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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

HF/6-31G(2df,p)


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0001 0.7646 0.0000   0.6488 -0.4045 0.0000
C2 -0.0001 -0.7646 0.0000   -0.6488 0.4045 0.0000
C3 -1.4034 1.3715 0.0000   0.4210 -1.9166 0.0000
C4 1.4034 -1.3715 0.0000   -0.4210 1.9166 0.0000
C5 -1.4034 2.9005 0.0000   1.7183 -2.7258 0.0000
C6 1.4034 -2.9005 0.0000   -1.7183 2.7258 0.0000
C7 -2.8066 3.5081 0.0000   1.4913 -4.2379 0.0000
C8 2.8066 -3.5081 0.0000   -1.4913 4.2379 0.0000
C9 -2.7986 5.0359 0.0000   2.7918 -5.0397 0.0000
C10 2.7986 -5.0359 0.0000   -2.7918 5.0397 0.0000
H11 0.5470 1.1238 0.8711   1.2430 -0.1306 0.8711
H12 0.5470 1.1238 -0.8711   1.2430 -0.1306 -0.8711
H13 -0.5470 -1.1238 0.8711   -1.2430 0.1306 0.8711
H14 -0.5470 -1.1238 -0.8711   -1.2430 0.1306 -0.8711
H15 -1.9503 1.0123 -0.8711   -0.1732 -2.1905 -0.8711
H16 -1.9503 1.0123 0.8711   -0.1732 -2.1905 0.8711
H17 1.9503 -1.0123 -0.8711   0.1732 2.1905 -0.8711
H18 1.9503 -1.0123 0.8711   0.1732 2.1905 0.8711
H19 -0.8571 3.2608 0.8711   2.3132 -2.4529 0.8711
H20 -0.8571 3.2608 -0.8711   2.3132 -2.4529 -0.8711
H21 0.8571 -3.2608 0.8711   -2.3132 2.4529 0.8711
H22 0.8571 -3.2608 -0.8711   -2.3132 2.4529 -0.8711
H23 -3.3532 3.1504 -0.8708   0.8984 -4.5124 -0.8708
H24 -3.3532 3.1504 0.8708   0.8984 -4.5124 0.8708
H25 3.3532 -3.1504 -0.8708   -0.8984 4.5124 -0.8708
H26 3.3532 -3.1504 0.8708   -0.8984 4.5124 0.8708
H27 -3.8088 5.4349 0.0000   2.5957 -6.1080 0.0000
H28 -2.2883 5.4248 0.8774   3.3918 -4.8125 0.8774
H29 -2.2883 5.4248 -0.8774   3.3918 -4.8125 -0.8774
H30 3.8088 -5.4349 0.0000   -2.5957 6.1080 0.0000
H31 2.2883 -5.4248 0.8774   -3.3918 4.8125 0.8774
H32 2.2883 -5.4248 -0.8774   -3.3918 4.8125 -0.8774
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 1.5292 1.5291 2.5558 2.5558 3.9246 3.9249 5.1119 5.1066 6.4403 1.0894 1.0894 2.1504 2.1504 2.1504 2.1504 2.7783 2.7783 2.7793 2.7793 4.2068 4.2068 4.2066 4.2066 5.2276 5.2276 6.0266 5.2654 5.2654 7.2760 6.6569 6.6569
C2 1.5292 2.5558 1.5291 3.9246 2.5558 5.1119 3.9249 6.4403 5.1066 2.1504 2.1504 1.0894 1.0894 2.7783 2.7783 2.1504 2.1504 4.2068 4.2068 2.7793 2.7793 5.2276 5.2276 4.2066 4.2066 7.2760 6.6569 6.6569 6.0266 5.2654 5.2654
