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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

PBEPBE/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0029 0.7666 0.0000   0.6533 -0.4011 0.0000
C2 -0.0029 -0.7666 0.0000   -0.6533 0.4011 0.0000
C3 -1.3981 1.3890 0.0000   0.4449 -1.9199 0.0000
C4 1.3981 -1.3890 0.0000   -0.4449 1.9199 0.0000
C5 -1.3981 2.9219 0.0000   1.7482 -2.7269 0.0000
C6 1.3981 -2.9219 0.0000   -1.7482 2.7269 0.0000
C7 -2.8006 3.5416 0.0000   1.5368 -4.2455 0.0000
C8 2.8006 -3.5416 0.0000   -1.5368 4.2455 0.0000
C9 -2.7886 5.0725 0.0000   2.8446 -5.0413 0.0000
C10 2.7886 -5.0725 0.0000   -2.8446 5.0413 0.0000
H11 0.5686 1.1323 0.8875   1.2620 -0.1127 0.8875
H12 0.5686 1.1323 -0.8875   1.2620 -0.1127 -0.8875
H13 -0.5686 -1.1323 0.8875   -1.2620 0.1127 0.8875
H14 -0.5686 -1.1323 -0.8875   -1.2620 0.1127 -0.8875
H15 -1.9631 1.0216 -0.8873   -0.1649 -2.2069 -0.8873
H16 -1.9631 1.0216 0.8873   -0.1649 -2.2069 0.8873
H17 1.9631 -1.0216 -0.8873   0.1649 2.2069 -0.8873
H18 1.9631 -1.0216 0.8873   0.1649 2.2069 0.8873
H19 -0.8338 3.2904 0.8875   2.3586 -2.4411 0.8875
H20 -0.8338 3.2904 -0.8875   2.3586 -2.4411 -0.8875
H21 0.8338 -3.2904 0.8875   -2.3586 2.4411 0.8875
H22 0.8338 -3.2904 -0.8875   -2.3586 2.4411 -0.8875
H23 -3.3628 3.1720 -0.8870   0.9266 -4.5289 -0.8870
H24 -3.3628 3.1720 0.8870   0.9266 -4.5289 0.8870
H25 3.3628 -3.1720 -0.8870   -0.9266 4.5289 -0.8870
H26 3.3628 -3.1720 0.8870   -0.9266 4.5289 0.8870
H27 -3.8149 5.4924 0.0000   2.6614 -6.1348 0.0000
H28 -2.2638 5.4712 0.8938   3.4599 -4.8050 0.8938
H29 -2.2638 5.4712 -0.8938   3.4599 -4.8050 -0.8938
H30 3.8149 -5.4924 0.0000   -2.6614 6.1348 0.0000
H31 2.2638 -5.4712 0.8938   -3.4599 4.8050 0.8938
H32 2.2638 -5.4712 -0.8938   -3.4599 4.8050 -0.8938
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 1.5332 1.5331 2.5677 2.5707 3.9435 3.9447 5.1369 5.1316 6.4695 1.1141 1.1141 2.1725 2.1725 2.1720 2.1720 2.7977 2.7977 2.8031 2.8031 4.2352 4.2352 4.2309 4.2309 5.2524 5.2524 6.0752 5.2982 5.2982 7.3284 6.6948 6.6948
C2 1.5332 2.5677 1.5331 3.9435 2.5707 5.1369 3.9447 6.4695 5.1316 2.1725 2.1725 1.1141 1.1141 2.7977 2.7977 2.1720 2.1720 4.2352 4.2352 2.8031 2.8031 5.2524 5.2524 4.2309 4.2309 7.3284 6.6948 6.6948 6.0752 5.2982 5.2982
C3 1.5331 2.5677 3.9415 1.5329 5.1383 2.5692 6.4761 3.9372 7.6993 2.1729 2.1729 2.7987 2.7987 1.1142 1.1142 4.2304 4.2304 2.1729 2.1729 5.2598 5.2598 2.7975 2.7975 6.6525 6.6525 4.7622 4.2677 4.2677 8.6330 7.8276 7.8276
