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Geometry for C5H8O (Cyclopentanone) 1A C2

1910171554
InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 INChIKey=BGTOWKSIORTVQH-UHFFFAOYSA-N

PBE1PBE/aug-cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 2.1275   2.1169 0.2120 0.0000
C2 0.0000 0.0000 0.9186   0.9141 0.0915 0.0000
C3 0.0000 1.2354 0.0290   -0.0942 1.2322 0.0000
C4 0.0000 -1.2354 0.0290   0.1520 -1.2264 0.0000
C5 0.3013 0.7071 -1.3734   -1.4370 0.5668 0.3013
C6 -0.3013 -0.7071 -1.3734   -1.2961 -0.8405 -0.3013
H7 -1.0137 1.6652 0.0832   -0.0831 1.6652 -1.0137
H8 1.0137 -1.6652 0.0832   0.2487 -1.6487 1.0137
H9 0.6926 1.9934 0.4135   0.2128 2.0246 0.6926
H10 -0.6926 -1.9934 0.4135   0.6101 -1.9422 -0.6926
H11 -0.1044 1.3402 -2.1720   -2.2947 1.1171 -0.1044
H12 0.1044 -1.3402 -2.1720   -2.0276 -1.5500 0.1044
H13 1.3896 0.6460 -1.5241   -1.5809 0.4909 1.3896
H14 -1.3896 -0.6460 -1.5241   -1.4522 -0.7946 -1.3896
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2088 2.4351 2.4351 3.5842 3.5842 2.8248 2.8248 2.7186 2.7186 4.5047 4.5047 3.9601 3.9601
C2 1.2088 1.5224 1.5224 2.4175 2.4175 2.1210 2.1210 2.1699 2.1699 3.3703 3.3703 2.8837 2.8837
C3 2.4351 1.5224 2.4709 1.5286 2.4148 1.1024 3.0732 1.0964 3.3246 2.2059 3.3896 2.1658 2.8077
C4 2.4351 1.5224 2.4709 2.4148 1.5286 3.0732 1.1024 3.3246 1.0964 3.3896 2.2059 2.8077 2.1658
C5 3.5842 2.4175 1.5286 2.4148 1.5373 2.1838 2.8736 2.2362 3.3873 1.0969 2.2064 1.1004 2.1710
C6 3.5842 2.4175 2.4148 1.5286 1.5373 2.8736 2.1838 3.3873 2.2362 2.2064 1.0969 2.1710 1.1004
H7 2.8248 2.1210 1.1024 3.0732 2.1838 2.8736 3.8991 1.7687 3.6875 2.4532 3.9203 3.0657 2.8402
H8 2.8248 2.1210 3.0732 1.1024 2.8736 2.1838 3.8991 3.6875 1.7687 3.9203 2.4532 2.8402 3.0657
H9 2.7186 2.1699 1.0964 3.3246 2.2362 3.3873 1.7687 3.6875 4.2205 2.7832 4.2595 2.4608 3.8803
H10 2.7186 2.1699 3.3246 1.0964 3.3873 2.2362 3.6875 1.7687 4.2205 4.2595 2.7832 3.8803 2.4608
H11 4.5047 3.3703 2.2059 3.3896 1.0969 2.2064 2.4532 3.9203 2.7832 4.2595 2.6886 1.7702 2.4529
H12 4.5047 3.3703 3.3896 2.2059 2.2064 1.0969 3.9203 2.4532 4.2595 2.7832 2.6886 2.4529 1.7702
H13 3.9601 2.8837 2.1658 2.8077 1.1004 2.1710 3.0657 2.8402 2.4608 3.8803 1.7702 2.4529 3.0649
H14 3.9601 2.8837 2.8077 2.1658 2.1710 1.1004 2.8402 3.0657 3.8803 2.4608 2.4529 1.7702 3.0649
Maximum atom distance is 4.5047Å between atoms O1 and H11.
picture of Cyclopentanone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C3 125.757 O1 C2 C4 125.757
C2 C3 C5 104.812 C2 C4 C6 104.812
C3 C2 C4 108.485 C3 C5 C6 103.926
C4 C6 C5 103.926
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 106.718 C2 C3 H9 110.858
C2 C4 H8 106.718 C2 C4 H10 110.858
C3 C5 H11 113.300 C3 C5 H13 109.869
C4 C6 H12 113.300 C4 C6 H14 109.869
C5 C3 H7 111.169 C5 C3 H9 115.858
C5 C6 H12 112.705 C5 C6 H14 109.669
C6 C4 H8 111.169 C6 C4 H10 115.858
C6 C5 H11 112.705 C6 C5 H13 109.669
H7 C3 H9 107.107 H8 C4 H10 107.107
H11 C5 H13 107.347 H12 C6 H14 107.347

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