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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

B3LYP/6-31+G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0021 0.7673 0.0000   0.6529 -0.4031 0.0000
C2 -0.0021 -0.7673 0.0000   -0.6529 0.4031 0.0000
C3 -1.4027 1.3849 0.0000   0.4361 -1.9224 0.0000
C4 1.4027 -1.3849 0.0000   -0.4361 1.9224 0.0000
C5 -1.4027 2.9194 0.0000   1.7396 -2.7321 0.0000
C6 1.4027 -2.9194 0.0000   -1.7396 2.7321 0.0000
C7 -2.8083 3.5356 0.0000   1.5212 -4.2512 0.0000
C8 2.8083 -3.5356 0.0000   -1.5212 4.2512 0.0000
C9 -2.7988 5.0688 0.0000   2.8285 -5.0522 0.0000
C10 2.7988 -5.0688 0.0000   -2.8285 5.0522 0.0000
H11 0.5565 1.1280 0.8787   1.2518 -0.1226 0.8787
H12 0.5565 1.1280 -0.8787   1.2518 -0.1226 -0.8787
H13 -0.5565 -1.1280 0.8787   -1.2518 0.1226 0.8787
H14 -0.5565 -1.1280 -0.8787   -1.2518 0.1226 -0.8787
H15 -1.9568 1.0233 -0.8786   -0.1634 -2.2022 -0.8786
H16 -1.9568 1.0233 0.8786   -0.1634 -2.2022 0.8786
H17 1.9568 -1.0233 -0.8786   0.1634 2.2022 -0.8786
H18 1.9568 -1.0233 0.8786   0.1634 2.2022 0.8786
H19 -0.8495 3.2824 0.8787   2.3398 -2.4537 0.8787
H20 -0.8495 3.2824 -0.8787   2.3398 -2.4537 -0.8787
H21 0.8495 -3.2824 0.8787   -2.3398 2.4537 0.8787
H22 0.8495 -3.2824 -0.8787   -2.3398 2.4537 -0.8787
H23 -3.3610 3.1735 -0.8780   0.9220 -4.5296 -0.8780
H24 -3.3610 3.1735 0.8780   0.9220 -4.5296 0.8780
H25 3.3610 -3.1735 -0.8780   -0.9220 4.5296 -0.8780
H26 3.3610 -3.1735 0.8780   -0.9220 4.5296 0.8780
H27 -3.8157 5.4763 0.0000   2.6381 -6.1311 0.0000
H28 -2.2827 5.4611 0.8844   3.4342 -4.8209 0.8844
H29 -2.2827 5.4611 -0.8844   3.4342 -4.8209 -0.8844
H30 3.8157 -5.4763 0.0000   -2.6381 6.1311 0.0000
H31 2.2827 -5.4611 0.8844   -3.4342 4.8209 0.8844
H32 2.2827 -5.4611 -0.8844   -3.4342 4.8209 -0.8844
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 1.5347 1.5346 2.5679 2.5700 3.9438 3.9448 5.1370 5.1330 6.4716 1.0998 1.0998 2.1625 2.1625 2.1621 2.1621 2.7927 2.7927 2.7969 2.7969 4.2297 4.2297 4.2275 4.2275 5.2520 5.2520 6.0622 5.2948 5.2948 7.3162 6.6916 6.6916
C2 1.5347 2.5679 1.5346 3.9438 2.5700 5.1370 3.9448 6.4716 5.1330 2.1625 2.1625 1.0998 1.0998 2.7927 2.7927 2.1621 2.1621 4.2297 4.2297 2.7969 2.7969 5.2520 5.2520 4.2275 4.2275 7.3162 6.6916 6.6916 6.0622 5.2948 5.2948
C3 1.5346 2.5679 3.9424 1.5345 5.1379 2.5692 6.4764 3.9395 7.7008 2.1626 2.1626 2.7934 2.7934 1.0998 1.0998 4.2259 4.2259 2.1630 2.1630 5.2563 5.2563 2.7937 2.7937 6.6516 6.6516 4.7499 4.2629 4.2629 8.6202 7.8252 7.8252
