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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
B1B95/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.4661 |
-0.5383 |
0.0000 |
|
-0.8007 |
-1.3410 |
0.0000 |
| C2 |
-0.2712 |
-0.7527 |
0.0000 |
|
-0.7899 |
-0.1270 |
0.0000 |
| C3 |
0.2903 |
-2.1481 |
0.0000 |
|
-2.0571 |
0.6833 |
0.0000 |
| C4 |
0.7085 |
0.3673 |
0.0000 |
|
0.4922 |
0.6281 |
0.0000 |
| C5 |
0.2903 |
1.6193 |
0.7408 |
|
1.6450 |
-0.0148 |
0.7408 |
| C6 |
0.2903 |
1.6193 |
-0.7408 |
|
1.6450 |
-0.0148 |
-0.7408 |
| H7 |
-0.5222 |
-2.8803 |
0.0000 |
|
-2.9272 |
0.0205 |
0.0000 |
| H8 |
0.9286 |
-2.2969 |
-0.8827 |
|
-2.0850 |
1.3381 |
-0.8827 |
| H9 |
0.9286 |
-2.2969 |
0.8827 |
|
-2.0850 |
1.3381 |
0.8827 |
| H10 |
1.7651 |
0.1043 |
0.0000 |
|
0.4296 |
1.7152 |
0.0000 |
| H11 |
-0.6781 |
1.5560 |
1.2356 |
|
1.4034 |
-0.9546 |
1.2356 |
| H12 |
1.0683 |
2.1671 |
1.2695 |
|
2.3275 |
0.6483 |
1.2695 |
| H13 |
-0.6781 |
1.5560 |
-1.2356 |
|
1.4034 |
-0.9546 |
-1.2356 |
| H14 |
1.0683 |
2.1671 |
-1.2695 |
|
2.3275 |
0.6483 |
-1.2695 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| O1 |
|
1.2140 |
2.3825 |
2.3556 |
2.8791 |
2.8791 |
2.5250 |
3.0994 |
3.0994 |
3.2945 |
2.5562 |
3.9185 |
2.5562 |
3.9185 |
| C2 |
1.2140 |
|
1.5041 |
1.4880 |
2.5476 |
2.5476 |
2.1424 |
2.1454 |
2.1454 |
2.2092 |
2.6500 |
3.4541 |
2.6500 |
3.4541 |
| C3 |
2.3825 |
1.5041 |
| 2.5499 |
3.8395 |
3.8395 |
1.0937 |
1.0994 |
1.0994 |
2.6923 |
4.0230 |
4.5648 |
4.0230 |
4.5648 |
| C4 |
2.3556 |
1.4880 |
2.5499 |
|
1.5136 |
1.5136 |
3.4730 |
2.8152 |
2.8152 |
1.0889 |
2.2050 |
2.2317 |
2.2050 |
2.2317 |
| C5 |
2.8791 |
2.5476 |
3.8395 |
1.5136 |
|
1.4815 |
4.6319 |
4.2871 |
3.9704 |
2.2403 |
1.0893 |
1.0886 |
2.2017 |
2.2241 |
| C6 |
2.8791 |
2.5476 |
3.8395 |
1.5136 |
1.4815 |
| 4.6319 |
3.9704 |
4.2871 |
2.2403 |
2.2017 |
2.2241 |
1.0893 |
1.0886 |
| H7 |
2.5250 |
2.1424 |
1.0937 |
3.4730 |
4.6319 |
4.6319 |
| 1.7957 |
1.7957 |
3.7603 |
4.6078 |
5.4422 |
4.6078 |
5.4422 |
| H8 |
3.0994 |
2.1454 |
1.0994 |
2.8152 |
4.2871 |
3.9704 |
1.7957 |
| 1.7653 |
2.6915 |
4.6811 |
4.9576 |
4.1893 |
4.4828 |
| H9 |
3.0994 |
2.1454 |
1.0994 |
2.8152 |
3.9704 |
4.2871 |
1.7957 |
1.7653 |
| 2.6915 |
4.1893 |
4.4828 |
4.6811 |
4.9576 |
| H10 |
3.2945 |
2.2092 |
2.6923 |
1.0889 |
2.2403 |
2.2403 |
3.7603 |
2.6915 |
2.6915 |
| 3.0989 |
2.5203 |
3.0989 |
2.5203 |
| H11 |
2.5562 |
2.6500 |
4.0230 |
2.2050 |
1.0893 |
2.2017 |
4.6078 |
4.6811 |
4.1893 |
3.0989 |
| 1.8505 |
2.4712 |
3.1143 |
| H12 |
3.9185 |
3.4541 |
4.5648 |
2.2317 |
1.0886 |
2.2241 |
5.4422 |
4.9576 |
4.4828 |
2.5203 |
1.8505 |
| 3.1143 |
2.5390 |
| H13 |
2.5562 |
2.6500 |
4.0230 |
2.2050 |
2.2017 |
1.0893 |
4.6078 |
4.1893 |
4.6811 |
3.0989 |
2.4712 |
3.1143 |
| 1.8505 |
| H14 |
3.9185 |
3.4541 |
4.5648 |
2.2317 |
2.2241 |
1.0886 |
5.4422 |
4.4828 |
4.9576 |
2.5203 |
3.1143 |
2.5390 |
1.8505 |
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Maximum atom distance is 5.4422Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
122.085 |
|
O1 |
C2 |
C4 |
121.006 |
|
C2 |
C4 |
C5 |
116.148 |
|
C2 |
C4 |
C6 |
116.148 |
|
C3 |
C2 |
C4 |
116.909 |
|
C4 |
C5 |
C6 |
60.699 |
|
C4 |
C6 |
C5 |
60.699 |
|
C5 |
C4 |
C6 |
58.601 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
110.107 |
|
C2 |
C3 |
H8 |
110.013 |
|
C2 |
C3 |
H9 |
110.013 |
|
C2 |
C4 |
H10 |
117.198 |
|
C4 |
C5 |
H11 |
114.827 |
|
C4 |
C5 |
H12 |
117.158 |
|
C4 |
C6 |
H13 |
114.827 |
|
C4 |
C6 |
H14 |
117.158 |
|
C5 |
C4 |
H10 |
117.898 |
|
C5 |
C6 |
H13 |
117.018 |
|
C5 |
C6 |
H14 |
119.059 |
|
C6 |
C4 |
H10 |
117.898 |
|
C6 |
C5 |
H11 |
117.018 |
|
C6 |
C5 |
H12 |
119.059 |
|
H7 |
C3 |
H8 |
109.924 |
|
H7 |
C3 |
H9 |
109.924 |
|
H8 |
C3 |
H9 |
106.806 |
|
H11 |
C5 |
H12 |
116.358 |
|
H13 |
C6 |
H14 |
116.358 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.