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Geometry for C7H16 (heptane) 1A1 C2V

1910171554
InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 INChIKey=IMNFDUFMRHMDMM-UHFFFAOYSA-N

BLYP/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4985   0.4985 0.0000 0.0000
C2 0.0000 1.2920 -0.3468   -0.3468 0.0000 1.2920
C3 0.0000 -1.2920 -0.3468   -0.3468 0.0000 -1.2920
C4 0.0000 2.5849 0.4975   0.4975 0.0000 2.5849
C5 0.0000 -2.5849 0.4975   0.4975 0.0000 -2.5849
C6 0.0000 3.8704 -0.3548   -0.3548 0.0000 3.8704
C7 0.0000 -3.8704 -0.3548   -0.3548 0.0000 -3.8704
H8 -0.8825 0.0000 1.1653   1.1653 -0.8825 0.0000
H9 0.8825 0.0000 1.1653   1.1653 0.8825 0.0000
H10 -0.8824 1.2926 -1.0139   -1.0139 -0.8824 1.2926
H11 0.8824 1.2926 -1.0139   -1.0139 0.8824 1.2926
H12 0.8824 -1.2926 -1.0139   -1.0139 0.8824 -1.2926
H13 -0.8824 -1.2926 -1.0139   -1.0139 -0.8824 -1.2926
H14 0.8821 2.5842 1.1634   1.1634 0.8821 2.5842
H15 -0.8821 2.5842 1.1634   1.1634 -0.8821 2.5842
H16 -0.8821 -2.5842 1.1634   1.1634 -0.8821 -2.5842
H17 0.8821 -2.5842 1.1634   1.1634 0.8821 -2.5842
H18 0.0000 4.7731 0.2765   0.2765 0.0000 4.7731
H19 0.8888 3.9175 -1.0058   -1.0058 0.8888 3.9175
H20 -0.8888 3.9175 -1.0058   -1.0058 -0.8888 3.9175
H21 0.0000 -4.7731 0.2765   0.2765 0.0000 -4.7731
H22 -0.8888 -3.9175 -1.0058   -1.0058 -0.8888 -3.9175
H23 0.8888 -3.9175 -1.0058   -1.0058 0.8888 -3.9175
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22 H23
C1 1.5439 1.5439 2.5849 2.5849 3.9633 3.9633 1.1061 1.1061 2.1764 2.1764 2.1764 2.1764 2.8104 2.8104 2.8104 2.8104 4.7782 4.2894 4.2894 4.7782 4.2894 4.2894
C2 1.5439 2.5840 1.5441 3.9677 2.5784 5.1624 2.1759 2.1759 1.1062 1.1062 2.8114 2.8114 2.1745 2.1745 4.2525 4.2525 3.5364 2.8491 2.8491 6.0970 5.3257 5.3257
C3 1.5439 2.5840 3.9677 1.5441 5.1624 2.5784 2.1759 2.1759 2.8114 2.8114 1.1062 1.1062 4.2525 4.2525 2.1745 2.1745 6.0970 5.3257 5.3257 3.5364 2.8491 2.8491
C4 2.5849 1.5441 3.9677 5.1697 1.5424 6.5113 2.8118 2.8118 2.1755 2.1755 4.2542 4.2542 1.1052 1.1052 5.2859 5.2859 2.1993 2.1967 2.1967 7.3612 6.7328 6.7328
C5 2.5849 3.9677 1.5441 5.1697 6.5113 1.5424 2.8118 2.8118 4.2542 4.2542 2.1755 2.1755 5.2859 5.2859 1.1052 1.1052 7.3612 6.7328 6.7328 2.1993 2.1967 2.1967
C6 3.9633 2.5784 5.1624 1.5424 6.5113 7.7407 4.2508 4.2508 2.8032 2.8032 5.2792 5.2792 2.1766 2.1766 6.6891 6.6891 1.1015 1.1027 1.1027 8.6664 7.8654 7.8654
C7 3.9633 5.1624 2.5784 6.5113 1.5424 7.7407 4.2508 4.2508 5.2792 5.2792 2.8032 2.8032 6.6891 6.6891 2.1766 2.1766 8.6664 7.8654 7.8654 1.1015 1.1027 1.1027
H8 1.1061 2.1759 2.1759 2.8118 2.8118 4.2508 4.2508 1.7651 2.5337 3.0878 3.0878 2.5337 3.1292 2.5842 2.5842 3.1292 4.9347 4.8164 4.4788 4.9347 4.4788 4.8164
H9 1.1061 2.1759 2.1759 2.8118 2.8118 4.2508 4.2508 1.7651 3.0878 2.5337 2.5337 3.0878 2.5842 3.1292 3.1292 2.5842 4.9347 4.4788 4.8164 4.9347 4.8164 4.4788
H10 2.1764 1.1062 2.8114 2.1755 4.2542 2.8032 5.2792 2.5337 3.0878 1.7648 3.1302 2.5853 3.0858 2.5316 4.4464 4.7837 3.8154 3.1666 2.6249 6.2639 5.2101 5.5030
