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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

CCD/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4965   0.4965 0.0000 0.0000
C2 0.0000 1.2778 -0.3446   -0.3446 0.0000 1.2778
C3 0.0000 -1.2778 -0.3446   -0.3446 0.0000 -1.2778
C4 0.0000 2.5565 0.4955   0.4955 0.0000 2.5565
C5 0.0000 -2.5565 0.4955   0.4955 0.0000 -2.5565
C6 0.0000 3.8278 -0.3539   -0.3539 0.0000 3.8278
C7 0.0000 -3.8278 -0.3539   -0.3539 0.0000 -3.8278
H8 -0.8799 0.0000 1.1582   1.1582 -0.8799 -0.0000
H9 0.8799 0.0000 1.1582   1.1582 0.8799 0.0000
H10 -0.8799 1.2786 -1.0065   -1.0065 -0.8799 1.2786
H11 0.8799 1.2786 -1.0065   -1.0065 0.8799 1.2786
H12 0.8799 -1.2786 -1.0065   -1.0065 0.8799 -1.2786
H13 -0.8799 -1.2786 -1.0065   -1.0065 -0.8799 -1.2786
H14 0.8793 2.5545 1.1562   1.1562 0.8793 2.5545
H15 -0.8793 2.5545 1.1562   1.1562 -0.8793 2.5545
H16 -0.8793 -2.5545 1.1562   1.1562 -0.8793 -2.5545
H17 0.8793 -2.5545 1.1562   1.1562 0.8793 -2.5545
H18 0.0000 4.7284 0.2720   0.2720 0.0000 4.7284
H19 0.8860 3.8675 -1.0002   -1.0002 0.8860 3.8675
H20 -0.8860 3.8675 -1.0002   -1.0002 -0.8860 3.8675
H21 0.0000 -4.7284 0.2720   0.2720 0.0000 -4.7284
H22 -0.8860 -3.8675 -1.0002   -1.0002 -0.8860 -3.8675
H23 0.8860 -3.8675 -1.0002   -1.0002 0.8860 -3.8675
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 1.5298 1.5298 2.5565 2.5565 3.9212 3.9212 1.1010 1.1010 2.1605 2.1605 2.1605 2.1605 2.7810 2.7810 2.7810 2.7810 4.7337 4.2406 4.2406 4.7337 4.2406 4.2406
C2 1.5298 2.5557 1.5299 3.9253 2.5500 5.1057 2.1600 2.1600 1.1010 1.1010 2.7834 2.7834 2.1577 2.1577 4.2087 4.2087 3.5052 2.8144 2.8144 6.0378 5.2620 5.2620
C3 1.5298 2.5557 3.9253 1.5299 5.1057 2.5500 2.1600 2.1600 2.7834 2.7834 1.1010 1.1010 4.2087 4.2087 2.1577 2.1577 6.0378 5.2620 5.2620 3.5052 2.8144 2.8144
C4 2.5565 1.5299 3.9253 5.1130 1.5290 6.4406 2.7837 2.7837 2.1594 2.1594 4.2116 4.2116 1.0999 1.0999 5.2280 5.2280 2.1834 2.1773 2.1773 7.2883 6.6550 6.6550
C5 2.5565 3.9253 1.5299 5.1130 6.4406 1.5290 2.7837 2.7837 4.2116 4.2116 2.1594 2.1594 5.2280 5.2280 1.0999 1.0999 7.2883 6.6550 6.6550 2.1834 2.1773 2.1773
C6 3.9212 2.5500 5.1057 1.5290 6.4406 7.6557 4.2087 4.2087 2.7747 2.7747 5.2226 5.2226 2.1622 2.1622 6.6173 6.6173 1.0967 1.0974 1.0974 8.5791 7.7731 7.7731
C7 3.9212 5.1057 2.5500 6.4406 1.5290 7.6557 4.2087 4.2087 5.2226 5.2226 2.7747 2.7747 6.6173 6.6173 2.1622 2.1622 8.5791 7.7731 7.7731 1.0967 1.0974 1.0974
H8 1.1010 2.1600 2.1600 2.7837 2.7837 4.2087 4.2087 1.7599 2.5141 3.0688 3.0688 2.5141 3.1017 2.5545 2.5545 3.1017 4.8905 4.7681 4.4290 4.8905 4.4290 4.7681
H9 1.1010 2.1600 2.1600 2.7837 2.7837 4.2087 4.2087 1.7599 3.0688 2.5141 2.5141 3.0688 2.5545 3.1017 3.1017 2.5545 4.8905 4.4290 4.7681 4.8905 4.7681 4.4290
H10 2.1605 1.1010 2.7834 2.1594 4.2116 2.7747 5.2226 2.5141 3.0688 1.7598 3.1042 2.5571 3.0660 2.5110 4.4011 4.7397 3.7829 3.1338 2.5889 6.2042 5.1460 5.4406