C4 2.5679 1.5346 3.9424 5.1379 1.5345 6.4764 2.5692 7.7008 3.9395 2.7934 2.7934 2.1626 2.1626 4.2259 4.2259 1.0998 1.0998 5.2563 5.2563 2.1630 2.1630 6.6516 6.6516 2.7937 2.7937 8.6202 7.8252 7.8252 4.7499 4.2629 4.2629
C5 2.5700 3.9438 1.5345 5.1379 6.4779 1.5346 7.7071 2.5629 9.0257 2.7964 2.7964 4.2273 4.2273 2.1619 2.1619 5.2539 5.2539 1.1000 1.1000 6.6563 6.6563 2.1611 2.1611 7.7838 7.7838 3.5157 2.8314 2.8314 9.8854 9.1977 9.1977
C6 3.9438 2.5700 5.1379 1.5345 6.4779 7.7071 1.5346 9.0257 2.5629 4.2273 4.2273 2.7964 2.7964 5.2539 5.2539 2.1619 2.1619 6.6563 6.6563 1.1000 1.1000 7.7838 7.7838 2.1611 2.1611 9.8854 9.1977 9.1977 3.5157 2.8314 2.8314
C7 3.9448 5.1370 2.5692 6.4764 1.5346 7.7071 9.0303 1.5332 10.2700 4.2297 4.2297 5.2527 5.2527 2.7943 2.7943 6.6529 6.6529 2.1617 2.1617 7.7869 7.7869 1.0989 1.0989 9.1565 9.1565 2.1866 2.1832 2.1832 11.1844 10.3750 10.3750
C8 5.1370 3.9448 6.4764 2.5692 7.7071 1.5346 9.0303 10.2700 1.5332 5.2527 5.2527 4.2297 4.2297 6.6529 6.6529 2.7943 2.7943 7.7869 7.7869 2.1617 2.1617 9.1565 9.1565 1.0989 1.0989 11.1844 10.3750 10.3750 2.1866 2.1832 2.1832
C9 5.1330 6.4716 3.9395 7.7008 2.5629 9.0257 1.5332 10.2700 11.5803 5.2497 5.2497 6.6483 6.6483 4.2245 4.2245 7.7783 7.7783 2.7862 2.7862 9.1555 9.1555 2.1631 2.1631 10.3271 10.3271 1.0955 1.0966 1.0966 12.4479 11.7253 11.7253
C10 6.4716 5.1330 7.7008 3.9395 9.0257 2.5629 10.2700 1.5332 11.5803 6.6483 6.6483 5.2497 5.2497 7.7783 7.7783 4.2245 4.2245 9.1555 9.1555 2.7862 2.7862 10.3271 10.3271 2.1631 2.1631 12.4479 11.7253 11.7253 1.0955 1.0966 1.0966
H11 1.0998 2.1625 2.1626 2.7934 2.7964 4.2273 4.2297 5.2527 5.2497 6.6483 1.7574 2.5156 3.0687 3.0685 2.5155 3.1108 2.5669 2.5726 3.1155 4.4201 4.7566 4.7557 4.4194 5.4272 5.1350 6.2286 5.1805 5.4723 7.4170 6.8115 7.0360
H12 1.0998 2.1625 2.1626 2.7934 2.7964 4.2273 4.2297 5.2527 5.2497 6.6483 1.7574 3.0687 2.5156 2.5155 3.0685 2.5669 3.1108 3.1155 2.5726 4.7566 4.4201 4.4194 4.7557 5.1350 5.4272 6.2286 5.4723 5.1805 7.4170 7.0360 6.8115
H13 2.1625 1.0998 2.7934 2.1626 4.2273 2.7964 5.2527 4.2297 6.6483 5.2497 2.5156 3.0687 1.7574 3.1108 2.5669 3.0685 2.5155 4.4201 4.7566 2.5726 3.1155 5.4272 5.1350 4.7557 4.4194 7.4170 6.8115 7.0360 6.2286 5.1805 5.4723
H14 2.1625 1.0998 2.7934 2.1626 4.2273 2.7964 5.2527 4.2297 6.6483 5.2497 3.0687 2.5156 1.7574 2.5669 3.1108 2.5155 3.0685 4.7566 4.4201 3.1155 2.5726 5.1350 5.4272 4.4194 4.7557 7.4170 7.0360 6.8115 6.2286 5.4723 5.1805
H15 2.1621 2.7927 1.0998 4.2259 2.1619 5.2539 2.7943 6.6529 4.2245 7.7783 3.0685 2.5155 3.1108 2.5669 1.7572 4.4165 4.7532 3.0688 2.5158 5.4316 5.1395 2.5681 3.1114 6.7744 6.9985 4.9047 4.7863 4.4497 8.7372 7.9455 7.7474
