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Geometry for C6H14 (Pentane, 2-methyl-) 1A C1

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

HF/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.8342 -0.2132 0.1471   -2.0986 1.9167 0.1471
H2 3.6617 0.3979 -0.1971   -3.1268 1.9465 -0.1971
H3 2.8947 -0.2713 1.2295   -2.1104 1.9998 1.2295
H4 2.9785 -1.2155 -0.2441   -1.5936 2.7945 -0.2441
C5 -1.4621 1.3690 0.1949   0.3057 -1.9795 0.1949
H6 -0.7726 2.1412 -0.1236   -0.7134 -2.1616 -0.1236
H7 -2.4489 1.6500 -0.1585   0.9087 -2.8095 -0.1585
H8 -1.4887 1.3742 1.2814   0.3233 -2.0000 1.2814
C9 1.4949 0.3674 -0.2997   -1.4030 0.6334 -0.2997
H10 1.4095 1.3827 0.0735   -1.9624 -0.2182 0.0735
H11 1.4780 0.4381 -1.3850   -1.4334 0.5674 -1.3850
C12 0.3066 -0.4726 0.1709   0.0504 0.5611 0.1709
H13 0.2946 -0.5020 1.2597   0.0780 0.5768 1.2597
C14 -1.0686 -0.0125 -0.3345   0.8485 -0.6496 -0.3345
H15 -1.0222 0.0456 -1.4210   0.7762 -0.6667 -1.4210
C16 -2.1393 -1.0423 0.0310   2.3266 -0.5000 0.0310
H17 -1.9018 -2.0202 -0.3747   2.7432 0.4161 -0.3747
H18 -2.2290 -1.1448 1.1090   2.4604 -0.4747 1.1090
H19 -3.1115 -0.7515 -0.3535   2.9121 -1.3288 -0.3535
H20 0.4641 -1.4988 -0.1542   0.5598 1.4657 -0.1542
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 H11 C12 H13 C14 H15 C16 H17 H18 H19 H20
C1 1.0847 1.0857 1.0856 4.5786 4.3156 5.6103 4.7427 1.5266 2.1405 2.1472 2.5410 2.7876 3.9374 4.1710 5.0435 5.0958 5.2373 5.9909 2.7131
H2 1.0847 1.7525 1.7528 5.2297 4.7652 6.2376 5.4466 2.1694 2.4729 2.4861 3.4857 3.7775 4.7500 4.8539 5.9815 6.0688 6.2278 6.8718 3.7181
H3 1.0857 1.7525 1.7522 4.7689 4.5934 5.8456 4.6823 2.1693 2.5056 3.0571 2.8035 2.6105 4.2686 4.7400 5.2319 5.3515 5.1990 6.2298 3.0544
H4 1.0856 1.7528 1.7522 5.1567 5.0351 6.1380 5.3842 2.1702 3.0518 2.5075 2.8042 3.1582 4.2231 4.3568 5.1282 4.9479 5.3809 6.1086 2.5320
C5 4.5786 5.2297 4.7689 5.1567 1.0832 1.0851 1.0869 3.1610 2.8742 3.4651 2.5535 2.7786 1.5309 2.1345 2.5099 3.4647 2.7826 2.7418 3.4722
H6 4.3156 4.7652 4.5934 5.0351 1.0832 1.7471 1.7536 2.8842 2.3185 3.0914 2.8431 3.1684 2.1841 2.4773 3.4679 4.3192 3.7998 3.7271 3.8444
H7 5.6103 6.2376 5.8456 6.1380 1.0851 1.7471 1.7526 4.1494 3.8745 4.2887 3.4938 3.7642 2.1679 2.4906 2.7167 3.7171 3.0767 2.4989 4.2895
H8 4.7427 5.4466 4.6823 5.3842 1.0869 1.7536 1.7526 3.5235 3.1398 4.0973 2.8048 2.5886 2.1704 3.0473 2.7976 3.7995 2.6313 3.1346 3.7588
C9 1.5266 2.1694 2.1693 2.1702 3.1610 2.8842 4.1494 3.5235 1.0851 1.0877 1.5294 2.1514 2.5916 2.7742 3.9120 4.1525 4.2589 4.7406 2.1369
