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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

B2PLYP=FULL/6-31G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0012 0.7648 0.0000   0.6472 -0.4076 0.0000
C2 -0.0012 -0.7648 0.0000   -0.6472 0.4076 0.0000
C3 -1.4017 1.3745 0.0000   0.4131 -1.9192 0.0000
C4 1.4017 -1.3745 0.0000   -0.4131 1.9192 0.0000
C5 -1.4017 2.9039 0.0000   1.7060 -2.7362 0.0000
C6 1.4017 -2.9039 0.0000   -1.7060 2.7362 0.0000
C7 -2.8046 3.5131 0.0000   1.4716 -4.2476 0.0000
C8 2.8046 -3.5131 0.0000   -1.4716 4.2476 0.0000
C9 -2.7940 5.0410 0.0000   2.7689 -5.0549 0.0000
C10 2.7940 -5.0410 0.0000   -2.7689 5.0549 0.0000
H11 0.5523 1.1255 0.8762   1.2465 -0.1344 0.8762
H12 0.5523 1.1255 -0.8762   1.2465 -0.1344 -0.8762
H13 -0.5523 -1.1255 0.8762   -1.2465 0.1344 0.8762
H14 -0.5523 -1.1255 -0.8762   -1.2465 0.1344 -0.8762
H15 -1.9526 1.0132 -0.8762   -0.1865 -2.1919 -0.8762
H16 -1.9526 1.0132 0.8762   -0.1865 -2.1919 0.8762
H17 1.9526 -1.0132 -0.8762   0.1865 2.1919 -0.8762
H18 1.9526 -1.0132 0.8762   0.1865 2.1919 0.8762
H19 -0.8512 3.2660 0.8762   2.3062 -2.4643 0.8762
H20 -0.8512 3.2660 -0.8762   2.3062 -2.4643 -0.8762
H21 0.8512 -3.2660 0.8762   -2.3062 2.4643 0.8762
H22 0.8512 -3.2660 -0.8762   -2.3062 2.4643 -0.8762
H23 -3.3538 3.1509 -0.8755   0.8720 -4.5184 -0.8755
H24 -3.3538 3.1509 0.8755   0.8720 -4.5184 0.8755
H25 3.3538 -3.1509 -0.8755   -0.8720 4.5184 -0.8755
H26 3.3538 -3.1509 0.8755   -0.8720 4.5184 0.8755
H27 -3.8068 5.4482 0.0000   2.5721 -6.1286 0.0000
H28 -2.2785 5.4291 0.8815   3.3723 -4.8263 0.8815
H29 -2.2785 5.4291 -0.8815   3.3723 -4.8263 -0.8815
H30 3.8068 -5.4482 0.0000   -2.5721 6.1286 0.0000
H31 2.2785 -5.4291 0.8815   -3.3723 4.8263 0.8815
H32 2.2785 -5.4291 -0.8815   -3.3723 4.8263 -0.8815
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 1.5297 1.5296 2.5570 2.5581 3.9270 3.9275 5.1147 5.1087 6.4427 1.0962 1.0962 2.1558 2.1558 2.1556 2.1556 2.7815 2.7815 2.7839 2.7839 4.2117 4.2117 4.2091 4.2091 5.2287 5.2287 6.0362 5.2658 5.2658 7.2860 6.6579 6.6579
C2 1.5297 2.5570 1.5296 3.9270 2.5581 5.1147 3.9275 6.4427 5.1087 2.1558 2.1558 1.0962 1.0962 2.7815 2.7815 2.1556 2.1556 4.2117 4.2117 2.7839 2.7839 5.2287 5.2287 4.2091 4.2091 7.2860 6.6579 6.6579 6.0362 5.2658 5.2658
C3 1.5296 2.5570 3.9263 1.5294 5.1150 2.5577 6.4484 3.9220 7.6657 2.1559 2.1559 2.7820 2.7820 1.0962 1.0962 4.2095 4.2095 2.1561 2.1561 5.2324 5.2324 2.7808 2.7808 6.6228 6.6228 4.7308 4.2409 4.2409 8.5836 7.7852 7.7852
