return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C5H8 (Cyclopentene) 1A' CS

1910171554
InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2 INChIKey=LPIQUOYDBNQMRZ-UHFFFAOYSA-N

B3PW91/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2794 -1.1951 0.0000   -0.1319 -1.1878 0.2794
C2 -0.0718 -0.3294 1.2295   1.1856 -0.4631 -0.0718
C3 -0.0718 -0.3294 -1.2295   -1.2584 -0.1916 -0.0718
C4 -0.0718 1.0700 0.6689   0.7830 0.9896 -0.0718
C5 -0.0718 1.0700 -0.6689   -0.5467 1.1373 -0.0718
H6 1.3629 -1.3969 0.0000   -0.1542 -1.3883 1.3629
H7 -0.2311 -2.1697 0.0000   -0.2396 -2.1564 -0.2311
H8 -1.0702 -0.5764 1.6390   1.5654 -0.7538 -1.0702
H9 -1.0702 -0.5764 -1.6390   -1.6926 -0.3919 -1.0702
H10 -0.1133 1.9645 1.2955   1.5045 1.8095 -0.1133
H11 -0.1133 1.9645 -1.2955   -1.0707 2.0955 -0.1133
H12 0.6408 -0.4636 -2.0605   -2.0991 -0.2333 0.6408
H13 0.6408 -0.4636 2.0605   1.9967 -0.6883 0.6408
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5442 1.5442 2.3878 2.3878 1.1022 1.1002 2.2115 2.2115 3.4374 3.4374 2.2162 2.2162
C2 1.5442 2.4590 1.5075 2.3585 2.1702 2.2189 1.1071 3.0474 2.2952 3.4116 3.3690 1.1029
C3 1.5442 2.4590 2.3585 1.5075 2.1702 2.2189 3.0474 1.1071 3.4116 2.2952 1.1029 3.3690
C4 2.3878 1.5075 2.3585 1.3379 2.9311 3.3119 2.1561 3.0057 1.0929 2.1589 3.2109 2.1900
C5 2.3878 2.3585 1.5075 1.3379 2.9311 3.3119 3.0057 2.1561 2.1589 1.0929 2.1900 3.2109
H6 1.1022 2.1702 2.1702 2.9311 2.9311 1.7715 3.0463 3.0463 3.8931 3.8931 2.3745 2.3745
H7 1.1002 2.2189 2.2189 3.3119 3.3119 1.7715 2.4350 2.4350 4.3340 4.3340 2.8137 2.8137
H8 2.2115 1.1071 3.0474 2.1561 3.0057 3.0463 2.4350 3.2781 2.7368 3.9979 4.0776 1.7658
H9 2.2115 3.0474 1.1071 3.0057 2.1561 3.0463 2.4350 3.2781 3.9979 2.7368 1.7658 4.0776
H10 3.4374 2.2952 3.4116 1.0929 2.1589 3.8931 4.3340 2.7368 3.9979 2.5910 4.2104 2.6551
H11 3.4374 3.4116 2.2952 2.1589 1.0929 3.8931 4.3340 3.9979 2.7368 2.5910 2.6551 4.2104
H12 2.2162 3.3690 1.1029 3.2109 2.1900 2.3745 2.8137 4.0776 1.7658 4.2104 2.6551 4.1211
H13 2.2162 1.1029 3.3690 2.1900 3.2109 2.3745 2.8137 1.7658 4.0776 2.6551 4.2104 4.1211
Maximum atom distance is 4.3340Å between atoms H7 and H10.
picture of Cyclopentene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 102.965 C1 C3 C5 102.965
C2 C1 C3 105.543 C2 C4 C5 111.829
C3 C5 C4 111.829
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.996 C1 C2 H13 112.631
C1 C3 H9 111.996 C1 C3 H12 112.631
C2 C1 H6 109.040 C2 C1 H7 113.023
C2 C4 H10 123.135 C3 C1 H6 109.040
C3 C1 H7 113.023 C3 C5 H11 123.135
C4 C2 H8 110.162 C4 C2 H13 113.151
C4 C5 H11 124.980 C5 C3 H9 110.162
C5 C3 H12 113.151 C5 C4 H10 124.980
H6 C1 H7 107.095 H8 C2 H13 106.070
H9 C3 H12 106.070

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