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Geometry for C10H22 (Decane) 1AG C2H

1910171554
InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3 INChIKey=DIOQZVSQGTUSAI-UHFFFAOYSA-N

PBEPBEultrafine/6-31G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7674 0.0000   0.6488 -0.4098 0.0000
C2 -0.0000 -0.7674 0.0000   -0.6488 0.4098 0.0000
C3 -1.4056 1.3840 0.0000   0.4194 -1.9275 0.0000
C4 1.4056 -1.3840 0.0000   -0.4194 1.9275 0.0000
C5 -1.4056 2.9188 0.0000   1.7169 -2.7472 0.0000
C6 1.4056 -2.9188 0.0000   -1.7169 2.7472 0.0000
C7 -2.8111 3.5360 0.0000   1.4880 -4.2651 0.0000
C8 2.8111 -3.5360 0.0000   -1.4880 4.2651 0.0000
C9 -2.7999 5.0686 0.0000   2.7897 -5.0743 0.0000
C10 2.7999 -5.0686 0.0000   -2.7897 5.0743 0.0000
H11 0.5595 1.1329 0.8833   1.2566 -0.1321 0.8833
H12 0.5595 1.1329 -0.8833   1.2566 -0.1321 -0.8833
H13 -0.5595 -1.1329 0.8833   -1.2566 0.1321 0.8833
H14 -0.5595 -1.1329 -0.8833   -1.2566 0.1321 -0.8833
H15 -1.9650 1.0185 -0.8833   -0.1884 -2.2053 -0.8833
H16 -1.9650 1.0185 0.8833   -0.1884 -2.2053 0.8833
H17 1.9650 -1.0185 -0.8833   0.1884 2.2053 -0.8833
H18 1.9650 -1.0185 0.8833   0.1884 2.2053 0.8833
H19 -0.8465 3.2852 0.8833   2.3253 -2.4703 0.8833
H20 -0.8465 3.2852 -0.8833   2.3253 -2.4703 -0.8833
H21 0.8465 -3.2852 0.8833   -2.3253 2.4703 0.8833
H22 0.8465 -3.2852 -0.8833   -2.3253 2.4703 -0.8833
H23 -3.3685 3.1692 -0.8827   0.8802 -4.5405 -0.8827
H24 -3.3685 3.1692 0.8827   0.8802 -4.5405 0.8827
H25 3.3685 -3.1692 -0.8827   -0.8802 4.5405 -0.8827
H26 3.3685 -3.1692 0.8827   -0.8802 4.5405 0.8827
H27 -3.8212 5.4834 0.0000   2.5949 -6.1592 0.0000
H28 -2.2791 5.4636 0.8891   3.4018 -4.8449 0.8891
H29 -2.2791 5.4636 -0.8891   3.4018 -4.8449 -0.8891
H30 3.8212 -5.4834 0.0000   -2.5949 6.1592 0.0000
H31 2.2791 -5.4636 0.8891   -3.4018 4.8449 0.8891
H32 2.2791 -5.4636 -0.8891   -3.4018 4.8449 -0.8891
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22 H23 H24 H25 H26 H27 H28 H29 H30 H31 H32
C1 1.5348 1.5349 2.5699 2.5698 3.9451 3.9455 5.1402 5.1323 6.4729 1.1076 1.1076 2.1690 2.1690 2.1690 2.1690 2.7984 2.7984 2.7993 2.7993 4.2333 4.2333 4.2303 4.2303 5.2558 5.2558 6.0698 5.2952 5.2952 7.3262 6.6941 6.6941
C2 1.5348 2.5699 1.5349 3.9451 2.5698 5.1402 3.9455 6.4729 5.1323 2.1690 2.1690 1.1076 1.1076 2.7984 2.7984 2.1690 2.1690 4.2333 4.2333 2.7993 2.7993 5.2558 5.2558 4.2303 4.2303 7.3262 6.6941 6.6941 6.0698 5.2952 5.2952
C3 1.5349 2.5699 3.9452 1.5348 5.1397 2.5703 6.4797 3.9396 7.7021 2.1690 2.1690 2.7984 2.7984 1.1076 1.1076 4.2324 4.2324 2.1697 2.1697 5.2587 5.2587 2.7963 2.7963 6.6561 6.6561 4.7581 4.2658 4.2658 8.6302 7.8267 7.8267
