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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

MP2/CEP-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5067   0.5067 0.0000 0.0000
C2 0.0000 1.2860 -0.3459   -0.3459 0.0000 1.2860
C3 0.0000 -1.2860 -0.3459   -0.3459 0.0000 -1.2860
C4 0.0000 2.5739 0.5046   0.5046 0.0000 2.5739
C5 0.0000 -2.5739 0.5046   0.5046 0.0000 -2.5739
C6 0.0000 3.8516 -0.3641   -0.3641 0.0000 3.8516
C7 0.0000 -3.8516 -0.3641   -0.3641 0.0000 -3.8516
H8 -0.8893 0.0000 1.1685   1.1685 -0.8893 0.0000
H9 0.8893 0.0000 1.1685   1.1685 0.8893 0.0000
H10 -0.8892 1.2844 -1.0080   -1.0080 -0.8892 1.2844
H11 0.8892 1.2844 -1.0080   -1.0080 0.8892 1.2844
H12 0.8892 -1.2844 -1.0080   -1.0080 0.8892 -1.2844
H13 -0.8892 -1.2844 -1.0080   -1.0080 -0.8892 -1.2844
H14 0.8888 2.5708 1.1648   1.1648 0.8888 2.5708
H15 -0.8888 2.5708 1.1648   1.1648 -0.8888 2.5708
H16 -0.8888 -2.5708 1.1648   1.1648 -0.8888 -2.5708
H17 0.8888 -2.5708 1.1648   1.1648 0.8888 -2.5708
H18 0.0000 4.7636 0.2600   0.2600 0.0000 4.7636
H19 0.8932 3.8808 -1.0148   -1.0148 0.8932 3.8808
H20 -0.8932 3.8808 -1.0148   -1.0148 -0.8932 3.8808
H21 0.0000 -4.7636 0.2600   0.2600 0.0000 -4.7636
H22 -0.8932 -3.8808 -1.0148   -1.0148 -0.8932 -3.8808
H23 0.8932 -3.8808 -1.0148   -1.0148 0.8932 -3.8808
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 1.5429 1.5429 2.5739 2.5739 3.9488 3.9488 1.1086 1.1086 2.1759 2.1759 2.1759 2.1759 2.7986 2.7986 2.7986 2.7986 4.7700 4.2630 4.2630 4.7700 4.2630 4.2630
C2 1.5429 2.5720 1.5433 3.9525 2.5656 5.1376 2.1767 2.1767 1.1087 1.1087 2.7993 2.7993 2.1732 2.1732 4.2364 4.2364 3.5300 2.8246 2.8246 6.0799 5.2860 5.2860
C3 1.5429 2.5720 3.9525 1.5433 5.1376 2.5656 2.1767 2.1767 2.7993 2.7993 1.1087 1.1087 4.2364 4.2364 2.1732 2.1732 6.0799 5.2860 5.2860 3.5300 2.8246 2.8246
C4 2.5739 1.5433 3.9525 5.1478 1.5450 6.4839 2.8030 2.8030 2.1775 2.1775 4.2385 4.2385 1.1072 1.1072 5.2625 5.2625 2.2033 2.1942 2.1942 7.3416 6.6910 6.6910
C5 2.5739 3.9525 1.5433 5.1478 6.4839 1.5450 2.8030 2.8030 4.2385 4.2385 2.1775 2.1775 5.2625 5.2625 1.1072 1.1072 7.3416 6.6910 6.6910 2.2033 2.1942 2.1942
C6 3.9488 2.5656 5.1376 1.5450 6.4839 7.7032 4.2396 4.2396 2.7921 2.7921 5.2520 5.2520 2.1835 2.1835 6.6614 6.6614 1.1051 1.1055 1.1055 8.6378 7.8110 7.8110
C7 3.9488 5.1376 2.5656 6.4839 1.5450 7.7032 4.2396 4.2396 5.2520 5.2520 2.7921 2.7921 6.6614 6.6614 2.1835 2.1835 8.6378 7.8110 7.8110 1.1051 1.1055 1.1055
H8 1.1086 2.1767 2.1767 2.8030 2.8030 4.2396 4.2396 1.7787 2.5272 3.0903 3.0903 2.5272 3.1258 2.5708 2.5708 3.1258 4.9303 4.7963 4.4528 4.9303 4.4528 4.7963
H9 1.1086 2.1767 2.1767 2.8030 2.8030 4.2396 4.2396 1.7787 3.0903 2.5272 2.5272 3.0903 2.5708 3.1258 3.1258 2.5708 4.9303 4.4528 4.7963 4.9303 4.7963 4.4528
H10 2.1759 1.1087 2.7993 2.1775 4.2385 2.7921 5.2520 2.5272 3.0903 1.7785 3.1243 2.5687 3.0882 2.5251 4.4253 4.7691 3.8084 3.1494 2.5964 6.2431 5.1652 5.4641
