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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

PBE1PBE/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0006 0.7681 0.0000   0.6525 -0.4053 0.0000
C2 -0.0006 -0.7681 0.0000   -0.6525 0.4053 0.0000
C3 -1.4178 1.3579 0.0000   0.4038 -1.9212 0.0000
C4 1.4178 -1.3579 0.0000   -0.4038 1.9212 0.0000
C5 -1.4178 2.8938 0.0000   1.7078 -2.7327 0.0000
C6 1.4178 -2.8938 0.0000   -1.7078 2.7327 0.0000
C7 -2.8359 3.4846 0.0000   1.4600 -4.2489 0.0000
C8 2.8359 -3.4846 0.0000   -1.4600 4.2489 0.0000
C9 -2.8183 5.0202 0.0000   2.7731 -5.0453 0.0000
C10 2.8183 -5.0202 0.0000   -2.7731 5.0453 0.0000
H11 0.5443 1.1302 0.8852   1.2471 -0.1350 0.8852
H12 0.5443 1.1302 -0.8852   1.2471 -0.1350 -0.8852
H13 -0.5443 -1.1302 0.8852   -1.2471 0.1350 0.8852
H14 -0.5443 -1.1302 -0.8852   -1.2471 0.1350 -0.8852
H15 -1.9613 0.9953 -0.8852   -0.1912 -2.1910 -0.8852
H16 -1.9613 0.9953 0.8852   -0.1912 -2.1910 0.8852
H17 1.9613 -0.9953 -0.8852   0.1912 2.1910 -0.8852
H18 1.9613 -0.9953 0.8852   0.1912 2.1910 0.8852
H19 -0.8743 3.2570 0.8850   2.3033 -2.4633 0.8850
H20 -0.8743 3.2570 -0.8850   2.3033 -2.4633 -0.8850
H21 0.8743 -3.2570 0.8850   -2.3033 2.4633 0.8850
H22 0.8743 -3.2570 -0.8850   -2.3033 2.4633 -0.8850
H23 -3.3772 3.1196 -0.8842   0.8641 -4.5156 -0.8842
H24 -3.3772 3.1196 0.8842   0.8641 -4.5156 0.8842
H25 3.3772 -3.1196 -0.8842   -0.8641 4.5156 -0.8842
H26 3.3772 -3.1196 0.8842   -0.8641 4.5156 0.8842
H27 -3.8345 5.4312 0.0000   2.5851 -6.1252 0.0000
H28 -2.2953 5.3970 0.8877   3.3693 -4.8003 0.8877
H29 -2.2953 5.3970 -0.8877   3.3693 -4.8003 -0.8877
H30 3.8345 -5.4312 0.0000   -2.5851 6.1252 0.0000
H31 2.2953 -5.3970 0.8877   -3.3693 4.8003 0.8877
H32 2.2953 -5.3970 -0.8877   -3.3693 4.8003 -0.8877
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 1.5362 1.5361 2.5550 2.5555 3.9266 3.9275 5.1112 5.1016 6.4376 1.1001 1.1001 2.1643 2.1643 2.1643 2.1643 2.7816 2.7816 2.7827 2.7827 4.2129 4.2129 4.2097 4.2097 5.2247 5.2247 6.0376 5.2427 5.2427 7.2890 6.6379 6.6379
C2 1.5362 2.5550 1.5361 3.9266 2.5555 5.1112 3.9275 6.4376 5.1016 2.1643 2.1643 1.1001 1.1001 2.7816 2.7816 2.1643 2.1643 4.2129 4.2129 2.7827 2.7827 5.2247 5.2247 4.2097 4.2097 7.2890 6.6379 6.6379 6.0376 5.2427 5.2427
C3 1.5361 2.5550 3.9263 1.5359 5.1105 2.5561 6.4454 3.9209 7.6566 2.1645 2.1645 2.7816 2.7816 1.1002 1.1002 4.2118 4.2118 2.1646 2.1646 5.2282 5.2282 2.7794 2.7794 6.6198 6.6198 4.7363 4.2276 4.2276 8.5836 7.7590 7.7590
