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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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Geometry for C5H8O (Methyl cyclopropyl ketone)
1A' CS
1910171554
InChI=1S/C5H8O/c1-4(6)5-2-3-5/h5H,2-3H2,1H3 INChIKey=HVCFCNAITDHQFX-UHFFFAOYSA-N
B3LYP/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.4900 |
-0.5721 |
0.0000 |
|
-0.2808 |
-1.5711 |
0.0000 |
| C2 |
-0.2811 |
-0.7628 |
0.0000 |
|
-0.6961 |
-0.4200 |
0.0000 |
| C3 |
0.3031 |
-2.1616 |
0.0000 |
|
-2.1800 |
-0.1101 |
0.0000 |
| C4 |
0.6918 |
0.3710 |
0.0000 |
|
0.2338 |
0.7494 |
0.0000 |
| C5 |
0.3031 |
1.6449 |
0.7452 |
|
1.5582 |
0.6079 |
0.7452 |
| C6 |
0.3031 |
1.6449 |
-0.7452 |
|
1.5582 |
0.6079 |
-0.7452 |
| H7 |
-0.4978 |
-2.9024 |
0.0000 |
|
-2.7564 |
-1.0363 |
0.0000 |
| H8 |
0.9403 |
-2.3048 |
-0.8812 |
|
-2.4408 |
0.4887 |
-0.8812 |
| H9 |
0.9403 |
-2.3048 |
0.8812 |
|
-2.4408 |
0.4887 |
0.8812 |
| H10 |
1.7435 |
0.0987 |
0.0000 |
|
-0.2319 |
1.7308 |
0.0000 |
| H11 |
-0.6595 |
1.6200 |
1.2462 |
|
1.7153 |
-0.3422 |
1.2462 |
| H12 |
1.0964 |
2.1661 |
1.2722 |
|
1.9204 |
1.4853 |
1.2722 |
| H13 |
-0.6595 |
1.6200 |
-1.2462 |
|
1.7153 |
-0.3422 |
-1.2462 |
| H14 |
1.0964 |
2.1661 |
-1.2722 |
|
1.9204 |
1.4853 |
-1.2722 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| O1 |
|
1.2238 |
2.3962 |
2.3769 |
2.9471 |
2.9471 |
2.5327 |
3.1121 |
3.1121 |
3.3023 |
2.6548 |
3.9756 |
2.6548 |
3.9756 |
| C2 |
1.2238 |
|
1.5159 |
1.4940 |
2.5872 |
2.5872 |
2.1505 |
2.1556 |
2.1556 |
2.2003 |
2.7155 |
3.4777 |
2.7155 |
3.4777 |
| C3 |
2.3962 |
1.5159 |
| 2.5622 |
3.8787 |
3.8787 |
1.0910 |
1.0969 |
1.0969 |
2.6803 |
4.0964 |
4.5801 |
4.0964 |
4.5801 |
| C4 |
2.3769 |
1.4940 |
2.5622 |
|
1.5262 |
1.5262 |
3.4828 |
2.8281 |
2.8281 |
1.0863 |
2.2225 |
2.2371 |
2.2225 |
2.2371 |
| C5 |
2.9471 |
2.5872 |
3.8787 |
1.5262 |
|
1.4904 |
4.6770 |
4.3188 |
4.0031 |
2.2407 |
1.0855 |
1.0857 |
2.2121 |
2.2295 |
| C6 |
2.9471 |
2.5872 |
3.8787 |
1.5262 |
1.4904 |
| 4.6770 |
4.0031 |
4.3188 |
2.2407 |
2.2121 |
2.2295 |
1.0855 |
1.0857 |
| H7 |
2.5327 |
2.1505 |
1.0910 |
3.4828 |
4.6770 |
4.6770 |
| 1.7894 |
1.7894 |
3.7457 |
4.6937 |
5.4635 |
4.6937 |
5.4635 |
| H8 |
3.1121 |
2.1556 |
1.0969 |
2.8281 |
4.3188 |
4.0031 |
1.7894 |
| 1.7625 |
2.6831 |
4.7423 |
4.9650 |
4.2540 |
4.4907 |
| H9 |
3.1121 |
2.1556 |
1.0969 |
2.8281 |
4.0031 |
4.3188 |
1.7894 |
1.7625 |
| 2.6831 |
4.2540 |
4.4907 |
4.7423 |
4.9650 |
| H10 |
3.3023 |
2.2003 |
2.6803 |
1.0863 |
2.2407 |
2.2407 |
3.7457 |
2.6831 |
2.6831 |
| 3.1051 |
2.5122 |
3.1051 |
2.5122 |
| H11 |
2.6548 |
2.7155 |
4.0964 |
2.2225 |
1.0855 |
2.2121 |
4.6937 |
4.7423 |
4.2540 |
3.1051 |
| 1.8391 |
2.4925 |
3.1183 |
| H12 |
3.9756 |
3.4777 |
4.5801 |
2.2371 |
1.0857 |
2.2295 |
5.4635 |
4.9650 |
4.4907 |
2.5122 |
1.8391 |
| 3.1183 |
2.5444 |
| H13 |
2.6548 |
2.7155 |
4.0964 |
2.2225 |
2.2121 |
1.0855 |
4.6937 |
4.2540 |
4.7423 |
3.1051 |
2.4925 |
3.1183 |
| 1.8391 |
| H14 |
3.9756 |
3.4777 |
4.5801 |
2.2371 |
2.2295 |
1.0857 |
5.4635 |
4.4907 |
4.9650 |
2.5122 |
3.1183 |
2.5444 |
1.8391 |
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Maximum atom distance is 5.4635Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.633 |
|
O1 |
C2 |
C4 |
121.670 |
|
C2 |
C4 |
C5 |
117.875 |
|
C2 |
C4 |
C6 |
117.875 |
|
C3 |
C2 |
C4 |
116.697 |
|
C4 |
C5 |
C6 |
60.772 |
|
C4 |
C6 |
C5 |
60.772 |
|
C5 |
C4 |
C6 |
58.455 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
110.096 |
|
C2 |
C3 |
H8 |
110.144 |
|
C2 |
C3 |
H9 |
110.144 |
|
C2 |
C4 |
H10 |
116.122 |
|
C4 |
C5 |
H11 |
115.601 |
|
C4 |
C5 |
H12 |
116.849 |
|
C4 |
C6 |
H13 |
115.601 |
|
C4 |
C6 |
H14 |
116.849 |
|
C5 |
C4 |
H10 |
117.114 |
|
C5 |
C6 |
H13 |
117.488 |
|
C5 |
C6 |
H14 |
119.038 |
|
C6 |
C4 |
H10 |
117.114 |
|
C6 |
C5 |
H11 |
117.488 |
|
C6 |
C5 |
H12 |
119.038 |
|
H7 |
C3 |
H8 |
109.746 |
|
H7 |
C3 |
H9 |
109.746 |
|
H8 |
C3 |
H9 |
106.911 |
|
H11 |
C5 |
H12 |
115.783 |
|
H13 |
C6 |
H14 |
115.783 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.