |
125.094 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C8 |
H4 |
108.213 |
|
H1 |
C8 |
H5 |
108.141 |
|
H1 |
C8 |
C10 |
111.478 |
|
H2 |
C7 |
H3 |
108.213 |
|
H2 |
C7 |
H6 |
108.141 |
|
H2 |
C7 |
C10 |
111.478 |
|
H3 |
C7 |
H6 |
107.789 |
|
H3 |
C7 |
C10 |
110.981 |
|
H4 |
C8 |
H5 |
107.789 |
|
H4 |
C8 |
C10 |
110.981 |
|
H5 |
C8 |
C10 |
110.113 |
|
H6 |
C7 |
C10 |
110.113 |
|
C7 |
C10 |
H9 |
109.749 |
|
C8 |
C10 |
H9 |
109.749 |
|
H9 |
C10 |
C11 |
107.150 |
|
C10 |
C11 |
H12 |
114.646 |
|
H12 |
C11 |
O13 |
120.260 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.