C4 2.5550 1.5361 3.9263 5.1105 1.5359 6.4454 2.5561 7.6566 3.9209 2.7816 2.7816 2.1645 2.1645 4.2118 4.2118 1.1002 1.1002 5.2282 5.2282 2.1646 2.1646 6.6198 6.6198 2.7794 2.7794 8.5836 7.7590 7.7590 4.7363 4.2276 4.2276
C5 2.5555 3.9266 1.5359 5.1105 6.4449 1.5363 7.6666 2.5461 8.9764 2.7827 2.7827 4.2118 4.2118 2.1641 2.1641 5.2275 5.2275 1.1002 1.1002 6.6235 6.6235 2.1616 2.1616 7.7418 7.7418 3.5041 2.7971 2.7971 9.8434 9.1275 9.1275
C6 3.9266 2.5555 5.1105 1.5359 6.4449 7.6666 1.5363 8.9764 2.5461 4.2118 4.2118 2.7827 2.7827 5.2275 5.2275 2.1641 2.1641 6.6235 6.6235 1.1002 1.1002 7.7418 7.7418 2.1616 2.1616 9.8434 9.1275 9.1275 3.5041 2.7971 2.7971
C7 3.9275 5.1112 2.5561 6.4454 1.5363 7.6666 8.9854 1.5357 10.2128 4.2134 4.2134 5.2279 5.2279 2.7829 2.7829 6.6231 6.6231 2.1640 2.1640 7.7459 7.7459 1.0991 1.0991 9.1104 9.1104 2.1878 2.1766 2.1766 11.1348 10.2956 10.2956
C8 5.1112 3.9275 6.4454 2.5561 7.6666 1.5363 8.9854 10.2128 1.5357 5.2279 5.2279 4.2134 4.2134 6.6231 6.6231 2.7829 2.7829 7.7459 7.7459 2.1640 2.1640 9.1104 9.1104 1.0991 1.0991 11.1348 10.2956 10.2956 2.1878 2.1766 2.1766
C9 5.1016 6.4376 3.9209 7.6566 2.5461 8.9764 1.5357 10.2128 11.5143 5.2175 5.2175 6.6168 6.6168 4.2092 4.2092 7.7340 7.7340 2.7696 2.7696 9.1066 9.1066 2.1694 2.1694 10.2675 10.2675 1.0962 1.0971 1.0971 12.3891 11.6384 11.6384
C10 6.4376 5.1016 7.6566 3.9209 8.9764 2.5461 10.2128 1.5357 11.5143 6.6168 6.6168 5.2175 5.2175 7.7340 7.7340 4.2092 4.2092 9.1066 9.1066 2.7696 2.7696 10.2675 10.2675 2.1694 2.1694 12.3891 11.6384 11.6384 1.0962 1.0971 1.0971
H11 1.1001 2.1643 2.1645 2.7816 2.7827 4.2118 4.2134 5.2279 5.2175 6.6168 1.7705 2.5089 3.0707 3.0709 2.5092 3.1081 2.5545 2.5566 3.1096 4.3996 4.7424 4.7399 4.3973 5.4053 5.1075 6.2013 5.1253 5.4233 7.3933 6.7579 6.9866
H12 1.1001 2.1643 2.1645 2.7816 2.7827 4.2118 4.2134 5.2279 5.2175 6.6168 1.7705 3.0707 2.5089 2.5092 3.0709 2.5545 3.1081 3.1096 2.5566 4.7424 4.3996 4.3973 4.7399 5.1075 5.4053 6.2013 5.4233 5.1253 7.3933 6.9866 6.7579
H13 2.1643 1.1001 2.7816 2.1645 4.2118 2.7827 5.2279 4.2134 6.6168 5.2175 2.5089 3.0707 1.7705 3.1081 2.5545 3.0709 2.5092 4.3996 4.7424 2.5566 3.1096 5.4053 5.1075 4.7399 4.3973 7.3933 6.7579 6.9866 6.2013 5.1253 5.4233
H14 2.1643 1.1001 2.7816 2.1645 4.2118 2.7827 5.2279 4.2134 6.6168 5.2175 3.0707 2.5089 1.7705 2.5545 3.1081 2.5092 3.0709 4.7424 4.3996 3.1096 2.5566 5.1075 5.4053 4.3973 4.7399 7.3933 6.9866 6.7579 6.2013 5.4233 5.1253
H15 2.1643 2.7816 1.1002 4.2118 2.1641 5.2275 2.7829 6.6231 4.2092 7.7340 3.0709 2.5092 3.1081 2.5545 1.7704 4.3988 4.7417 3.0709 2.5093 5.4090 5.1111 2.5529 3.1062 6.7403 6.9687 4.8959 4.7570 4.4143 8.6991 7.8818 7.6798