C4 2.5570 1.5296 3.9263 5.1150 1.5294 6.4484 2.5577 7.6657 3.9220 2.7820 2.7820 2.1559 2.1559 4.2095 4.2095 1.0962 1.0962 5.2324 5.2324 2.1561 2.1561 6.6228 6.6228 2.7808 2.7808 8.5836 7.7852 7.7852 4.7308 4.2409 4.2409
C5 2.5581 3.9270 1.5294 5.1150 6.4490 1.5295 7.6727 2.5507 8.9848 2.7836 2.7836 4.2102 4.2102 2.1554 2.1554 5.2309 5.2309 1.0963 1.0963 6.6266 6.6266 2.1537 2.1537 7.7487 7.7487 3.5012 2.8147 2.8147 9.8431 9.1520 9.1520
C6 3.9270 2.5581 5.1150 1.5294 6.4490 7.6727 1.5295 8.9848 2.5507 4.2102 4.2102 2.7836 2.7836 5.2309 5.2309 2.1554 2.1554 6.6266 6.6266 1.0963 1.0963 7.7487 7.7487 2.1537 2.1537 9.8431 9.1520 9.1520 3.5012 2.8147 2.8147
C7 3.9275 5.1147 2.5577 6.4484 1.5295 7.6727 8.9906 1.5280 10.2234 4.2115 4.2115 5.2304 5.2304 2.7826 2.7826 6.6246 6.6246 2.1551 2.1551 7.7517 7.7517 1.0951 1.0951 9.1160 9.1160 2.1793 2.1737 2.1737 11.1363 10.3236 10.3236
C8 5.1147 3.9275 6.4484 2.5577 7.6727 1.5295 8.9906 10.2234 1.5280 5.2304 5.2304 4.2115 4.2115 6.6246 6.6246 2.7826 2.7826 7.7517 7.7517 2.1551 2.1551 9.1160 9.1160 1.0951 1.0951 11.1363 10.3236 10.3236 2.1793 2.1737 2.1737
C9 5.1087 6.4427 3.9220 7.6657 2.5507 8.9848 1.5280 10.2234 11.5271 5.2246 5.2246 6.6196 6.6196 4.2070 4.2070 7.7429 7.7429 2.7736 2.7736 9.1139 9.1139 2.1569 2.1569 10.2796 10.2796 1.0916 1.0925 1.0925 12.3934 11.6675 11.6675
C10 6.4427 5.1087 7.6657 3.9220 8.9848 2.5507 10.2234 1.5280 11.5271 6.6196 6.6196 5.2246 5.2246 7.7429 7.7429 4.2070 4.2070 9.1139 9.1139 2.7736 2.7736 10.2796 10.2796 2.1569 2.1569 12.3934 11.6675 11.6675 1.0916 1.0925 1.0925
H11 1.0962 2.1558 2.1559 2.7820 2.7836 4.2102 4.2115 5.2304 5.2246 6.6196 1.7525 2.5074 3.0591 3.0590 2.5073 3.0994 2.5564 2.5596 3.1020 4.4017 4.7377 4.7359 4.4000 5.4042 5.1124 6.2012 5.1511 5.4427 7.3874 6.7781 7.0023
H12 1.0962 2.1558 2.1559 2.7820 2.7836 4.2102 4.2115 5.2304 5.2246 6.6196 1.7525 3.0591 2.5074 2.5073 3.0590 2.5564 3.0994 3.1020 2.5596 4.7377 4.4017 4.4000 4.7359 5.1124 5.4042 6.2012 5.4427 5.1511 7.3874 7.0023 6.7781
H13 2.1558 1.0962 2.7820 2.1559 4.2102 2.7836 5.2304 4.2115 6.6196 5.2246 2.5074 3.0591 1.7525 3.0994 2.5564 3.0590 2.5073 4.4017 4.7377 2.5596 3.1020 5.4042 5.1124 4.7359 4.4000 7.3874 6.7781 7.0023 6.2012 5.1511 5.4427
H14 2.1558 1.0962 2.7820 2.1559 4.2102 2.7836 5.2304 4.2115 6.6196 5.2246 3.0591 2.5074 1.7525 2.5564 3.0994 2.5073 3.0590 4.7377 4.4017 3.1020 2.5596 5.1124 5.4042 4.4000 4.7359 7.3874 7.0023 6.7781 6.2012 5.4427 5.1511
H15 2.1556 2.7815 1.0962 4.2095 2.1554 5.2309 2.7826 6.6246 4.2070 7.7429 3.0590 2.5073 3.0994 2.5564 1.7524 4.3996 4.7357 3.0592 2.5076 5.4078 5.1160 2.5560 3.0987 6.7452 6.9689 4.8862 4.7640 4.4279 8.6999 7.9053 7.7074
