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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

B1B95/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4899   0.4899 0.0000 0.0000
C2 0.0000 1.2726 -0.3433   -0.3433 0.0000 1.2726
C3 0.0000 -1.2726 -0.3433   -0.3433 0.0000 -1.2726
C4 0.0000 2.5450 0.4912   0.4912 0.0000 2.5450
C5 0.0000 -2.5450 0.4912   0.4912 0.0000 -2.5450
C6 0.0000 3.8124 -0.3484   -0.3484 0.0000 3.8124
C7 0.0000 -3.8124 -0.3484   -0.3484 0.0000 -3.8124
H8 -0.8781 0.0000 1.1520   1.1520 -0.8781 0.0000
H9 0.8781 0.0000 1.1520   1.1520 0.8781 -0.0000
H10 -0.8780 1.2732 -1.0056   -1.0056 -0.8780 1.2732
H11 0.8780 1.2732 -1.0056   -1.0056 0.8780 1.2732
H12 0.8780 -1.2732 -1.0056   -1.0056 0.8780 -1.2732
H13 -0.8780 -1.2732 -1.0056   -1.0056 -0.8780 -1.2732
H14 0.8776 2.5412 1.1523   1.1523 0.8776 2.5412
H15 -0.8776 2.5412 1.1523   1.1523 -0.8776 2.5412
H16 -0.8776 -2.5412 1.1523   1.1523 -0.8776 -2.5412
H17 0.8776 -2.5412 1.1523   1.1523 0.8776 -2.5412
H18 0.0000 4.7108 0.2788   0.2788 0.0000 4.7108
H19 0.8847 3.8571 -0.9953   -0.9953 0.8847 3.8571
H20 -0.8847 3.8571 -0.9953   -0.9953 -0.8847 3.8571
H21 0.0000 -4.7108 0.2788   0.2788 0.0000 -4.7108
H22 -0.8847 -3.8571 -0.9953   -0.9953 -0.8847 -3.8571
H23 0.8847 -3.8571 -0.9953   -0.9953 0.8847 -3.8571
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 1.5211 1.5211 2.5450 2.5450 3.9035 3.9035 1.0997 1.0997 2.1514 2.1514 2.1514 2.1514 2.7688 2.7688 2.7688 2.7688 4.7155 4.2268 4.2268 4.7155 4.2268 4.2268
C2 1.5211 2.5452 1.5216 3.9077 2.5398 5.0850 2.1509 2.1509 1.0998 1.0998 2.7732 2.7732 2.1485 2.1485 4.1895 4.1895 3.4940 2.8085 2.8085 6.0156 5.2461 5.2461
C3 1.5211 2.5452 3.9077 1.5216 5.0850 2.5398 2.1509 2.1509 2.7732 2.7732 1.0998 1.0998 4.1895 4.1895 2.1485 2.1485 6.0156 5.2461 5.2461 3.4940 2.8085 2.8085
C4 2.5450 1.5216 3.9077 5.0901 1.5202 6.4126 2.7722 2.7722 2.1514 2.1514 4.1940 4.1940 1.0988 1.0988 5.2035 5.2035 2.1761 2.1711 2.1711 7.2589 6.6317 6.6317
C5 2.5450 3.9077 1.5216 5.0901 6.4126 1.5202 2.7722 2.7722 4.1940 4.1940 2.1514 2.1514 5.2035 5.2035 1.0988 1.0988 7.2589 6.6317 6.6317 2.1761 2.1711 2.1711
C6 3.9035 2.5398 5.0850 1.5202 6.4126 7.6247 4.1901 4.1901 2.7659 2.7659 5.2025 5.2025 2.1537 2.1537 6.5871 6.5871 1.0957 1.0969 1.0969 8.5462 7.7473 7.7473
C7 3.9035 5.0850 2.5398 6.4126 1.5202 7.6247 4.1901 4.1901 5.2025 5.2025 2.7659 2.7659 6.5871 6.5871 2.1537 2.1537 8.5462 7.7473 7.7473 1.0957 1.0969 1.0969
H8 1.0997 2.1509 2.1509 2.7722 2.7722 4.1901 4.1901 1.7562 2.5052 3.0594 3.0594 2.5052 3.0887 2.5412 2.5412 3.0887 4.8708 4.7535 4.4145 4.8708 4.4145 4.7535
H9 1.0997 2.1509 2.1509 2.7722 2.7722 4.1901 4.1901 1.7562 3.0594 2.5052 2.5052 3.0594 2.5412 3.0887 3.0887 2.5412 4.8708 4.4145 4.7535 4.8708 4.7535 4.4145
H10 2.1514 1.0998 2.7732 2.1514 4.1940 2.7659 5.2025 2.5052 3.0594 1.7560 3.0932 2.5464 3.0572 2.5028 4.3825 4.7210 3.7732 3.1279 2.5839 6.1829 5.1303 5.4247