H16 2.1643 2.7816 1.1002 4.2118 2.1641 5.2275 2.7829 6.6231 4.2092 7.7340 2.5092 3.0709 2.5545 3.1081 1.7704 4.7417 4.3988 2.5093 3.0709 5.1111 5.4090 3.1062 2.5529 6.9687 6.7403 4.8959 4.4143 4.7570 8.6991 7.6798 7.8818
H17 2.7816 2.1643 4.2118 1.1002 5.2275 2.1641 6.6231 2.7829 7.7340 4.2092 3.1081 2.5545 3.0709 2.5092 4.3988 4.7417 1.7704 5.4090 5.1111 3.0709 2.5093 6.7403 6.9687 2.5529 3.1062 8.6991 7.8818 7.6798 4.8959 4.7570 4.4143
H18 2.7816 2.1643 4.2118 1.1002 5.2275 2.1641 6.6231 2.7829 7.7340 4.2092 2.5545 3.1081 2.5092 3.0709 4.7417 4.3988 1.7704 5.1111 5.4090 2.5093 3.0709 6.9687 6.7403 3.1062 2.5529 8.6991 7.6798 7.8818 4.8959 4.4143 4.7570
H19 2.7827 4.2129 2.1646 5.2282 1.1002 6.6235 2.1640 7.7459 2.7696 9.1066 2.5566 3.1096 4.3996 4.7424 3.0709 2.5093 5.4090 5.1111 1.7701 6.7447 6.9731 3.0682 2.5067 7.8656 7.6640 3.7779 2.5687 3.1211 9.9218 9.2162 9.3851
H20 2.7827 4.2129 2.1646 5.2282 1.1002 6.6235 2.1640 7.7459 2.7696 9.1066 3.1096 2.5566 4.7424 4.3996 2.5093 3.0709 5.1111 5.4090 1.7701 6.9731 6.7447 2.5067 3.0682 7.6640 7.8656 3.7779 3.1211 2.5687 9.9218 9.3851 9.2162
H21 4.2129 2.7827 5.2282 2.1646 6.6235 1.1002 7.7459 2.1640 9.1066 2.7696 4.3996 4.7424 2.5566 3.1096 5.4090 5.1111 3.0709 2.5093 6.7447 6.9731 1.7701 7.8656 7.6640 3.0682 2.5067 9.9218 9.2162 9.3851 3.7779 2.5687 3.1211
H22 4.2129 2.7827 5.2282 2.1646 6.6235 1.1002 7.7459 2.1640 9.1066 2.7696 4.7424 4.3996 3.1096 2.5566 5.1111 5.4090 2.5093 3.0709 6.9731 6.7447 1.7701 7.6640 7.8656 2.5067 3.0682 9.9218 9.3851 9.2162 3.7779 3.1211 2.5687
H23 4.2097 5.2247 2.7794 6.6198 2.1616 7.7418 1.0991 9.1104 2.1694 10.2675 4.7399 4.3973 5.4053 5.1075 2.5529 3.1062 6.7403 6.9687 3.0682 2.5067 7.8656 7.6640 1.7685 9.1951 9.3636 2.5168 3.0817 2.5213 11.2208 10.3850 10.2327
H24 4.2097 5.2247 2.7794 6.6198 2.1616 7.7418 1.0991 9.1104 2.1694 10.2675 4.3973 4.7399 5.1075 5.4053 3.1062 2.5529 6.9687 6.7403 2.5067 3.0682 7.6640 7.8656 1.7685 9.3636 9.1951 2.5168 2.5213 3.0817 11.2208 10.2327 10.3850
H25 5.2247 4.2097 6.6198 2.7794 7.7418 2.1616 9.1104 1.0991 10.2675 2.1694 5.4053 5.1075 4.7399 4.3973 6.7403 6.9687 2.5529 3.1062 7.8656 7.6640 3.0682 2.5067 9.1951 9.3636 1.7685 11.2208 10.3850 10.2327 2.5168 3.0817 2.5213
H26 5.2247 4.2097 6.6198 2.7794 7.7418 2.1616 9.1104 1.0991 10.2675 2.1694 5.1075 5.4053 4.3973 4.7399 6.9687 6.7403 3.1062 2.5529 7.6640 7.8656 2.5067 3.0682 9.3636 9.1951 1.7685 11.2208 10.2327 10.3850 2.5168 2.5213 3.0817