C4 2.5677 1.5331 3.9415 5.1383 1.5329 6.4761 2.5692 7.6993 3.9372 2.7987 2.7987 2.1729 2.1729 4.2304 4.2304 1.1142 1.1142 5.2598 5.2598 2.1729 2.1729 6.6525 6.6525 2.7975 2.7975 8.6330 7.8276 7.8276 4.7622 4.2677 4.2677
C5 2.5707 3.9435 1.5329 5.1383 6.4783 1.5333 7.7075 2.5610 9.0243 2.8032 2.8032 4.2323 4.2323 2.1720 2.1720 5.2570 5.2570 1.1144 1.1144 6.6604 6.6604 2.1701 2.1701 7.7838 7.7838 3.5282 2.8368 2.8368 9.8982 9.2007 9.2007
C6 3.9435 2.5707 5.1383 1.5329 6.4783 7.7075 1.5333 9.0243 2.5610 4.2323 4.2323 2.8032 2.8032 5.2570 5.2570 2.1720 2.1720 6.6604 6.6604 1.1144 1.1144 7.7838 7.7838 2.1701 2.1701 9.8982 9.2007 9.2007 3.5282 2.8368 2.8368
C7 3.9447 5.1369 2.5692 6.4761 1.5333 7.7075 9.0303 1.5309 10.2685 4.2360 4.2360 5.2550 5.2550 2.7998 2.7998 6.6561 6.6561 2.1723 2.1723 7.7893 7.7893 1.1133 1.1133 9.1568 9.1568 2.1987 2.1932 2.1932 11.1972 10.3768 10.3768
C8 5.1369 3.9447 6.4761 2.5692 7.7075 1.5333 9.0303 10.2685 1.5309 5.2550 5.2550 4.2360 4.2360 6.6561 6.6561 2.7998 2.7998 7.7893 7.7893 2.1723 2.1723 9.1568 9.1568 1.1133 1.1133 11.1972 10.3768 10.3768 2.1987 2.1932 2.1932
C9 5.1316 6.4695 3.9372 7.6993 2.5610 9.0243 1.5309 10.2685 11.5770 5.2520 5.2520 6.6495 6.6495 4.2283 4.2283 7.7785 7.7785 2.7902 2.7902 9.1568 9.1568 2.1744 2.1744 10.3247 10.3247 1.1088 1.1105 1.1105 12.4588 11.7259 11.7259
C10 6.4695 5.1316 7.6993 3.9372 9.0243 2.5610 10.2685 1.5309 11.5770 6.6495 6.6495 5.2520 5.2520 7.7785 7.7785 4.2283 4.2283 9.1568 9.1568 2.7902 2.7902 10.3247 10.3247 2.1744 2.1744 12.4588 11.7259 11.7259 1.1088 1.1105 1.1105
H11 1.1141 2.1725 2.1729 2.7987 2.8032 4.2323 4.2360 5.2550 5.2520 6.6495 1.7750 2.5340 3.0938 3.0938 2.5341 3.1199 2.5659 2.5737 3.1264 4.4306 4.7729 4.7712 4.4290 5.4298 5.1317 6.2460 5.1816 5.4792 7.4305 6.8176 7.0465
H12 1.1141 2.1725 2.1729 2.7987 2.8032 4.2323 4.2360 5.2550 5.2520 6.6495 1.7750 3.0938 2.5340 2.5341 3.0938 2.5659 3.1199 3.1264 2.5737 4.7729 4.4306 4.4290 4.7712 5.1317 5.4298 6.2460 5.4792 5.1816 7.4305 7.0465 6.8176
H13 2.1725 1.1141 2.7987 2.1729 4.2323 2.8032 5.2550 4.2360 6.6495 5.2520 2.5340 3.0938 1.7750 3.1199 2.5659 3.0938 2.5341 4.4306 4.7729 2.5737 3.1264 5.4298 5.1317 4.7712 4.4290 7.4305 6.8176 7.0465 6.2460 5.1816 5.4792
H14 2.1725 1.1141 2.7987 2.1729 4.2323 2.8032 5.2550 4.2360 6.6495 5.2520 3.0938 2.5340 1.7750 2.5659 3.1199 2.5341 3.0938 4.7729 4.4306 3.1264 2.5737 5.1317 5.4298 4.4290 4.7712 7.4305 7.0465 6.8176 6.2460 5.4792 5.1816
H15 2.1720 2.7977 1.1142 4.2304 2.1720 5.2570 2.7998 6.6561 4.2283 7.7785 3.0938 2.5341 3.1199 2.5659 1.7746 4.4260 4.7685 3.0940 2.5343 5.4374 5.1396 2.5658 3.1195 6.7787 7.0071 4.9197 4.8023 4.4598 8.7524 7.9496 7.7475