H16 2.1556 2.7815 1.0962 4.2095 2.1554 5.2309 2.7826 6.6246 4.2070 7.7429 2.5073 3.0590 2.5564 3.0994 1.7524 4.7357 4.3996 2.5076 3.0592 5.1160 5.4078 3.0987 2.5560 6.9689 6.7452 4.8862 4.4279 4.7640 8.6999 7.7074 7.9053
H17 2.7815 2.1556 4.2095 1.0962 5.2309 2.1554 6.6246 2.7826 7.7429 4.2070 3.0994 2.5564 3.0590 2.5073 4.3996 4.7357 1.7524 5.4078 5.1160 3.0592 2.5076 6.7452 6.9689 2.5560 3.0987 8.6999 7.9053 7.7074 4.8862 4.7640 4.4279
H18 2.7815 2.1556 4.2095 1.0962 5.2309 2.1554 6.6246 2.7826 7.7429 4.2070 2.5564 3.0994 2.5073 3.0590 4.7357 4.3996 1.7524 5.1160 5.4078 2.5076 3.0592 6.9689 6.7452 3.0987 2.5560 8.6999 7.7074 7.9053 4.8862 4.4279 4.7640
H19 2.7839 4.2117 2.1561 5.2324 1.0963 6.6266 2.1551 7.7517 2.7736 9.1139 2.5596 3.1020 4.4017 4.7377 3.0592 2.5076 5.4078 5.1160 1.7523 6.7502 6.9740 3.0569 2.5052 7.8694 7.6720 3.7769 2.5915 3.1313 9.9198 9.2412 9.4069
H20 2.7839 4.2117 2.1561 5.2324 1.0963 6.6266 2.1551 7.7517 2.7736 9.1139 3.1020 2.5596 4.7377 4.4017 2.5076 3.0592 5.1160 5.4078 1.7523 6.9740 6.7502 2.5052 3.0569 7.6720 7.8694 3.7769 3.1313 2.5915 9.9198 9.4069 9.2412
H21 4.2117 2.7839 5.2324 2.1561 6.6266 1.0963 7.7517 2.1551 9.1139 2.7736 4.4017 4.7377 2.5596 3.1020 5.4078 5.1160 3.0592 2.5076 6.7502 6.9740 1.7523 7.8694 7.6720 3.0569 2.5052 9.9198 9.2412 9.4069 3.7769 2.5915 3.1313
H22 4.2117 2.7839 5.2324 2.1561 6.6266 1.0963 7.7517 2.1551 9.1139 2.7736 4.7377 4.4017 3.1020 2.5596 5.1160 5.4078 2.5076 3.0592 6.9740 6.7502 1.7523 7.6720 7.8694 2.5052 3.0569 9.9198 9.4069 9.2412 3.7769 3.1313 2.5915
H23 4.2091 5.2287 2.7808 6.6228 2.1537 7.7487 1.0951 9.1160 2.1569 10.2796 4.7359 4.4000 5.4042 5.1124 2.5560 3.0987 6.7452 6.9689 3.0569 2.5052 7.8694 7.6720 1.7510 9.2036 9.3687 2.4999 3.0714 2.5192 11.2244 10.4128 10.2635
H24 4.2091 5.2287 2.7808 6.6228 2.1537 7.7487 1.0951 9.1160 2.1569 10.2796 4.4000 4.7359 5.1124 5.4042 3.0987 2.5560 6.9689 6.7452 2.5052 3.0569 7.6720 7.8694 1.7510 9.3687 9.2036 2.4999 2.5192 3.0714 11.2244 10.2635 10.4128
H25 5.2287 4.2091 6.6228 2.7808 7.7487 2.1537 9.1160 1.0951 10.2796 2.1569 5.4042 5.1124 4.7359 4.4000 6.7452 6.9689 2.5560 3.0987 7.8694 7.6720 3.0569 2.5052 9.2036 9.3687 1.7510 11.2244 10.4128 10.2635 2.4999 3.0714 2.5192
H26 5.2287 4.2091 6.6228 2.7808 7.7487 2.1537 9.1160 1.0951 10.2796 2.1569 5.1124 5.4042 4.4000 4.7359 6.9689 6.7452 3.0987 2.5560 7.6720 7.8694 2.5052 3.0569 9.3687 9.2036 1.7510 11.2244 10.2635 10.4128 2.4999 2.5192 3.0714