C4 2.5699 1.5349 3.9452 5.1397 1.5348 6.4797 2.5703 7.7021 3.9396 2.7984 2.7984 2.1690 2.1690 4.2324 4.2324 1.1076 1.1076 5.2587 5.2587 2.1697 2.1697 6.6561 6.6561 2.7963 2.7963 8.6302 7.8267 7.8267 4.7581 4.2658 4.2658
C5 2.5698 3.9451 1.5348 5.1397 6.4792 1.5350 7.7100 2.5624 9.0269 2.7984 2.7984 4.2323 4.2323 2.1689 2.1689 5.2577 5.2577 1.1077 1.1077 6.6590 6.6590 2.1668 2.1668 7.7869 7.7869 3.5231 2.8337 2.8337 9.8952 9.1996 9.1996
C6 3.9451 2.5698 5.1397 1.5348 6.4792 7.7100 1.5350 9.0269 2.5624 4.2323 4.2323 2.7984 2.7984 5.2577 5.2577 2.1689 2.1689 6.6590 6.6590 1.1077 1.1077 7.7869 7.7869 2.1668 2.1668 9.8952 9.1996 9.1996 3.5231 2.8337 2.8337
C7 3.9455 5.1402 2.5703 6.4797 1.5350 7.7100 9.0344 1.5327 10.2724 4.2327 4.2327 5.2582 5.2582 2.7989 2.7989 6.6584 6.6584 2.1686 2.1686 7.7902 7.7902 1.1066 1.1066 9.1612 9.1612 2.1938 2.1885 2.1885 11.1953 10.3775 10.3775
C8 5.1402 3.9455 6.4797 2.5703 7.7100 1.5350 9.0344 10.2724 1.5327 5.2582 5.2582 4.2327 4.2327 6.6584 6.6584 2.7989 2.7989 7.7902 7.7902 2.1686 2.1686 9.1612 9.1612 1.1066 1.1066 11.1953 10.3775 10.3775 2.1938 2.1885 2.1885
C9 5.1323 6.4729 3.9396 7.7021 2.5624 9.0269 1.5327 10.2724 11.5811 5.2494 5.2494 6.6527 6.6527 4.2286 4.2286 7.7806 7.7806 2.7886 2.7886 9.1577 9.1577 2.1703 2.1703 10.3292 10.3292 1.1023 1.1035 1.1035 12.4573 11.7267 11.7267
C10 6.4729 5.1323 7.7021 3.9396 9.0269 2.5624 10.2724 1.5327 11.5811 6.6527 6.6527 5.2494 5.2494 7.7806 7.7806 4.2286 4.2286 9.1577 9.1577 2.7886 2.7886 10.3292 10.3292 2.1703 2.1703 12.4573 11.7267 11.7267 1.1023 1.1035 1.1035
H11 1.1076 2.1690 2.1690 2.7984 2.7984 4.2323 4.2327 5.2582 5.2494 6.6527 1.7666 2.5271 3.0833 3.0834 2.5271 3.1185 2.5698 2.5709 3.1193 4.4275 4.7669 4.7639 4.4245 5.4330 5.1380 6.2368 5.1781 5.4730 7.4293 6.8170 7.0436
H12 1.1076 2.1690 2.1690 2.7984 2.7984 4.2323 4.2327 5.2582 5.2494 6.6527 1.7666 3.0833 2.5271 2.5271 3.0834 2.5698 3.1185 3.1193 2.5709 4.7669 4.4275 4.4245 4.7639 5.1380 5.4330 6.2368 5.4730 5.1781 7.4293 7.0436 6.8170
H13 2.1690 1.1076 2.7984 2.1690 4.2323 2.7984 5.2582 4.2327 6.6527 5.2494 2.5271 3.0833 1.7666 3.1185 2.5698 3.0834 2.5271 4.4275 4.7669 2.5709 3.1193 5.4330 5.1380 4.7639 4.4245 7.4293 6.8170 7.0436 6.2368 5.1781 5.4730
H14 2.1690 1.1076 2.7984 2.1690 4.2323 2.7984 5.2582 4.2327 6.6527 5.2494 3.0833 2.5271 1.7666 2.5698 3.1185 2.5271 3.0834 4.7669 4.4275 3.1193 2.5709 5.1380 5.4330 4.4245 4.7639 7.4293 7.0436 6.8170 6.2368 5.4730 5.1781
H15 2.1690 2.7984 1.1076 4.2324 2.1689 5.2577 2.7989 6.6584 4.2286 7.7806 3.0834 2.5271 3.1185 2.5698 1.7666 4.4266 4.7661 3.0838 2.5277 5.4358 5.1407 2.5682 3.1168 6.7812 7.0074 4.9153 4.7958 4.4562 8.7484 7.9481 7.7479
