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 C5H10 (Cyclopentane) 1A C1

1910171554
InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2 INChIKey=RGSFGYAAUTVSQA-UHFFFAOYSA-N

BLYP/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0407 -0.7439 0.2482   -1.0181 -0.7749 0.2473
C2 -0.3759 1.2553 0.1263   0.3384 1.2657 0.1280
C3 -1.3251 0.0013 0.0124   1.3245 0.0407 0.0123
C4 -0.3810 -1.2483 -0.1499   0.4179 -1.2362 -0.1516
C5 1.0512 0.7344 -0.2371   -1.0726 0.7031 -0.2360
H6 -0.3793 1.6395 1.1626   0.3305 1.6485 1.1647
H7 -0.6972 2.0851 -0.5257   0.6348 2.1056 -0.5230
H8 -2.0108 0.0909 -0.8475   2.0071 0.1518 -0.8476
H9 -1.9555 -0.0916 0.9136   1.9575 -0.0346 0.9133
H10 -0.3726 -1.5814 -1.2041   0.4193 -1.5680 -1.2063
H11 -0.7113 -2.1075 0.4582   0.7737 -2.0860 0.4553
H12 1.8494 -1.3513 -0.1935   -1.8084 -1.4054 -0.1951
H13 1.1630 -0.7778 1.3477   -1.1391 -0.8138 1.3468
H14 1.2008 0.7652 -1.3332   -1.2232 0.7309 -1.3321
H15 1.8542 1.3360 0.2223   -1.8931 1.2799 0.2242
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 2.4533 2.4916 1.5602 1.5560 2.9212 3.4092 3.3480 3.1378 2.1928 2.2300 1.1036 1.1068 2.1918 2.2335
C2 2.4533 1.5768 2.5187 1.5620 1.1052 1.1032 2.2309 2.2202 3.1332 3.3957 3.4422 2.8272 2.2037 2.2337
C3 2.4916 1.5768 1.5745 2.4992 2.2138 2.2419 1.1035 1.1038 2.2118 2.2411 3.4567 2.9292 2.9621 3.4545
C4 1.5602 2.5187 1.5745 2.4474 3.1721 3.3694 2.2218 2.2244 1.1056 1.1032 2.2332 2.2018 2.8207 3.4370
C5 1.5560 1.5620 2.4992 2.4474 2.1965 2.2281 3.1878 3.3237 2.8854 3.4156 2.2337 2.1934 1.1067 1.1035
H6 2.9212 1.1052 2.2138 3.1721 2.1965 1.7748 3.0167 2.3544 3.9969 3.8270 3.9687 2.8734 3.0806 2.4423
H7 3.4092 1.1032 2.2419 3.3694 2.2281 1.7748 2.4096 2.8971 3.7429 4.3065 4.2900 3.8944 2.4487 2.7623
H8 3.3480 2.2309 1.1035 2.2218 3.1878 3.0167 2.4096 1.7715 2.3680 2.8682 4.1724 3.9556 3.3173 4.1992
H9 3.1378 2.2202 1.1038 2.2244 3.3237 2.3544 2.8971 1.7715 3.0348 2.4123 4.1581 3.2224 3.9680 4.1267
H10 2.1928 3.1332 2.2118 1.1056 2.8854 3.9969 3.7429 2.3680 3.0348 1.7762 2.4519 3.0847 2.8282 3.9376
H11 2.2300 3.3957 2.2411 1.1032 3.4156 3.8270 4.3065 2.8682 2.4123 1.7762 2.7484 2.4641 3.8881 4.3005
H12 1.1036 3.4422 3.4567 2.2332 2.2337 3.9687 4.2900 4.1724 4.1581 2.4519 2.7484 1.7820 2.4898 2.7192
H13 1.1068 2.8272 2.9292 2.2018 2.1934 2.8734 3.8944 3.9556 3.2224 3.0847 2.4641 1.7820 3.0935 2.4925
H14 2.1918 2.2037 2.9621 2.8207 1.1067 3.0806 2.4487 3.3173 3.9680 2.8282 3.8881 2.4898 3.0935 1.7811
H15 2.2335 2.2337 3.4545 3.4370 1.1035 2.4423 2.7623 4.1992 4.1267 3.9376 4.3005 2.7192 2.4925 1.7811
Maximum atom distance is 4.3065Å between atoms H7 and H11.
picture of Cyclopentane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 C3 105.279 C1 C5 C2 103.775
C2 C3 C4 106.121 C3 C2 C5 105.543
C4 C1 C5 103.512
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H10 109.500 C1 C4 H11 112.575
C1 C5 H14 109.649 C1 C5 H15 113.139
C2 C3 H8 111.452 C2 C3 H9 110.597
C2 C5 H14 110.161 C2 C5 H15 112.719
C3 C2 H6 110.021 C3 C2 H7 112.351
C3 C4 H10 109.999 C3 C4 H11 112.441
C4 C1 H12 112.809 C4 C1 H13 110.135
C4 C3 H8 110.897 C4 C3 H9 111.092
C5 C1 H12 113.151 C5 C1 H13 109.766
C5 C2 H6 109.686 C5 C2 H7 112.294
H6 C2 H7 106.962 H8 C3 H9 106.749
H10 C4 H11 107.050 H12 C1 H13 107.448
H14 C5 H15 107.383

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