H11 2.1514 1.0998 2.7732 2.1514 4.1940 2.7659 5.2025 3.0594 2.5052 1.7560 2.5464 3.0932 2.5028 3.0572 4.7210 4.3825 3.7732 2.5839 3.1279 6.1829 5.4247 5.1303
H12 2.1514 2.7732 1.0998 4.1940 2.1514 5.2025 2.7659 3.0594 2.5052 3.0932 2.5464 1.7560 4.3825 4.7210 3.0572 2.5028 6.1829 5.1303 5.4247 3.7732 3.1279 2.5839
H13 2.1514 2.7732 1.0998 4.1940 2.1514 5.2025 2.7659 2.5052 3.0594 2.5464 3.0932 1.7560 4.7210 4.3825 2.5028 3.0572 6.1829 5.4247 5.1303 3.7732 2.5839 3.1279
H14 2.7688 2.1485 4.1895 1.0988 5.2035 2.1537 6.5871 3.0887 2.5412 3.0572 2.5028 4.3825 4.7210 1.7552 5.3769 5.0824 2.4981 2.5187 3.0740 7.3569 6.9754 6.7491
H15 2.7688 2.1485 4.1895 1.0988 5.2035 2.1537 6.5871 2.5412 3.0887 2.5028 3.0572 4.7210 4.3825 1.7552 5.0824 5.3769 2.4981 3.0740 2.5187 7.3569 6.7491 6.9754
H16 2.7688 4.1895 2.1485 5.2035 1.0988 6.5871 2.1537 2.5412 3.0887 4.3825 4.7210 3.0572 2.5028 5.3769 5.0824 1.7552 7.3569 6.9754 6.7491 2.4981 2.5187 3.0740
H17 2.7688 4.1895 2.1485 5.2035 1.0988 6.5871 2.1537 3.0887 2.5412 4.7210 4.3825 2.5028 3.0572 5.0824 5.3769 1.7552 7.3569 6.7491 6.9754 2.4981 3.0740 2.5187
H18 4.7155 3.4940 6.0156 2.1761 7.2589 1.0957 8.5462 4.8708 4.8708 3.7732 3.7732 6.1829 6.1829 2.4981 2.4981 7.3569 7.3569 1.7706 1.7706 9.4215 8.7071 8.7071
H19 4.2268 2.8085 5.2461 2.1711 6.6317 1.0969 7.7473 4.7535 4.4145 3.1279 2.5839 5.1303 5.4247 2.5187 3.0740 6.9754 6.7491 1.7706 1.7694 8.7071 7.9145 7.7142
H20 4.2268 2.8085 5.2461 2.1711 6.6317 1.0969 7.7473 4.4145 4.7535 2.5839 3.1279 5.4247 5.1303 3.0740 2.5187 6.7491 6.9754 1.7706 1.7694 8.7071 7.7142 7.9145
H21 4.7155 6.0156 3.4940 7.2589 2.1761 8.5462 1.0957 4.8708 4.8708 6.1829 6.1829 3.7732 3.7732 7.3569 7.3569 2.4981 2.4981 9.4215 8.7071 8.7071 1.7706 1.7706
H22 4.2268 5.2461 2.8085 6.6317 2.1711 7.7473 1.0969 4.4145 4.7535 5.1303 5.4247 3.1279 2.5839 6.9754 6.7491 2.5187 3.0740 8.7071 7.9145 7.7142 1.7706 1.7694
H23 4.2268 5.2461 2.8085 6.6317 2.1711 7.7473 1.0969 4.7535 4.4145 5.4247 5.1303 2.5839 3.1279 6.7491 6.9754 3.0740 2.5187 8.7071 7.7142 7.9145 1.7706 1.7694
Maximum atom distance is 9.4215Å 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 113.532 C1 C3 C5 113.532
C2 C1 C3 113.573 C2 C4 C6 113.221
C3 C5 C7 113.221
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.290 C1 C2 H11 109.290
C1 C3 H12 109.290 C1 C3 H13 109.290
C2 C1 H8 109.254 C2 C1 H9 109.254
C2 C4 H14 109.088 C2 C4 H15 109.088
C3 C1 H8 109.254 C3 C1 H9 109.254
C3 C5 H16 109.088 C3 C5 H17 109.088
C4 C2 H10 109.254 C4 C2 H11 109.254
C4 C6 H18 111.555 C4 C6 H19 111.082
C4 C6 H20 111.082 C5 C3 H12 109.254
C5 C3 H13 109.254 C5 C7 H21 111.555
C5 C7 H22 111.082 C5 C7 H23 111.082
C6 C4 H14 109.586 C6 C4 H15 109.586
C7 C5 H16 109.586 C7 C5 H17 109.586
H8 C1 H9 105.970 H10 C2 H11 105.943
H12 C3 H13 105.943 H14 C4 H15 106.016
H16 C5 H17 106.016 H18 C6 H19 107.709
H18 C6 H20 107.709 H19 C6 H20 107.522
H21 C7 H22 107.709 H21 C7 H23 107.709
H22 C7 H23 107.522

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