C3 1.5291 2.5558 3.9246 1.5290 5.1116 2.5562 6.4447 3.9210 7.6624 2.1504 2.1504 2.7783 2.7783 1.0894 1.0894 4.2058 4.2058 2.1510 2.1510 5.2275 5.2275 2.7793 2.7793 6.6205 6.6205 4.7220 4.2405 4.2405 8.5729 7.7839 7.7839
C4 2.5558 1.5291 3.9246 5.1116 1.5290 6.4447 2.5562 7.6624 3.9210 2.7783 2.7783 2.1504 2.1504 4.2058 4.2058 1.0894 1.0894 5.2275 5.2275 2.1510 2.1510 6.6205 6.6205 2.7793 2.7793 8.5729 7.7839 7.7839 4.7220 4.2405 4.2405
C5 2.5558 3.9246 1.5290 5.1116 6.4444 1.5291 7.6678 2.5508 8.9802 2.7784 2.7784 4.2056 4.2056 2.1502 2.1502 5.2265 5.2265 1.0895 1.0895 6.6205 6.6205 2.1500 2.1500 7.7458 7.7458 3.4942 2.8151 2.8151 9.8309 9.1493 9.1493
C6 3.9246 2.5558 5.1116 1.5290 6.4444 7.6678 1.5291 8.9802 2.5508 4.2056 4.2056 2.7784 2.7784 5.2265 5.2265 2.1502 2.1502 6.6205 6.6205 1.0895 1.0895 7.7458 7.7458 2.1500 2.1500 9.8309 9.1493 9.1493 3.4942 2.8151 2.8151
C7 3.9249 5.1119 2.5562 6.4447 1.5291 7.6678 8.9853 1.5278 10.2185 4.2059 4.2059 5.2268 5.2268 2.7787 2.7787 6.6197 6.6197 2.1495 2.1495 7.7459 7.7459 1.0886 1.0886 9.1124 9.1124 2.1719 2.1707 2.1707 11.1239 10.3211 10.3211
C8 5.1119 3.9249 6.4447 2.5562 7.6678 1.5291 8.9853 10.2185 1.5278 5.2268 5.2268 4.2059 4.2059 6.6197 6.6197 2.7787 2.7787 7.7459 7.7459 2.1495 2.1495 9.1124 9.1124 1.0886 1.0886 11.1239 10.3211 10.3211 2.1719 2.1707 2.1707
C9 5.1066 6.4403 3.9210 7.6624 2.5508 8.9802 1.5278 10.2185 11.5226 5.2208 5.2208 6.6160 6.6160 4.2033 4.2033 7.7390 7.7390 2.7712 2.7712 9.1082 9.1082 2.1497 2.1497 10.2771 10.2771 1.0861 1.0870 1.0870 12.3813 11.6650 11.6650
C10 6.4403 5.1066 7.6624 3.9210 8.9802 2.5508 10.2185 1.5278 11.5226 6.6160 6.6160 5.2208 5.2208 7.7390 7.7390 4.2033 4.2033 9.1082 9.1082 2.7712 2.7712 10.2771 10.2771 2.1497 2.1497 12.3813 11.6650 11.6650 1.0861 1.0870 1.0870
H11 1.0894 2.1504 2.1504 2.7783 2.7784 4.2056 4.2059 5.2268 5.2208 6.6160 1.7421 2.4997 3.0469 3.0469 2.4997 3.0931 2.5558 2.5570 3.0941 4.3956 4.7282 4.7278 4.3953 5.4016 5.1131 6.1901 5.1514 5.4401 7.3767 6.7762 6.9981
H12 1.0894 2.1504 2.1504 2.7783 2.7784 4.2056 4.2059 5.2268 5.2208 6.6160 1.7421 3.0469 2.4997 2.4997 3.0469 2.5558 3.0931 3.0941 2.5570 4.7282 4.3956 4.3953 4.7278 5.1131 5.4016 6.1901 5.4401 5.1514 7.3767 6.9981 6.7762