H27 6.0376 7.2890 4.7363 8.5836 3.5041 9.8434 2.1878 11.1348 1.0962 12.3891 6.2013 6.2013 7.3933 7.3933 4.8959 4.8959 8.6991 8.6991 3.7779 3.7779 9.9218 9.9218 2.5168 2.5168 11.2208 11.2208 1.7772 1.7772 13.2968 12.4744 12.4744
H28 5.2427 6.6379 4.2276 7.7590 2.7971 9.1275 2.1766 10.2956 1.0971 11.6384 5.1253 5.4233 6.7579 6.9866 4.7570 4.4143 7.8818 7.6798 2.5687 3.1211 9.2162 9.3851 3.0817 2.5213 10.3850 10.2327 1.7772 1.7755 12.4744 11.7295 11.8631
H29 5.2427 6.6379 4.2276 7.7590 2.7971 9.1275 2.1766 10.2956 1.0971 11.6384 5.4233 5.1253 6.9866 6.7579 4.4143 4.7570 7.6798 7.8818 3.1211 2.5687 9.3851 9.2162 2.5213 3.0817 10.2327 10.3850 1.7772 1.7755 12.4744 11.8631 11.7295
H30 7.2890 6.0376 8.5836 4.7363 9.8434 3.5041 11.1348 2.1878 12.3891 1.0962 7.3933 7.3933 6.2013 6.2013 8.6991 8.6991 4.8959 4.8959 9.9218 9.9218 3.7779 3.7779 11.2208 11.2208 2.5168 2.5168 13.2968 12.4744 12.4744 1.7772 1.7772
H31 6.6379 5.2427 7.7590 4.2276 9.1275 2.7971 10.2956 2.1766 11.6384 1.0971 6.7579 6.9866 5.1253 5.4233 7.8818 7.6798 4.7570 4.4143 9.2162 9.3851 2.5687 3.1211 10.3850 10.2327 3.0817 2.5213 12.4744 11.7295 11.8631 1.7772 1.7755
H32 6.6379 5.2427 7.7590 4.2276 9.1275 2.7971 10.2956 2.1766 11.6384 1.0971 6.9866 6.7579 5.4233 5.1253 7.6798 7.8818 4.4143 4.7570 9.3851 9.2162 3.1211 2.5687 10.2327 10.3850 2.5213 3.0817 12.4744 11.8631 11.7295 1.7772 1.7755
Maximum atom distance is 13.2968Å 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 112.532 C1 C3 C5 112.579
C2 C1 C3 112.532 C2 C4 C6 112.579
C3 C5 C7 112.614 C4 C6 C8 112.614
C5 C7 C9 111.957 C6 C8 C10 111.957
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.241 C1 C2 H14 109.241
C1 C3 H15 109.246 C1 C3 H16 109.246
C2 C1 H11 109.241 C2 C1 H12 109.241
C2 C4 H17 109.246 C2 C4 H18 109.246
C3 C1 H11 109.265 C3 C1 H12 109.265
C3 C5 H19 109.276 C3 C5 H20 109.276
C4 C2 H13 109.265 C4 C2 H14 109.265
C4 C6 H21 109.276 C4 C6 H22 109.276
C5 C3 H15 109.241 C5 C3 H16 109.241
C5 C7 H23 109.083 C5 C7 H24 109.083
C6 C4 H17 109.241 C6 C4 H18 109.241
C6 C8 H25 109.083 C6 C8 H26 109.083
C7 C5 H19 109.208 C7 C5 H20 109.208
C7 C9 H27 111.366 C7 C9 H28 110.420
C7 C9 H29 110.420 C8 C6 H21 109.208
C8 C6 H22 109.208 C8 C10 H30 111.366
C8 C10 H31 110.420 C8 C10 H32 110.420
C9 C7 H23 109.735 C9 C7 H24 109.735
C10 C8 H25 109.735 C10 C8 H26 109.735
H11 C1 H12 107.153 H13 C2 H14 107.153
H15 C3 H16 107.141 H17 C4 H18 107.141
H19 C5 H20 107.106 H21 C6 H22 107.106
H23 C7 H24 107.122 H25 C8 H26 107.122
H27 C9 H28 108.250 H27 C9 H29 108.250
H28 C9 H29 108.032 H30 C10 H31 108.250
H30 C10 H32 108.250 H31 C10 H32 108.032

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