H11 2.1605 1.1010 2.7834 2.1594 4.2116 2.7747 5.2226 3.0688 2.5141 1.7598 2.5571 3.1042 2.5110 3.0660 4.7397 4.4011 3.7829 2.5889 3.1338 6.2042 5.4406 5.1460
H12 2.1605 2.7834 1.1010 4.2116 2.1594 5.2226 2.7747 3.0688 2.5141 3.1042 2.5571 1.7598 4.4011 4.7397 3.0660 2.5110 6.2042 5.1460 5.4406 3.7829 3.1338 2.5889
H13 2.1605 2.7834 1.1010 4.2116 2.1594 5.2226 2.7747 2.5141 3.0688 2.5571 3.1042 1.7598 4.7397 4.4011 2.5110 3.0660 6.2042 5.4406 5.1460 3.7829 2.5889 3.1338
H14 2.7810 2.1577 4.2087 1.0999 5.2280 2.1622 6.6173 3.1017 2.5545 3.0660 2.5110 4.4011 4.7397 1.7587 5.4033 5.1091 2.5061 2.5246 3.0806 7.3889 7.0006 6.7744
H15 2.7810 2.1577 4.2087 1.0999 5.2280 2.1622 6.6173 2.5545 3.1017 2.5110 3.0660 4.7397 4.4011 1.7587 5.1091 5.4033 2.5061 3.0806 2.5246 7.3889 6.7744 7.0006
H16 2.7810 4.2087 2.1577 5.2280 1.0999 6.6173 2.1622 2.5545 3.1017 4.4011 4.7397 3.0660 2.5110 5.4033 5.1091 1.7587 7.3889 7.0006 6.7744 2.5061 2.5246 3.0806
H17 2.7810 4.2087 2.1577 5.2280 1.0999 6.6173 2.1622 3.1017 2.5545 4.7397 4.4011 2.5110 3.0660 5.1091 5.4033 1.7587 7.3889 6.7744 7.0006 2.5061 3.0806 2.5246
H18 4.7337 3.5052 6.0378 2.1834 7.2883 1.0967 8.5791 4.8905 4.8905 3.7829 3.7829 6.2042 6.2042 2.5061 2.5061 7.3889 7.3889 1.7733 1.7733 9.4568 8.7346 8.7346
H19 4.2406 2.8144 5.2620 2.1773 6.6550 1.0974 7.7731 4.7681 4.4290 3.1338 2.5889 5.1460 5.4406 2.5246 3.0806 7.0006 6.7744 1.7733 1.7720 8.7346 7.9353 7.7350
H20 4.2406 2.8144 5.2620 2.1773 6.6550 1.0974 7.7731 4.4290 4.7681 2.5889 3.1338 5.4406 5.1460 3.0806 2.5246 6.7744 7.0006 1.7733 1.7720 8.7346 7.7350 7.9353
H21 4.7337 6.0378 3.5052 7.2883 2.1834 8.5791 1.0967 4.8905 4.8905 6.2042 6.2042 3.7829 3.7829 7.3889 7.3889 2.5061 2.5061 9.4568 8.7346 8.7346 1.7733 1.7733
H22 4.2406 5.2620 2.8144 6.6550 2.1773 7.7731 1.0974 4.4290 4.7681 5.1460 5.4406 3.1338 2.5889 7.0006 6.7744 2.5246 3.0806 8.7346 7.9353 7.7350 1.7733 1.7720
H23 4.2406 5.2620 2.8144 6.6550 2.1773 7.7731 1.0974 4.7681 4.4290 5.4406 5.1460 2.5889 3.1338 6.7744 7.0006 3.0806 2.5246 8.7346 7.7350 7.9353 1.7733 1.7720
Maximum atom distance is 9.4568Å 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 113.339 C1 C3 C5 113.339
C2 C1 C3 113.293 C2 C4 C6 112.946
C3 C5 C7 112.946
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.332 C1 C2 H11 109.332
C1 C3 H12 109.332 C1 C3 H13 109.332
C2 C1 H8 109.296 C2 C1 H9 109.296
C2 C4 H14 109.170 C2 C4 H15 109.170
C3 C1 H8 109.296 C3 C1 H9 109.296
C3 C5 H16 109.170 C3 C5 H17 109.170
C4 C2 H10 109.241 C4 C2 H11 109.241
C4 C6 H18 111.452 C4 C6 H19 110.928
C4 C6 H20 110.928 C5 C3 H12 109.241
C5 C3 H13 109.241 C5 C7 H21 111.452
C5 C7 H22 110.928 C5 C7 H23 110.928
C6 C4 H14 109.583 C6 C4 H15 109.583
C7 C5 H16 109.583 C7 C5 H17 109.583
H8 C1 H9 106.112 H10 C2 H11 106.101
H12 C3 H13 106.101 H14 C4 H15 106.162
H16 C5 H17 106.162 H18 C6 H19 107.845
H18 C6 H20 107.845 H19 C6 H20 107.682
H21 C7 H22 107.845 H21 C7 H23 107.845
H22 C7 H23 107.682

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