H27 6.0362 7.2860 4.7308 8.5836 3.5012 9.8431 2.1793 11.1363 1.0916 12.3934 6.2012 6.2012 7.3874 7.3874 4.8862 4.8862 8.6999 8.6999 3.7769 3.7769 9.9198 9.9198 2.4999 2.4999 11.2244 11.2244 1.7645 1.7645 13.2929 12.4949 12.4949
H28 5.2658 6.6579 4.2409 7.7852 2.8147 9.1520 2.1737 10.3236 1.0925 11.6675 5.1511 5.4427 6.7781 7.0023 4.7640 4.4279 7.9053 7.7074 2.5915 3.1313 9.2412 9.4069 3.0714 2.5192 10.4128 10.2635 1.7645 1.7630 12.4949 11.7756 11.9069
H29 5.2658 6.6579 4.2409 7.7852 2.8147 9.1520 2.1737 10.3236 1.0925 11.6675 5.4427 5.1511 7.0023 6.7781 4.4279 4.7640 7.7074 7.9053 3.1313 2.5915 9.4069 9.2412 2.5192 3.0714 10.2635 10.4128 1.7645 1.7630 12.4949 11.9069 11.7756
H30 7.2860 6.0362 8.5836 4.7308 9.8431 3.5012 11.1363 2.1793 12.3934 1.0916 7.3874 7.3874 6.2012 6.2012 8.6999 8.6999 4.8862 4.8862 9.9198 9.9198 3.7769 3.7769 11.2244 11.2244 2.4999 2.4999 13.2929 12.4949 12.4949 1.7645 1.7645
H31 6.6579 5.2658 7.7852 4.2409 9.1520 2.8147 10.3236 2.1737 11.6675 1.0925 6.7781 7.0023 5.1511 5.4427 7.9053 7.7074 4.7640 4.4279 9.2412 9.4069 2.5915 3.1313 10.4128 10.2635 3.0714 2.5192 12.4949 11.7756 11.9069 1.7645 1.7630
H32 6.6579 5.2658 7.7852 4.2409 9.1520 2.8147 10.3236 2.1737 11.6675 1.0925 7.0023 6.7781 5.4427 5.1511 7.7074 7.9053 4.4279 4.7640 9.4069 9.2412 3.1313 2.5915 10.2635 10.4128 2.5192 3.0714 12.4949 11.9069 11.7756 1.7645 1.7630
Maximum atom distance is 13.2929Å 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 113.397 C1 C3 C5 113.487
C2 C1 C3 113.397 C2 C4 C6 113.487
C3 C5 C7 113.471 C4 C6 C8 113.471
C5 C7 C9 113.075 C6 C8 C10 113.075
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.258 C1 C2 H14 109.258
C1 C3 H15 109.240 C1 C3 H16 109.240
C2 C1 H11 109.258 C2 C1 H12 109.258
C2 C4 H17 109.240 C2 C4 H18 109.240
C3 C1 H11 109.265 C3 C1 H12 109.265
C3 C5 H19 109.288 C3 C5 H20 109.288
C4 C2 H13 109.265 C4 C2 H14 109.265
C4 C6 H21 109.288 C4 C6 H22 109.288
C5 C3 H15 109.241 C5 C3 H16 109.241
C5 C7 H23 109.165 C5 C7 H24 109.165
C6 C4 H17 109.241 C6 C4 H18 109.241
C6 C8 H25 109.165 C6 C8 H26 109.165
C7 C5 H19 109.210 C7 C5 H20 109.210
C7 C9 H27 111.506 C7 C9 H28 111.005
C7 C9 H29 111.005 C8 C6 H21 109.210
C8 C6 H22 109.210 C8 C10 H30 111.506
C8 C10 H31 111.005 C8 C10 H32 111.005
C9 C7 H23 109.521 C9 C7 H24 109.521
C10 C8 H25 109.521 C10 C8 H26 109.521
H11 C1 H12 106.142 H13 C2 H14 106.142
H15 C3 H16 106.127 H17 C4 H18 106.127
H19 C5 H20 106.112 H21 C6 H22 106.112
H23 C7 H24 106.158 H25 C8 H26 106.158
H27 C9 H28 107.781 H27 C9 H29 107.781
H28 C9 H29 107.590 H30 C10 H31 107.781
H30 C10 H32 107.781 H31 C10 H32 107.590

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