H16 2.1720 2.7977 1.1142 4.2304 2.1720 5.2570 2.7998 6.6561 4.2283 7.7785 2.5341 3.0938 2.5659 3.1199 1.7746 4.7685 4.4260 2.5343 3.0940 5.1396 5.4374 3.1195 2.5658 7.0071 6.7787 4.9197 4.4598 4.8023 8.7524 7.7475 7.9496
H17 2.7977 2.1720 4.2304 1.1142 5.2570 2.1720 6.6561 2.7998 7.7785 4.2283 3.1199 2.5659 3.0938 2.5341 4.4260 4.7685 1.7746 5.4374 5.1396 3.0940 2.5343 6.7787 7.0071 2.5658 3.1195 8.7524 7.9496 7.7475 4.9197 4.8023 4.4598
H18 2.7977 2.1720 4.2304 1.1142 5.2570 2.1720 6.6561 2.7998 7.7785 4.2283 2.5659 3.1199 2.5341 3.0938 4.7685 4.4260 1.7746 5.1396 5.4374 2.5343 3.0940 7.0071 6.7787 3.1195 2.5658 8.7524 7.7475 7.9496 4.9197 4.4598 4.8023
H19 2.8031 4.2352 2.1729 5.2598 1.1144 6.6604 2.1723 7.7893 2.7902 9.1568 2.5737 3.1264 4.4306 4.7729 3.0940 2.5343 5.4374 5.1396 1.7750 6.7888 7.0170 3.0917 2.5318 7.9071 7.7054 3.8109 2.6079 3.1582 9.9767 9.2931 9.4622
H20 2.8031 4.2352 2.1729 5.2598 1.1144 6.6604 2.1723 7.7893 2.7902 9.1568 3.1264 2.5737 4.7729 4.4306 2.5343 3.0940 5.1396 5.4374 1.7750 7.0170 6.7888 2.5318 3.0917 7.7054 7.9071 3.8109 3.1582 2.6079 9.9767 9.4622 9.2931
H21 4.2352 2.8031 5.2598 2.1729 6.6604 1.1144 7.7893 2.1723 9.1568 2.7902 4.4306 4.7729 2.5737 3.1264 5.4374 5.1396 3.0940 2.5343 6.7888 7.0170 1.7750 7.9071 7.7054 3.0917 2.5318 9.9767 9.2931 9.4622 3.8109 2.6079 3.1582
H22 4.2352 2.8031 5.2598 2.1729 6.6604 1.1144 7.7893 2.1723 9.1568 2.7902 4.7729 4.4306 3.1264 2.5737 5.1396 5.4374 2.5343 3.0940 7.0170 6.7888 1.7750 7.7054 7.9071 2.5318 3.0917 9.9767 9.4622 9.2931 3.8109 3.1582 2.6079
H23 4.2309 5.2524 2.7975 6.6525 2.1701 7.7838 1.1133 9.1568 2.1744 10.3247 4.7712 4.4290 5.4298 5.1317 2.5658 3.1195 6.7787 7.0071 3.0917 2.5318 7.9071 7.7054 1.7739 9.2455 9.4142 2.5249 3.1089 2.5484 11.2861 10.4659 10.3133
H24 4.2309 5.2524 2.7975 6.6525 2.1701 7.7838 1.1133 9.1568 2.1744 10.3247 4.4290 4.7712 5.1317 5.4298 3.1195 2.5658 7.0071 6.7787 2.5318 3.0917 7.7054 7.9071 1.7739 9.4142 9.2455 2.5249 2.5484 3.1089 11.2861 10.3133 10.4659
H25 5.2524 4.2309 6.6525 2.7975 7.7838 2.1701 9.1568 1.1133 10.3247 2.1744 5.4298 5.1317 4.7712 4.4290 6.7787 7.0071 2.5658 3.1195 7.9071 7.7054 3.0917 2.5318 9.2455 9.4142 1.7739 11.2861 10.4659 10.3133 2.5249 3.1089 2.5484
H26 5.2524 4.2309 6.6525 2.7975 7.7838 2.1701 9.1568 1.1133 10.3247 2.1744 5.1317 5.4298 4.4290 4.7712 7.0071 6.7787 3.1195 2.5658 7.7054 7.9071 2.5318 3.0917 9.4142 9.2455 1.7739 11.2861 10.3133 10.4659 2.5249 2.5484 3.1089
