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Geometry for C6H14 (Pentane, 3-methyl-) 1A' CS

1910171554
InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3 INChIKey=PFEOZHBOMNWTJB-UHFFFAOYSA-N

HF/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.2099 0.0000   0.0000 -0.0518 0.2034
C2 -1.5317 0.1787 0.0000   0.0000 -1.5285 -0.2048
H3 0.3136 1.2546 0.0000   0.0000 -0.0057 1.2932
C4 0.5876 -0.4506 1.2573   1.2573 0.6806 -0.2917
C5 0.5876 -0.4506 -1.2573   -1.2573 0.6806 -0.2917
C6 0.2351 0.2326 2.5787   2.5787 0.1705 0.2834
C7 0.2351 0.2326 -2.5787   -2.5787 0.1705 0.2834
H8 -1.8994 -0.8449 0.0000   0.0000 -1.6322 -1.2875
H9 -1.9444 0.6756 0.8701   0.8701 -2.0510 0.1749
H10 -1.9444 0.6756 -0.8701   -0.8701 -2.0510 0.1749
H11 0.2717 -1.4921 1.2948   1.2948 0.6315 -1.3789
H12 0.2717 -1.4921 -1.2948   -1.2948 0.6315 -1.3789
H13 1.6704 -0.4706 1.1611   1.1611 1.7349 -0.0438
H14 1.6704 -0.4706 -1.1611   -1.1611 1.7349 -0.0438
H15 0.7708 -0.2285 3.4024   3.4024 0.8033 -0.0313
H16 0.7708 -0.2285 -3.4024   -3.4024 0.8033 -0.0313
H17 0.5057 1.2848 2.5626   2.5626 0.1730 1.3699
H18 -0.8223 0.1679 2.8085   2.8085 -0.8383 -0.0402
H19 0.5057 1.2848 -2.5626   -2.5626 0.1730 1.3699
H20 -0.8223 0.1679 -2.8085   -2.8085 -0.8383 -0.0402
Atom - Atom Distances (Å)
  C1 C2 H3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20
C1 1.5320 1.0908 1.5370 1.5370 2.5895 2.5895 2.1726 2.1805 2.1805 2.1557 2.1557 2.1451 2.1451 3.5161 3.5161 2.8245 2.9267 2.8245 2.9267
C2 1.5320 2.1361 2.5433 2.5433 3.1264 3.1264 1.0876 1.0836 1.0836 2.7786 2.7786 3.4675 3.4675 4.1284 4.1284 3.4556 2.8967 3.4556 2.8967
H3 1.0908 2.1361 2.1363 2.1363 2.7750 2.7750 3.0505 2.4882 2.4882 3.0369 3.0369 2.4830 2.4830 3.7397 3.7397 2.5699 3.2186 2.5699 3.2186
C4 1.5370 2.5433 2.1363 2.5147 1.5287 3.9123 2.8145 2.7981 3.4936 1.0890 2.7745 1.0873 2.6498 2.1643 4.6686 2.1730 2.1855 4.1964 4.3476
C5 1.5370 2.5433 2.1363 2.5147 3.9123 1.5287 2.8145 3.4936 2.7981 2.7745 1.0890 2.6498 1.0873 4.6686 2.1643 4.1964 4.3476 2.1730 2.1855
C6 2.5895 3.1264 2.7750 1.5287 3.9123 5.1574 3.5167 2.8047 4.1038 2.1504 4.2403 2.1364 4.0670 1.0854 6.0227 1.0866 1.0841 5.2548 5.4904
C7 2.5895 3.1264 2.7750 3.9123 1.5287 5.1574 3.5167 4.1038 2.8047 4.2403 2.1504 4.0670 2.1364 6.0227 1.0854 5.2548 5.4904 1.0866 1.0841
H8 2.1726 1.0876 3.0505 2.8145 2.8145 3.5167 3.5167 1.7524 1.7524 2.6094 2.6094 3.7725 3.7725 4.3688 4.3688 4.1094 3.1739 4.1094 3.1739
