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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
CCD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.4797 |
-0.5534 |
0.0000 |
|
-0.8221 |
-1.3491 |
0.0000 |
| C2 |
-0.2769 |
-0.7590 |
0.0000 |
|
-0.7975 |
-0.1291 |
0.0000 |
| C3 |
0.2981 |
-2.1584 |
0.0000 |
|
-2.0637 |
0.6992 |
0.0000 |
| C4 |
0.6998 |
0.3726 |
0.0000 |
|
0.4977 |
0.6171 |
0.0000 |
| C5 |
0.2981 |
1.6298 |
0.7453 |
|
1.6568 |
-0.0140 |
0.7453 |
| C6 |
0.2981 |
1.6298 |
-0.7453 |
|
1.6568 |
-0.0140 |
-0.7453 |
| H7 |
-0.5139 |
-2.8895 |
0.0000 |
|
-2.9346 |
0.0393 |
0.0000 |
| H8 |
0.9313 |
-2.3053 |
-0.8844 |
|
-2.0888 |
1.3486 |
-0.8844 |
| H9 |
0.9313 |
-2.3053 |
0.8844 |
|
-2.0888 |
1.3486 |
0.8844 |
| H10 |
1.7545 |
0.1050 |
0.0000 |
|
0.4334 |
1.7034 |
0.0000 |
| H11 |
-0.6649 |
1.5952 |
1.2471 |
|
1.4415 |
-0.9534 |
1.2471 |
| H12 |
1.0804 |
2.1715 |
1.2706 |
|
2.3361 |
0.6523 |
1.2706 |
| H13 |
-0.6649 |
1.5952 |
-1.2471 |
|
1.4415 |
-0.9534 |
-1.2471 |
| H14 |
1.0804 |
2.1715 |
-1.2706 |
|
2.3361 |
0.6523 |
-1.2706 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| O1 |
|
1.2203 |
2.3952 |
2.3681 |
2.9125 |
2.9125 |
2.5278 |
3.1087 |
3.1087 |
3.3006 |
2.6145 |
3.9490 |
2.6145 |
3.9490 |
| C2 |
1.2203 |
|
1.5130 |
1.4948 |
2.5676 |
2.5676 |
2.1436 |
2.1524 |
2.1524 |
2.2075 |
2.6922 |
3.4705 |
2.6922 |
3.4705 |
| C3 |
2.3952 |
1.5130 |
| 2.5627 |
3.8608 |
3.8608 |
1.0926 |
1.0975 |
1.0975 |
2.6914 |
4.0709 |
4.5798 |
4.0709 |
4.5798 |
| C4 |
2.3681 |
1.4948 |
2.5627 |
|
1.5157 |
1.5157 |
3.4805 |
2.8297 |
2.8297 |
1.0881 |
2.2164 |
2.2350 |
2.2164 |
2.2350 |
| C5 |
2.9125 |
2.5676 |
3.8608 |
1.5157 |
|
1.4906 |
4.6517 |
4.3060 |
3.9882 |
2.2364 |
1.0865 |
1.0869 |
2.2132 |
2.2292 |
| C6 |
2.9125 |
2.5676 |
3.8608 |
1.5157 |
1.4906 |
| 4.6517 |
3.9882 |
4.3060 |
2.2364 |
2.2132 |
2.2292 |
1.0865 |
1.0869 |
| H7 |
2.5278 |
2.1436 |
1.0926 |
3.4805 |
4.6517 |
4.6517 |
| 1.7921 |
1.7921 |
3.7566 |
4.6573 |
5.4562 |
4.6573 |
5.4562 |
| H8 |
3.1087 |
2.1524 |
1.0975 |
2.8297 |
4.3060 |
3.9882 |
1.7921 |
| 1.7688 |
2.6962 |
4.7228 |
4.9708 |
4.2301 |
4.4960 |
| H9 |
3.1087 |
2.1524 |
1.0975 |
2.8297 |
3.9882 |
4.3060 |
1.7921 |
1.7688 |
| 2.6962 |
4.2301 |
4.4960 |
4.7228 |
4.9708 |
| H10 |
3.3006 |
2.2075 |
2.6914 |
1.0881 |
2.2364 |
2.2364 |
3.7566 |
2.6962 |
2.6962 |
| 3.1032 |
2.5178 |
3.1032 |
2.5178 |
| H11 |
2.6145 |
2.6922 |
4.0709 |
2.2164 |
1.0865 |
2.2132 |
4.6573 |
4.7228 |
4.2301 |
3.1032 |
| 1.8382 |
2.4941 |
3.1172 |
| H12 |
3.9490 |
3.4705 |
4.5798 |
2.2350 |
1.0869 |
2.2292 |
5.4562 |
4.9708 |
4.4960 |
2.5178 |
1.8382 |
| 3.1172 |
2.5412 |
| H13 |
2.6145 |
2.6922 |
4.0709 |
2.2164 |
2.2132 |
1.0865 |
4.6573 |
4.2301 |
4.7228 |
3.1032 |
2.4941 |
3.1172 |
| 1.8382 |
| H14 |
3.9490 |
3.4705 |
4.5798 |
2.2350 |
2.2292 |
1.0869 |
5.4562 |
4.4960 |
4.9708 |
2.5178 |
3.1172 |
2.5412 |
1.8382 |
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Maximum atom distance is 5.4562Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
122.035 |
|
O1 |
C2 |
C4 |
121.101 |
|
C2 |
C4 |
C5 |
117.050 |
|
C2 |
C4 |
C6 |
117.050 |
|
C3 |
C2 |
C4 |
116.864 |
|
C4 |
C5 |
C6 |
60.545 |
|
C4 |
C6 |
C5 |
60.545 |
|
C5 |
C4 |
C6 |
58.909 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
109.660 |
|
C2 |
C3 |
H8 |
110.064 |
|
C2 |
C3 |
H9 |
110.064 |
|
C2 |
C4 |
H10 |
116.558 |
|
C4 |
C5 |
H11 |
115.820 |
|
C4 |
C5 |
H12 |
117.409 |
|
C4 |
C6 |
H13 |
115.820 |
|
C4 |
C6 |
H14 |
117.409 |
|
C5 |
C4 |
H10 |
117.444 |
|
C5 |
C6 |
H13 |
117.504 |
|
C5 |
C6 |
H14 |
118.900 |
|
C6 |
C4 |
H10 |
117.444 |
|
C6 |
C5 |
H11 |
117.504 |
|
C6 |
C5 |
H12 |
118.900 |
|
H7 |
C3 |
H8 |
109.825 |
|
H7 |
C3 |
H9 |
109.825 |
|
H8 |
C3 |
H9 |
107.374 |
|
H11 |
C5 |
H12 |
115.510 |
|
H13 |
C6 |
H14 |
115.510 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.