H10 2.1405 2.4729 2.5056 3.0518 2.8742 2.3185 3.8745 3.1398 1.0851 1.7390 2.1606 2.4904 2.8729 3.1519 4.2984 4.7692 4.5496 5.0176 3.0412
H11 2.1472 2.4861 3.0571 2.5075 3.4651 3.0914 4.2887 4.0973 1.0877 1.7390 2.1500 3.0461 2.7914 2.5311 4.1572 4.2997 4.7400 4.8521 2.5089
C12 2.5410 3.4857 2.8035 2.8042 2.5535 2.8431 3.4938 2.8048 1.5294 2.1606 2.1500 1.0893 1.5356 2.1374 2.5153 2.7513 2.7859 3.4693 1.0879
H13 2.7876 3.7775 2.6105 3.1582 2.7786 3.1684 3.7642 2.5886 2.1514 2.4904 3.0461 1.0893 2.1539 3.0365 2.7795 3.1306 2.6085 3.7771 1.7383
C14 3.9374 4.7500 4.2686 4.2231 1.5309 2.1841 2.1679 2.1704 2.5916 2.8729 2.7914 1.5356 2.1539 1.0891 1.5299 2.1742 2.1708 2.1726 2.1426
H15 4.1710 4.8539 4.7400 4.3568 2.1345 2.4773 2.4906 3.0473 2.7742 3.1519 2.5311 2.1374 3.0365 1.0891 2.1307 2.4772 3.0454 2.4779 2.4898
C16 5.0435 5.9815 5.2319 5.1282 2.5099 3.4679 2.7167 2.7976 3.9120 4.2984 4.1572 2.5153 2.7795 1.5299 2.1307 1.0851 1.0866 1.0851 2.6496
H17 5.0958 6.0688 5.3515 4.9479 3.4647 4.3192 3.7171 3.7995 4.1525 4.7692 4.2997 2.7513 3.1306 2.1742 2.4772 1.0851 1.7535 1.7531 2.4326
H18 5.2373 6.2278 5.1990 5.3809 2.7826 3.7998 3.0767 2.6313 4.2589 4.5496 4.7400 2.7859 2.6085 2.1708 3.0454 1.0866 1.7535 1.7529 2.9956
H19 5.9909 6.8718 6.2298 6.1086 2.7418 3.7271 2.4989 3.1346 4.7406 5.0176 4.8521 3.4693 3.7771 2.1726 2.4779 1.0851 1.7531 1.7529 3.6582
H20 2.7131 3.7181 3.0544 2.5320 3.4722 3.8444 4.2895 3.7588 2.1369 3.0412 2.5089 1.0879 1.7383 2.1426 2.4898 2.6496 2.4326 2.9956 3.6582
Maximum atom distance is 6.8718Å between atoms H2 and H19.
picture of Pentane, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C9 C12 112.501 C5 C14 C12 112.756
C5 C14 C16 110.174 C9 C12 C14 115.460
C12 C14 C16 110.268
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C9 H10 108.917 C1 C9 H11 109.288
H2 C1 H3 107.695 H2 C1 H4 107.723
H2 C1 C9 111.233 H3 C1 H4 107.602
H3 C1 C9 111.166 H4 C1 C9 111.243
C5 C14 H15 107.927 H6 C5 H7 107.365
H6 C5 H8 107.822 H6 C5 C14 112.207
H7 C5 H8 107.589 H7 C5 C14 110.783
H8 C5 C14 110.878 C9 C12 H13 109.326
C9 C12 H20 108.279 H10 C9 H11 106.328
H10 C9 C12 110.300 H11 C9 C12 109.314
C12 C14 H15 107.831 H13 C12 C14 109.100
H13 C12 H20 105.955 C14 C12 H20 108.295
C14 C16 H17 111.353 C14 C16 H18 110.994
C14 C16 H19 111.222 H15 C14 C16 107.702
H17 C16 H18 107.695 H17 C16 H19 107.770
H18 C16 H19 107.633

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