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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
TPSSh/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.3161 |
0.5691 |
2.1738 |
|
2.1485 |
0.4572 |
0.5691 |
| H2 |
0.3161 |
0.5691 |
-2.1738 |
|
-2.1898 |
0.1736 |
0.5691 |
| H3 |
-1.0342 |
1.3442 |
-1.3237 |
|
-1.2534 |
-1.1184 |
1.3442 |
| H4 |
-1.0342 |
1.3442 |
1.3237 |
|
1.3883 |
-0.9457 |
1.3442 |
| H5 |
0.5786 |
2.0710 |
1.2674 |
|
1.2269 |
0.6600 |
2.0710 |
| H6 |
0.5786 |
2.0710 |
-1.2674 |
|
-1.3024 |
0.4947 |
2.0710 |
| C7 |
0.0376 |
1.1193 |
-1.2697 |
|
-1.2695 |
-0.0453 |
1.1193 |
| C8 |
0.0376 |
1.1193 |
1.2697 |
|
1.2646 |
0.1204 |
1.1193 |
| H9 |
1.4282 |
0.0368 |
0.0000 |
|
-0.0932 |
1.4251 |
0.0368 |
| C10 |
0.3696 |
0.3160 |
0.0000 |
|
-0.0241 |
0.3688 |
0.3160 |
| C11 |
-0.4303 |
-0.9717 |
0.0000 |
|
0.0281 |
-0.4294 |
-0.9717 |
| H12 |
-1.5370 |
-0.8167 |
0.0000 |
|
0.1003 |
-1.5337 |
-0.8167 |
| O13 |
0.0376 |
-2.0857 |
0.0000 |
|
-0.0025 |
0.0375 |
-2.0857 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
H4 |
H5 |
H6 |
C7 |
C8 |
H9 |
C10 |
C11 |
H12 |
O13 |
| H1 |
| 4.3475 |
3.8283 |
1.7739 |
1.7737 |
3.7638 |
3.4982 |
1.0943 |
2.4991 |
2.1891 |
2.7670 |
3.1749 |
3.4425 |
| H2 |
4.3475 |
| 1.7739 |
3.8283 |
3.7638 |
1.7737 |
1.0943 |
3.4982 |
2.4991 |
2.1891 |
2.7670 |
3.1749 |
3.4425 |
| H3 |
3.8283 |
1.7739 |
| 2.6473 |
3.1373 |
1.7699 |
1.0965 |
2.8152 |
3.0862 |
2.1863 |
2.7350 |
2.5834 |
3.8294 |
| H4 |
1.7739 |
3.8283 |
2.6473 |
| 1.7699 |
3.1373 |
2.8152 |
1.0965 |
3.0862 |
2.1863 |
2.7350 |
2.5834 |
3.8294 |
| H5 |
1.7737 |
3.7638 |
3.1373 |
1.7699 |
| 2.5347 |
2.7632 |
1.0948 |
2.5429 |
2.1749 |
3.4470 |
3.7975 |
4.3791 |
| H6 |
3.7638 |
1.7737 |
1.7699 |
3.1373 |
2.5347 |
|
1.0948 |
2.7632 |
2.5429 |
2.1749 |
3.4470 |
3.7975 |
4.3791 |
| C7 |
3.4982 |
1.0943 |
1.0965 |
2.8152 |
2.7632 |
1.0948 |
| 2.5394 |
2.1720 |
1.5387 |
2.4906 |
2.7999 |
3.4473 |
| C8 |
1.0943 |
3.4982 |
2.8152 |
1.0965 |
1.0948 |
2.7632 |
2.5394 |
| 2.1720 |
1.5387 |
2.4906 |
2.7999 |
3.4473 |
| H9 |
2.4991 |
2.4991 |
3.0862 |
3.0862 |
2.5429 |
2.5429 |
2.1720 |
2.1720 |
|
1.0948 |
2.1144 |
3.0856 |
2.5374 |
| C10 |
2.1891 |
2.1891 |
2.1863 |
2.1863 |
2.1749 |
2.1749 |
1.5387 |
1.5387 |
1.0948 |
|
1.5158 |
2.2176 |
2.4244 |
| C11 |
2.7670 |
2.7670 |
2.7350 |
2.7350 |
3.4470 |
3.4470 |
2.4906 |
2.4906 |
2.1144 |
1.5158 |
|
1.1175 |
1.2082 |
| H12 |
3.1749 |
3.1749 |
2.5834 |
2.5834 |
3.7975 |
3.7975 |
2.7999 |
2.7999 |
3.0856 |
2.2176 |
1.1175 |
| 2.0223 |
| O13 |
3.4425 |
3.4425 |
3.8294 |
3.8294 |
4.3791 |
4.3791 |
3.4473 |
3.4473 |
2.5374 |
2.4244 |
1.2082 |
2.0223 |
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Maximum atom distance is 4.3791Å
between atoms H5 and O13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C7 |
C10 |
C8 |
111.213 |
|
C7 |
C10 |
C11 |
109.247 |
|
C8 |
C10 |
C11 |
109.247 |
|
C10 |
C11 |
O13 |
125.370 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C8 |
H4 |
108.134 |
|
H1 |
C8 |
H5 |
108.245 |
|
H1 |
C8 |
C10 |
111.369 |
|
H2 |
C7 |
H3 |
108.134 |
|
H2 |
C7 |
H6 |
108.245 |
|
H2 |
C7 |
C10 |
111.369 |
|
H3 |
C7 |
H6 |
107.745 |
|
H3 |
C7 |
C10 |
111.011 |
|
H4 |
C8 |
H5 |
107.745 |
|
H4 |
C8 |
C10 |
111.011 |
|
H5 |
C8 |
C10 |
110.212 |
|
H6 |
C7 |
C10 |
110.212 |
|
C7 |
C10 |
H9 |
109.982 |
|
C8 |
C10 |
H9 |
109.982 |
|
H9 |
C10 |
C11 |
107.073 |
|
C10 |
C11 |
H12 |
113.874 |
|
H12 |
C11 |
O13 |
120.756 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.