H11 2.1764 1.1062 2.8114 2.1755 4.2542 2.8032 5.2792 3.0878 2.5337 1.7648 2.5853 3.1302 2.5316 3.0858 4.7837 4.4464 3.8154 2.6249 3.1666 6.2639 5.5030 5.2101
H12 2.1764 2.8114 1.1062 4.2542 2.1755 5.2792 2.8032 3.0878 2.5337 3.1302 2.5853 1.7648 4.4464 4.7837 3.0858 2.5316 6.2639 5.2101 5.5030 3.8154 3.1666 2.6249
H13 2.1764 2.8114 1.1062 4.2542 2.1755 5.2792 2.8032 2.5337 3.0878 2.5853 3.1302 1.7648 4.7837 4.4464 2.5316 3.0858 6.2639 5.5030 5.2101 3.8154 2.6249 3.1666
H14 2.8104 2.1745 4.2525 1.1052 5.2859 2.1766 6.6891 3.1292 2.5842 3.0858 2.5316 4.4464 4.7837 1.7642 5.4612 5.1684 2.5211 2.5462 3.1015 7.4628 7.0791 6.8540
H15 2.8104 2.1745 4.2525 1.1052 5.2859 2.1766 6.6891 2.5842 3.1292 2.5316 3.0858 4.7837 4.4464 1.7642 5.1684 5.4612 2.5211 3.1015 2.5462 7.4628 6.8540 7.0791
H16 2.8104 4.2525 2.1745 5.2859 1.1052 6.6891 2.1766 2.5842 3.1292 4.4464 4.7837 3.0858 2.5316 5.4612 5.1684 1.7642 7.4628 7.0791 6.8540 2.5211 2.5462 3.1015
H17 2.8104 4.2525 2.1745 5.2859 1.1052 6.6891 2.1766 3.1292 2.5842 4.7837 4.4464 2.5316 3.0858 5.1684 5.4612 1.7642 7.4628 6.8540 7.0791 2.5211 3.1015 2.5462
H18 4.7782 3.5364 6.0970 2.1993 7.3612 1.1015 8.6664 4.9347 4.9347 3.8154 3.8154 6.2639 6.2639 2.5211 2.5211 7.4628 7.4628 1.7794 1.7794 9.5461 8.8295 8.8295
H19 4.2894 2.8491 5.3257 2.1967 6.7328 1.1027 7.8654 4.8164 4.4788 3.1666 2.6249 5.2101 5.5030 2.5462 3.1015 7.0791 6.8540 1.7794 1.7777 8.8295 8.0341 7.8350
H20 4.2894 2.8491 5.3257 2.1967 6.7328 1.1027 7.8654 4.4788 4.8164 2.6249 3.1666 5.5030 5.2101 3.1015 2.5462 6.8540 7.0791 1.7794 1.7777 8.8295 7.8350 8.0341
H21 4.7782 6.0970 3.5364 7.3612 2.1993 8.6664 1.1015 4.9347 4.9347 6.2639 6.2639 3.8154 3.8154 7.4628 7.4628 2.5211 2.5211 9.5461 8.8295 8.8295 1.7794 1.7794
H22 4.2894 5.3257 2.8491 6.7328 2.1967 7.8654 1.1027 4.4788 4.8164 5.2101 5.5030 3.1666 2.6249 7.0791 6.8540 2.5462 3.1015 8.8295 8.0341 7.8350 1.7794 1.7777
H23 4.2894 5.3257 2.8491 6.7328 2.1967 7.8654 1.1027 4.8164 4.4788 5.5030 5.2101 2.6249 3.1666 6.8540 7.0791 3.1015 2.5462 8.8295 7.8350 8.0341 1.7794 1.7777
Maximum atom distance is 9.5461Å between atoms H18 and H21.
picture of heptane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 113.661 C1 C3 C5 113.661
C2 C1 C3 113.613 C2 C4 C6 113.309
C3 C5 C7 113.309
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.308 C1 C2 H11 109.308
C1 C3 H12 109.308 C1 C3 H13 109.308
C2 C1 H8 109.271 C2 C1 H9 109.271
C2 C4 H14 109.204 C2 C4 H15 109.204
C3 C1 H8 109.271 C3 C1 H9 109.271
C3 C5 H16 109.204 C3 C5 H17 109.204
C4 C2 H10 109.222 C4 C2 H11 109.222
C4 C6 H18 111.487 C4 C6 H19 111.211
C4 C6 H20 111.211 C5 C3 H12 109.222
C5 C3 H13 109.222 C5 C7 H21 111.487
C5 C7 H22 111.211 C5 C7 H23 111.211
C6 C4 H14 109.480 C6 C4 H15 109.480
C7 C5 H16 109.480 C7 C5 H17 109.480
H8 C1 H9 105.852 H10 C2 H11 105.822
H12 C3 H13 105.822 H14 C4 H15 105.896
H16 C5 H17 105.896 H18 C6 H19 107.656
H18 C6 H20 107.656 H19 C6 H20 107.423
H21 C7 H22 107.656 H21 C7 H23 107.656
H22 C7 H23 107.423

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