H16 2.1621 2.7927 1.0998 4.2259 2.1619 5.2539 2.7943 6.6529 4.2245 7.7783 2.5155 3.0685 2.5669 3.1108 1.7572 4.7532 4.4165 2.5158 3.0688 5.1395 5.4316 3.1114 2.5681 6.9985 6.7744 4.9047 4.4497 4.7863 8.7372 7.7474 7.9455
H17 2.7927 2.1621 4.2259 1.0998 5.2539 2.1619 6.6529 2.7943 7.7783 4.2245 3.1108 2.5669 3.0685 2.5155 4.4165 4.7532 1.7572 5.4316 5.1395 3.0688 2.5158 6.7744 6.9985 2.5681 3.1114 8.7372 7.9455 7.7474 4.9047 4.7863 4.4497
H18 2.7927 2.1621 4.2259 1.0998 5.2539 2.1619 6.6529 2.7943 7.7783 4.2245 2.5669 3.1108 2.5155 3.0685 4.7532 4.4165 1.7572 5.1395 5.4316 2.5158 3.0688 6.9985 6.7744 3.1114 2.5681 8.7372 7.7474 7.9455 4.9047 4.4497 4.7863
H19 2.7969 4.2297 2.1630 5.2563 1.1000 6.6563 2.1617 7.7869 2.7862 9.1555 2.5726 3.1155 4.4201 4.7566 3.0688 2.5158 5.4316 5.1395 1.7574 6.7810 7.0050 3.0669 2.5139 7.9052 7.7076 3.7926 2.6079 3.1480 9.9624 9.2876 9.4534
H20 2.7969 4.2297 2.1630 5.2563 1.1000 6.6563 2.1617 7.7869 2.7862 9.1555 3.1155 2.5726 4.7566 4.4201 2.5158 3.0688 5.1395 5.4316 1.7574 7.0050 6.7810 2.5139 3.0669 7.7076 7.9052 3.7926 3.1480 2.6079 9.9624 9.4534 9.2876
H21 4.2297 2.7969 5.2563 2.1630 6.6563 1.1000 7.7869 2.1617 9.1555 2.7862 4.4201 4.7566 2.5726 3.1155 5.4316 5.1395 3.0688 2.5158 6.7810 7.0050 1.7574 7.9052 7.7076 3.0669 2.5139 9.9624 9.2876 9.4534 3.7926 2.6079 3.1480
H22 4.2297 2.7969 5.2563 2.1630 6.6563 1.1000 7.7869 2.1617 9.1555 2.7862 4.7566 4.4201 3.1155 2.5726 5.1395 5.4316 2.5158 3.0688 7.0050 6.7810 1.7574 7.7076 7.9052 2.5139 3.0669 9.9624 9.4534 9.2876 3.7926 3.1480 2.6079
H23 4.2275 5.2520 2.7937 6.6516 2.1611 7.7838 1.0989 9.1565 2.1631 10.3271 4.7557 4.4194 5.4272 5.1350 2.5681 3.1114 6.7744 6.9985 3.0669 2.5139 7.9052 7.7076 1.7561 9.2450 9.4103 2.5061 3.0826 2.5290 11.2737 10.4649 10.3155
H24 4.2275 5.2520 2.7937 6.6516 2.1611 7.7838 1.0989 9.1565 2.1631 10.3271 4.4194 4.7557 5.1350 5.4272 3.1114 2.5681 6.9985 6.7744 2.5139 3.0669 7.7076 7.9052 1.7561 9.4103 9.2450 2.5061 2.5290 3.0826 11.2737 10.3155 10.4649
H25 5.2520 4.2275 6.6516 2.7937 7.7838 2.1611 9.1565 1.0989 10.3271 2.1631 5.4272 5.1350 4.7557 4.4194 6.7744 6.9985 2.5681 3.1114 7.9052 7.7076 3.0669 2.5139 9.2450 9.4103 1.7561 11.2737 10.4649 10.3155 2.5061 3.0826 2.5290
H26 5.2520 4.2275 6.6516 2.7937 7.7838 2.1611 9.1565 1.0989 10.3271 2.1631 5.1350 5.4272 4.4194 4.7557 6.9985 6.7744 3.1114 2.5681 7.7076 7.9052 2.5139 3.0669 9.4103 9.2450 1.7561 11.2737 10.3155 10.4649 2.5061 2.5290 3.0826
