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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

B3PW91/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.4797 -0.5553 0.0000   -0.8247 -1.3482 0.0000
C2 -0.2789 -0.7583 0.0000   -0.7974 -0.1307 0.0000
C3 0.2973 -2.1541 0.0000   -2.0593 0.6986 0.0000
C4 0.7008 0.3687 0.0000   0.4944 0.6185 0.0000
C5 0.2973 1.6319 0.7436   1.6587 -0.0162 0.7436
C6 0.2973 1.6319 -0.7436   1.6587 -0.0162 -0.7436
H7 -0.5101 -2.8967 0.0000   -2.9409 0.0460 0.0000
H8 0.9387 -2.2989 -0.8851   -2.0803 1.3559 -0.8851
H9 0.9387 -2.2989 0.8851   -2.0803 1.3559 0.8851
H10 1.7597 0.1008 0.0000   0.4313 1.7090 0.0000
H11 -0.6723 1.5880 1.2443   1.4325 -0.9600 1.2443
H12 1.0863 2.1697 1.2731   2.3358 0.6571 1.2731
H13 -0.6723 1.5880 -1.2443   1.4325 -0.9600 -1.2443
H14 1.0863 2.1697 -1.2731   2.3358 0.6571 -1.2731
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2178 2.3904 2.3681 2.9145 2.9145 2.5342 3.1100 3.1100 3.3052 2.6065 3.9535 2.6065 3.9535
C2 1.2178 1.5100 1.4933 2.5687 2.5687 2.1508 2.1539 2.1539 2.2123 2.6848 3.4724 2.6848 3.4724
C3 2.3904 1.5100 2.5549 3.8584 3.8584 1.0969 1.1027 1.1027 2.6877 4.0610 4.5759 4.0610 4.5759
C4 2.3681 1.4933 2.5549 1.5203 1.5203 3.4827 2.8207 2.8207 1.0923 2.2181 2.2389 2.2181 2.2389
C5 2.9145 2.5687 3.8584 1.5203 1.4872 4.6597 4.3030 3.9853 2.2441 1.0921 1.0918 2.2122 2.2314
C6 2.9145 2.5687 3.8584 1.5203 1.4872 4.6597 3.9853 4.3030 2.2441 2.2122 2.2314 1.0921 1.0918
H7 2.5342 2.1508 1.0969 3.4827 4.6597 4.6597 1.8000 1.8000 3.7600 4.6569 5.4624 4.6569 5.4624
H8 3.1100 2.1539 1.1027 2.8207 4.3030 3.9853 1.8000 1.7702 2.6863 4.7157 4.9647 4.2228 4.4878
H9 3.1100 2.1539 1.1027 2.8207 3.9853 4.3030 1.8000 1.7702 2.6863 4.2228 4.4878 4.7157 4.9647
H10 3.3052 2.2123 2.6877 1.0923 2.2441 2.2441 3.7600 2.6863 2.6863 3.1104 2.5208 3.1104 2.5208
H11 2.6065 2.6848 4.0610 2.2181 1.0921 2.2122 4.6569 4.7157 4.2228 3.1104 1.8525 2.4886 3.1255
H12 3.9535 3.4724 4.5759 2.2389 1.0918 2.2314 5.4624 4.9647 4.4878 2.5208 1.8525 3.1255 2.5463
H13 2.6065 2.6848 4.0610 2.2181 2.2122 1.0921 4.6569 4.2228 4.7157 3.1104 2.4886 3.1255 1.8525
H14 3.9535 3.4724 4.5759 2.2389 2.2314 1.0918 5.4624 4.4878 4.9647 2.5208 3.1255 2.5463 1.8525
Maximum atom distance is 5.4624Å between atoms H7 and H12.
picture of Methyl cyclopropyl ketone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C3 122.028 O1 C2 C4 121.397
C2 C4 C5 116.937 C2 C4 C6 116.937
C3 C2 C4 116.575 C4 C5 C6 60.717
C4 C6 C5 60.717 C5 C4 C6 58.565
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 110.177 C2 C3 H8 110.078
C2 C3 H9 110.078 C2 C4 H10 116.799
C4 C5 H11 115.242 C4 C5 H12 117.043
C4 C6 H13 115.242 C4 C6 H14 117.043
C5 C4 H10 117.455 C5 C6 H13 117.289
C5 C6 H14 119.011 C6 C4 H10 117.455
C6 C5 H11 117.289 C6 C5 H12 119.011
H7 C3 H8 109.834 H7 C3 H9 109.834
H8 C3 H9 106.780 H11 C5 H12 116.041
H13 C6 H14 116.041

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.