H9 2.1805 1.0836 2.4882 2.7981 3.4936 2.8047 4.1038 1.7524 1.7402 3.1290 3.7811 3.8034 4.3019 3.8213 5.1424 3.0395 2.2966 4.2612 3.8793
H10 2.1805 1.0836 2.4882 3.4936 2.7981 4.1038 2.8047 1.7524 1.7402 3.7811 3.1290 4.3019 3.8034 5.1424 3.8213 4.2612 3.8793 3.0395 2.2966
H11 2.1557 2.7786 3.0369 1.0890 2.7745 2.1504 4.2403 2.6094 3.1290 3.7811 2.5896 1.7371 3.0052 2.5075 4.8897 3.0616 2.4987 4.7587 4.5595
H12 2.1557 2.7786 3.0369 2.7745 1.0890 4.2403 2.1504 2.6094 3.7811 3.1290 2.5896 3.0052 1.7371 4.8897 2.5075 4.7587 4.5595 3.0616 2.4987
H13 2.1451 3.4675 2.4830 1.0873 2.6498 2.1364 4.0670 3.7725 3.8034 4.3019 1.7371 3.0052 2.3221 2.4273 4.6576 2.5303 3.0554 4.2783 4.7306
H14 2.1451 3.4675 2.4830 2.6498 1.0873 4.0670 2.1364 3.7725 4.3019 3.8034 3.0052 1.7371 2.3221 4.6576 2.4273 4.2783 4.7306 2.5303 3.0554
H15 3.5161 4.1284 3.7397 2.1643 4.6686 1.0854 6.0227 4.3688 3.8213 5.1424 2.5075 4.8897 2.4273 4.6576 6.8048 1.7510 1.7458 6.1597 6.4242
H16 3.5161 4.1284 3.7397 4.6686 2.1643 6.0227 1.0854 4.3688 5.1424 3.8213 4.8897 2.5075 4.6576 2.4273 6.8048 6.1597 6.4242 1.7510 1.7458
H17 2.8245 3.4556 2.5699 2.1730 4.1964 1.0866 5.2548 4.1094 3.0395 4.2612 3.0616 4.7587 2.5303 4.2783 1.7510 6.1597 1.7526 5.1252 5.6444
H18 2.9267 2.8967 3.2186 2.1855 4.3476 1.0841 5.4904 3.1739 2.2966 3.8793 2.4987 4.5595 3.0554 4.7306 1.7458 6.4242 1.7526 5.6444 5.6170
H19 2.8245 3.4556 2.5699 4.1964 2.1730 5.2548 1.0866 4.1094 4.2612 3.0395 4.7587 3.0616 4.2783 2.5303 6.1597 1.7510 5.1252 5.6444 1.7526
H20 2.9267 2.8967 3.2186 4.3476 2.1855 5.4904 1.0841 3.1739 3.8793 2.2966 4.5595 2.4987 4.7306 3.0554 6.4242 1.7458 5.6444 5.6170 1.7526
Maximum atom distance is 6.8048Å between atoms H15 and H16.
picture of Pentane, 3-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 C6 115.271 C1 C5 C7 115.271
C2 C1 C4 111.929 C2 C1 C5 111.929
C4 C1 C5 109.778
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.925 C1 C2 H9 111.805
C1 C2 H10 111.805 C1 C4 H11 109.163
C1 C4 H13 108.433 C1 C5 H12 109.163
C1 C5 H14 108.433 C2 C1 H3 107.876
H3 C1 C4 107.558 H3 C1 C5 107.558
C4 C6 H15 110.630 C4 C6 H17 111.257
C4 C6 H18 112.423 C5 C7 H16 110.630
C5 C7 H19 111.257 C5 C7 H20 112.423
C6 C4 H11 109.318 C6 C4 H13 108.323
C7 C5 H12 109.318 C7 C5 H14 108.323
H8 C2 H9 107.624 H8 C2 H10 107.624
H9 C2 H10 106.822 H11 C4 H13 105.921
H12 C5 H14 105.921 H15 C6 H17 107.446
H15 C6 H18 107.164 H16 C7 H19 107.446
H16 C7 H20 107.164 H17 C6 H18 107.690
H19 C7 H20 107.690

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