H27 6.0622 7.3162 4.7499 8.6202 3.5157 9.8854 2.1866 11.1844 1.0955 12.4479 6.2286 6.2286 7.4170 7.4170 4.9047 4.9047 8.7372 8.7372 3.7926 3.7926 9.9624 9.9624 2.5061 2.5061 11.2737 11.2737 1.7699 1.7699 13.3491 12.5539 12.5539
H28 5.2948 6.6916 4.2629 7.8252 2.8314 9.1977 2.1832 10.3750 1.0966 11.7253 5.1805 5.4723 6.8115 7.0360 4.7863 4.4497 7.9455 7.7474 2.6079 3.1480 9.2876 9.4534 3.0826 2.5290 10.4649 10.3155 1.7699 1.7689 12.5539 11.8380 11.9694
H29 5.2948 6.6916 4.2629 7.8252 2.8314 9.1977 2.1832 10.3750 1.0966 11.7253 5.4723 5.1805 7.0360 6.8115 4.4497 4.7863 7.7474 7.9455 3.1480 2.6079 9.4534 9.2876 2.5290 3.0826 10.3155 10.4649 1.7699 1.7689 12.5539 11.9694 11.8380
H30 7.3162 6.0622 8.6202 4.7499 9.8854 3.5157 11.1844 2.1866 12.4479 1.0955 7.4170 7.4170 6.2286 6.2286 8.7372 8.7372 4.9047 4.9047 9.9624 9.9624 3.7926 3.7926 11.2737 11.2737 2.5061 2.5061 13.3491 12.5539 12.5539 1.7699 1.7699
H31 6.6916 5.2948 7.8252 4.2629 9.1977 2.8314 10.3750 2.1832 11.7253 1.0966 6.8115 7.0360 5.1805 5.4723 7.9455 7.7474 4.7863 4.4497 9.2876 9.4534 2.6079 3.1480 10.4649 10.3155 3.0826 2.5290 12.5539 11.8380 11.9694 1.7699 1.7689
H32 6.6916 5.2948 7.8252 4.2629 9.1977 2.8314 10.3750 2.1832 11.7253 1.0966 7.0360 6.8115 5.4723 5.1805 7.7474 7.9455 4.4497 4.7863 9.4534 9.2876 3.1480 2.6079 10.3155 10.4649 2.5290 3.0826 12.5539 11.9694 11.8380 1.7699 1.7689
Maximum atom distance is 13.3491Å 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 113.572 C1 C3 C5 113.731
C2 C1 C3 113.572 C2 C4 C6 113.731
C3 C5 C7 113.672 C4 C6 C8 113.672
C5 C7 C9 113.319 C6 C8 C10 113.319
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.229 C1 C2 H14 109.229
C1 C3 H15 109.199 C1 C3 H16 109.199
C2 C1 H11 109.229 C2 C1 H12 109.229
C2 C4 H17 109.199 C2 C4 H18 109.199
C3 C1 H11 109.237 C3 C1 H12 109.237
C3 C5 H19 109.267 C3 C5 H20 109.267
C4 C2 H13 109.237 C4 C2 H14 109.237
C4 C6 H21 109.267 C4 C6 H22 109.267
C5 C3 H15 109.193 C5 C3 H16 109.193
C5 C7 H23 109.172 C5 C7 H24 109.172
C6 C4 H17 109.193 C6 C4 H18 109.193
C6 C8 H25 109.172 C6 C8 H26 109.172
C7 C5 H19 109.158 C7 C5 H20 109.158
C7 C9 H27 111.488 C7 C9 H28 111.143
C7 C9 H29 111.143 C8 C6 H21 109.158
C8 C6 H22 109.158 C8 C10 H30 111.488
C8 C10 H31 111.143 C8 C10 H32 111.143
C9 C7 H23 109.424 C9 C7 H24 109.424
C10 C8 H25 109.424 C10 C8 H26 109.424
H11 C1 H12 106.063 H13 C2 H14 106.063
H15 C3 H16 106.040 H17 C4 H18 106.040
H19 C5 H20 106.038 H21 C6 H22 106.038
H23 C7 H24 106.072 H25 C8 H26 106.072
H27 C9 H28 107.682 H27 C9 H29 107.682
H28 C9 H29 107.517 H30 C10 H31 107.682
H30 C10 H32 107.682 H31 C10 H32 107.517

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