H27 6.0752 7.3284 4.7622 8.6330 3.5282 9.8982 2.1987 11.1972 1.1088 12.4588 6.2460 6.2460 7.4305 7.4305 4.9197 4.9197 8.7524 8.7524 3.8109 3.8109 9.9767 9.9767 2.5249 2.5249 11.2861 11.2861 1.7902 1.7902 13.3745 12.5678 12.5678
H28 5.2982 6.6948 4.2677 7.8276 2.8368 9.2007 2.1932 10.3768 1.1105 11.7259 5.1816 5.4792 6.8176 7.0465 4.8023 4.4598 7.9496 7.7475 2.6079 3.1582 9.2931 9.4622 3.1089 2.5484 10.4659 10.3133 1.7902 1.7875 12.5678 11.8422 11.9763
H29 5.2982 6.6948 4.2677 7.8276 2.8368 9.2007 2.1932 10.3768 1.1105 11.7259 5.4792 5.1816 7.0465 6.8176 4.4598 4.8023 7.7475 7.9496 3.1582 2.6079 9.4622 9.2931 2.5484 3.1089 10.3133 10.4659 1.7902 1.7875 12.5678 11.9763 11.8422
H30 7.3284 6.0752 8.6330 4.7622 9.8982 3.5282 11.1972 2.1987 12.4588 1.1088 7.4305 7.4305 6.2460 6.2460 8.7524 8.7524 4.9197 4.9197 9.9767 9.9767 3.8109 3.8109 11.2861 11.2861 2.5249 2.5249 13.3745 12.5678 12.5678 1.7902 1.7902
H31 6.6948 5.2982 7.8276 4.2677 9.2007 2.8368 10.3768 2.1932 11.7259 1.1105 6.8176 7.0465 5.1816 5.4792 7.9496 7.7475 4.8023 4.4598 9.2931 9.4622 2.6079 3.1582 10.4659 10.3133 3.1089 2.5484 12.5678 11.8422 11.9763 1.7902 1.7875
H32 6.6948 5.2982 7.8276 4.2677 9.2007 2.8368 10.3768 2.1932 11.7259 1.1105 7.0465 6.8176 5.4792 5.1816 7.7475 7.9496 4.4598 4.8023 9.4622 9.2931 3.1582 2.6079 10.3133 10.4659 2.5484 3.1089 12.5678 11.9763 11.8422 1.7902 1.7875
Maximum atom distance is 13.3745Å 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 113.733 C1 C3 C5 113.953
C2 C1 C3 113.733 C2 C4 C6 113.953
C3 C5 C7 113.840 C4 C6 C8 113.840
C5 C7 C9 113.393 C6 C8 C10 113.393
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.280 C1 C2 H14 109.280
C1 C3 H15 109.242 C1 C3 H16 109.242
C2 C1 H11 109.280 C2 C1 H12 109.280
C2 C4 H17 109.242 C2 C4 H18 109.242
C3 C1 H11 109.312 C3 C1 H12 109.312
C3 C5 H19 109.309 C3 C5 H20 109.309
C4 C2 H13 109.312 C4 C2 H14 109.312
C4 C6 H21 109.309 C4 C6 H22 109.309
C5 C3 H15 109.251 C5 C3 H16 109.251
C5 C7 H23 109.130 C5 C7 H24 109.130
C6 C4 H17 109.251 C6 C4 H18 109.251
C6 C8 H25 109.130 C6 C8 H26 109.130
C7 C5 H19 109.240 C7 C5 H20 109.240
C7 C9 H27 111.805 C7 C9 H28 111.269
C7 C9 H29 111.269 C8 C6 H21 109.240
C8 C6 H22 109.240 C8 C10 H30 111.805
C8 C10 H31 111.269 C8 C10 H32 111.269
C9 C7 H23 109.629 C9 C7 H24 109.629
C10 C8 H25 109.629 C10 C8 H26 109.629
H11 C1 H12 105.606 H13 C2 H14 105.606
H15 C3 H16 105.564 H17 C4 H18 105.564
H19 C5 H20 105.574 H21 C6 H22 105.574
H23 C7 H24 105.635 H25 C8 H26 105.635
H27 C9 H28 107.544 H27 C9 H29 107.544
H28 C9 H29 107.184 H30 C10 H31 107.544
H30 C10 H32 107.544 H31 C10 H32 107.184

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