H16 2.1690 2.7984 1.1076 4.2324 2.1689 5.2577 2.7989 6.6584 4.2286 7.7806 2.5271 3.0834 2.5698 3.1185 1.7666 4.7661 4.4266 2.5277 3.0838 5.1407 5.4358 3.1168 2.5682 7.0074 6.7812 4.9153 4.4562 4.7958 8.7484 7.7479 7.9481
H17 2.7984 2.1690 4.2324 1.1076 5.2577 2.1689 6.6584 2.7989 7.7806 4.2286 3.1185 2.5698 3.0834 2.5271 4.4266 4.7661 1.7666 5.4358 5.1407 3.0838 2.5277 6.7812 7.0074 2.5682 3.1168 8.7484 7.9481 7.7479 4.9153 4.7958 4.4562
H18 2.7984 2.1690 4.2324 1.1076 5.2577 2.1689 6.6584 2.7989 7.7806 4.2286 2.5698 3.1185 2.5271 3.0834 4.7661 4.4266 1.7666 5.1407 5.4358 2.5277 3.0838 7.0074 6.7812 3.1168 2.5682 8.7484 7.7479 7.9481 4.9153 4.4562 4.7958
H19 2.7993 4.2333 2.1697 5.2587 1.1077 6.6590 2.1686 7.7902 2.7886 9.1577 2.5709 3.1193 4.4275 4.7669 3.0838 2.5277 5.4358 5.1407 1.7666 6.7851 7.0113 3.0811 2.5247 7.9086 7.7089 3.8027 2.6073 3.1526 9.9728 9.2904 9.4580
H20 2.7993 4.2333 2.1697 5.2587 1.1077 6.6590 2.1686 7.7902 2.7886 9.1577 3.1193 2.5709 4.7669 4.4275 2.5277 3.0838 5.1407 5.4358 1.7666 7.0113 6.7851 2.5247 3.0811 7.7089 7.9086 3.8027 3.1526 2.6073 9.9728 9.4580 9.2904
H21 4.2333 2.7993 5.2587 2.1697 6.6590 1.1077 7.7902 2.1686 9.1577 2.7886 4.4275 4.7669 2.5709 3.1193 5.4358 5.1407 3.0838 2.5277 6.7851 7.0113 1.7666 7.9086 7.7089 3.0811 2.5247 9.9728 9.2904 9.4580 3.8027 2.6073 3.1526
H22 4.2333 2.7993 5.2587 2.1697 6.6590 1.1077 7.7902 2.1686 9.1577 2.7886 4.7669 4.4275 3.1193 2.5709 5.1407 5.4358 2.5277 3.0838 7.0113 6.7851 1.7666 7.7089 7.9086 2.5247 3.0811 9.9728 9.4580 9.2904 3.8027 3.1526 2.6073
H23 4.2303 5.2558 2.7963 6.6561 2.1668 7.7869 1.1066 9.1612 2.1703 10.3292 4.7639 4.4245 5.4330 5.1380 2.5682 3.1168 6.7812 7.0074 3.0811 2.5247 7.9086 7.7089 1.7654 9.2501 9.4171 2.5178 3.0969 2.5399 11.2845 10.4672 10.3161
H24 4.2303 5.2558 2.7963 6.6561 2.1668 7.7869 1.1066 9.1612 2.1703 10.3292 4.4245 4.7639 5.1380 5.4330 3.1168 2.5682 7.0074 6.7812 2.5247 3.0811 7.7089 7.9086 1.7654 9.4171 9.2501 2.5178 2.5399 3.0969 11.2845 10.3161 10.4672
H25 5.2558 4.2303 6.6561 2.7963 7.7869 2.1668 9.1612 1.1066 10.3292 2.1703 5.4330 5.1380 4.7639 4.4245 6.7812 7.0074 2.5682 3.1168 7.9086 7.7089 3.0811 2.5247 9.2501 9.4171 1.7654 11.2845 10.4672 10.3161 2.5178 3.0969 2.5399
H26 5.2558 4.2303 6.6561 2.7963 7.7869 2.1668 9.1612 1.1066 10.3292 2.1703 5.1380 5.4330 4.4245 4.7639 7.0074 6.7812 3.1168 2.5682 7.7089 7.9086 2.5247 3.0811 9.4171 9.2501 1.7654 11.2845 10.3161 10.4672 2.5178 2.5399 3.0969