H11 2.1759 1.1087 2.7993 2.1775 4.2385 2.7921 5.2520 3.0903 2.5272 1.7785 2.5687 3.1243 2.5251 3.0882 4.7691 4.4253 3.8084 2.5964 3.1494 6.2431 5.4641 5.1652
H12 2.1759 2.7993 1.1087 4.2385 2.1775 5.2520 2.7921 3.0903 2.5272 3.1243 2.5687 1.7785 4.4253 4.7691 3.0882 2.5251 6.2431 5.1652 5.4641 3.8084 3.1494 2.5964
H13 2.1759 2.7993 1.1087 4.2385 2.1775 5.2520 2.7921 2.5272 3.0903 2.5687 3.1243 1.7785 4.7691 4.4253 2.5251 3.0882 6.2431 5.4641 5.1652 3.8084 2.5964 3.1494
H14 2.7986 2.1732 4.2364 1.1072 5.2625 2.1835 6.6614 3.1258 2.5708 3.0882 2.5251 4.4253 4.7691 1.7775 5.4402 5.1416 2.5331 2.5430 3.1052 7.4433 7.0391 6.8099
H15 2.7986 2.1732 4.2364 1.1072 5.2625 2.1835 6.6614 2.5708 3.1258 2.5251 3.0882 4.7691 4.4253 1.7775 5.1416 5.4402 2.5331 3.1052 2.5430 7.4433 6.8099 7.0391
H16 2.7986 4.2364 2.1732 5.2625 1.1072 6.6614 2.1835 2.5708 3.1258 4.4253 4.7691 3.0882 2.5251 5.4402 5.1416 1.7775 7.4433 7.0391 6.8099 2.5331 2.5430 3.1052
H17 2.7986 4.2364 2.1732 5.2625 1.1072 6.6614 2.1835 3.1258 2.5708 4.7691 4.4253 2.5251 3.0882 5.1416 5.4402 1.7775 7.4433 6.8099 7.0391 2.5331 3.1052 2.5430
H18 4.7700 3.5300 6.0799 2.2033 7.3416 1.1051 8.6378 4.9303 4.9303 3.8084 3.8084 6.2431 6.2431 2.5331 2.5331 7.4433 7.4433 1.7895 1.7895 9.5272 8.7834 8.7834
H19 4.2630 2.8246 5.2860 2.1942 6.6910 1.1055 7.8110 4.7963 4.4528 3.1494 2.5964 5.1652 5.4641 2.5430 3.1052 7.0391 6.8099 1.7895 1.7864 8.7834 7.9645 7.7616
H20 4.2630 2.8246 5.2860 2.1942 6.6910 1.1055 7.8110 4.4528 4.7963 2.5964 3.1494 5.4641 5.1652 3.1052 2.5430 6.8099 7.0391 1.7895 1.7864 8.7834 7.7616 7.9645
H21 4.7700 6.0799 3.5300 7.3416 2.2033 8.6378 1.1051 4.9303 4.9303 6.2431 6.2431 3.8084 3.8084 7.4433 7.4433 2.5331 2.5331 9.5272 8.7834 8.7834 1.7895 1.7895
H22 4.2630 5.2860 2.8246 6.6910 2.1942 7.8110 1.1055 4.4528 4.7963 5.1652 5.4641 3.1494 2.5964 7.0391 6.8099 2.5430 3.1052 8.7834 7.9645 7.7616 1.7895 1.7864
H23 4.2630 5.2860 2.8246 6.6910 2.1942 7.8110 1.1055 4.7963 4.4528 5.4641 5.1652 2.5964 3.1494 6.8099 7.0391 3.1052 2.5430 8.7834 7.7616 7.9645 1.7895 1.7864
Maximum atom distance is 9.5272Å 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 113.022 C1 C3 C5 113.022
C2 C1 C3 112.918 C2 C4 C6 112.352
C3 C5 C7 112.352
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.193 C1 C2 H11 109.193
C1 C3 H12 109.193 C1 C3 H13 109.193
C2 C1 H8 109.260 C2 C1 H9 109.260
C2 C4 H14 109.042 C2 C4 H15 109.042
C3 C1 H8 109.260 C3 C1 H9 109.260
C3 C5 H16 109.042 C3 C5 H17 109.042
C4 C2 H10 109.289 C4 C2 H11 109.289
C4 C6 H18 111.402 C4 C6 H19 110.658
C4 C6 H20 110.658 C5 C3 H12 109.289
C5 C3 H13 109.289 C5 C7 H21 111.402
C5 C7 H22 110.658 C5 C7 H23 110.658
C6 C4 H14 109.730 C6 C4 H15 109.730
C7 C5 H16 109.730 C7 C5 H17 109.730
H8 C1 H9 106.689 H10 C2 H11 106.656
H12 C3 H13 106.656 H14 C4 H15 106.785
H16 C5 H17 106.785 H18 C6 H19 108.097
H18 C6 H20 108.097 H19 C6 H20 107.800
H21 C7 H22 108.097 H21 C7 H23 108.097
H22 C7 H23 107.800

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