H27 6.0698 7.3262 4.7581 8.6302 3.5231 9.8952 2.1938 11.1953 1.1023 12.4573 6.2368 6.2368 7.4293 7.4293 4.9153 4.9153 8.7484 8.7484 3.8027 3.8027 9.9728 9.9728 2.5178 2.5178 11.2845 11.2845 1.7802 1.7802 13.3669 12.5635 12.5635
H28 5.2952 6.6941 4.2658 7.8267 2.8337 9.1996 2.1885 10.3775 1.1035 11.7267 5.1781 5.4730 6.8170 7.0436 4.7958 4.4562 7.9481 7.7479 2.6073 3.1526 9.2904 9.4580 3.0969 2.5399 10.4672 10.3161 1.7802 1.7782 12.5635 11.8399 11.9727
H29 5.2952 6.6941 4.2658 7.8267 2.8337 9.1996 2.1885 10.3775 1.1035 11.7267 5.4730 5.1781 7.0436 6.8170 4.4562 4.7958 7.7479 7.9481 3.1526 2.6073 9.4580 9.2904 2.5399 3.0969 10.3161 10.4672 1.7802 1.7782 12.5635 11.9727 11.8399
H30 7.3262 6.0698 8.6302 4.7581 9.8952 3.5231 11.1953 2.1938 12.4573 1.1023 7.4293 7.4293 6.2368 6.2368 8.7484 8.7484 4.9153 4.9153 9.9728 9.9728 3.8027 3.8027 11.2845 11.2845 2.5178 2.5178 13.3669 12.5635 12.5635 1.7802 1.7802
H31 6.6941 5.2952 7.8267 4.2658 9.1996 2.8337 10.3775 2.1885 11.7267 1.1035 6.8170 7.0436 5.1781 5.4730 7.9481 7.7479 4.7958 4.4562 9.2904 9.4580 2.6073 3.1526 10.4672 10.3161 3.0969 2.5399 12.5635 11.8399 11.9727 1.7802 1.7782
H32 6.6941 5.2952 7.8267 4.2658 9.1996 2.8337 10.3775 2.1885 11.7267 1.1035 7.0436 6.8170 5.4730 5.1781 7.7479 7.9481 4.4562 4.7958 9.4580 9.2904 3.1526 2.6073 10.3161 10.4672 2.5399 3.0969 12.5635 11.9727 11.8399 1.7802 1.7782
Maximum atom distance is 13.3669Å between atoms H27 and H30.
picture of Decane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 113.684 C1 C3 C5 113.686
C2 C1 C3 113.684 C2 C4 C6 113.686
C3 C5 C7 113.708 C4 C6 C8 113.708
C5 C7 C9 113.291 C6 C8 C10 113.291
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.269 C1 C2 H14 109.269
C1 C3 H15 109.267 C1 C3 H16 109.267
C2 C1 H11 109.269 C2 C1 H12 109.269
C2 C4 H17 109.267 C2 C4 H18 109.267
C3 C1 H11 109.269 C3 C1 H12 109.269
C3 C5 H19 109.319 C3 C5 H20 109.319
C4 C2 H13 109.269 C4 C2 H14 109.269
C4 C6 H21 109.319 C4 C6 H22 109.319
C5 C3 H15 109.269 C5 C3 H16 109.269
C5 C7 H23 109.149 C5 C7 H24 109.149
C6 C4 H17 109.269 C6 C4 H18 109.269
C6 C8 H25 109.149 C6 C8 H26 109.149
C7 C5 H19 109.214 C7 C5 H20 109.214
C7 C9 H27 111.682 C7 C9 H28 111.184
C7 C9 H29 111.184 C8 C6 H21 109.214
C8 C6 H22 109.214 C8 C10 H30 111.682
C8 C10 H31 111.184 C8 C10 H32 111.184
C9 C7 H23 109.578 C9 C7 H24 109.578
C10 C8 H25 109.578 C10 C8 H26 109.578
H11 C1 H12 105.780 H13 C2 H14 105.780
H15 C3 H16 105.781 H17 C4 H18 105.781
H19 C5 H20 105.761 H21 C6 H22 105.761
H23 C7 H24 105.823 H25 C8 H26 105.823
H27 C9 H28 107.616 H27 C9 H29 107.616
H28 C9 H29 107.353 H30 C10 H31 107.616
H30 C10 H32 107.616 H31 C10 H32 107.353

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