H13 2.1504 1.0894 2.7783 2.1504 4.2056 2.7784 5.2268 4.2059 6.6160 5.2208 2.4997 3.0469 1.7421 3.0931 2.5558 3.0469 2.4997 4.3956 4.7282 2.5570 3.0941 5.4016 5.1131 4.7278 4.3953 7.3767 6.7762 6.9981 6.1901 5.1514 5.4401
H14 2.1504 1.0894 2.7783 2.1504 4.2056 2.7784 5.2268 4.2059 6.6160 5.2208 3.0469 2.4997 1.7421 2.5558 3.0931 2.4997 3.0469 4.7282 4.3956 3.0941 2.5570 5.1131 5.4016 4.3953 4.7278 7.3767 6.9981 6.7762 6.1901 5.4401 5.1514
H15 2.1504 2.7783 1.0894 4.2058 2.1502 5.2265 2.7787 6.6197 4.2033 7.7390 3.0469 2.4997 3.0931 2.5558 1.7421 4.3947 4.7274 3.0473 2.5002 5.4015 5.1128 2.5572 3.0941 6.7420 6.9634 4.8757 4.7583 4.4254 8.6887 7.9031 7.7073
H16 2.1504 2.7783 1.0894 4.2058 2.1502 5.2265 2.7787 6.6197 4.2033 7.7390 2.4997 3.0469 2.5558 3.0931 1.7421 4.7274 4.3947 2.5002 3.0473 5.1128 5.4015 3.0941 2.5572 6.9634 6.7420 4.8757 4.4254 4.7583 8.6887 7.7073 7.9031
H17 2.7783 2.1504 4.2058 1.0894 5.2265 2.1502 6.6197 2.7787 7.7390 4.2033 3.0931 2.5558 3.0469 2.4997 4.3947 4.7274 1.7421 5.4015 5.1128 3.0473 2.5002 6.7420 6.9634 2.5572 3.0941 8.6887 7.9031 7.7073 4.8757 4.7583 4.4254
H18 2.7783 2.1504 4.2058 1.0894 5.2265 2.1502 6.6197 2.7787 7.7390 4.2033 2.5558 3.0931 2.4997 3.0469 4.7274 4.3947 1.7421 5.1128 5.4015 2.5002 3.0473 6.9634 6.7420 3.0941 2.5572 8.6887 7.7073 7.9031 4.8757 4.4254 4.7583
H19 2.7793 4.2068 2.1510 5.2275 1.0895 6.6205 2.1495 7.7459 2.7712 9.1082 2.5570 3.0941 4.3956 4.7282 3.0473 2.5002 5.4015 5.1128 1.7422 6.7431 6.9646 3.0459 2.4986 7.8654 7.6700 3.7681 2.5945 3.1287 9.9068 9.2376 9.4016
H20 2.7793 4.2068 2.1510 5.2275 1.0895 6.6205 2.1495 7.7459 2.7712 9.1082 3.0941 2.5570 4.7282 4.3956 2.5002 3.0473 5.1128 5.4015 1.7422 6.9646 6.7431 2.4986 3.0459 7.6700 7.8654 3.7681 3.1287 2.5945 9.9068 9.4016 9.2376
H21 4.2068 2.7793 5.2275 2.1510 6.6205 1.0895 7.7459 2.1495 9.1082 2.7712 4.3956 4.7282 2.5570 3.0941 5.4015 5.1128 3.0473 2.5002 6.7431 6.9646 1.7422 7.8654 7.6700 3.0459 2.4986 9.9068 9.2376 9.4016 3.7681 2.5945 3.1287
H22 4.2068 2.7793 5.2275 2.1510 6.6205 1.0895 7.7459 2.1495 9.1082 2.7712 4.7282 4.3956 3.0941 2.5570 5.1128 5.4015 2.5002 3.0473 6.9646 6.7431 1.7422 7.6700 7.8654 2.4986 3.0459 9.9068 9.4016 9.2376 3.7681 3.1287 2.5945
H23 4.2066 5.2276 2.7793 6.6205 2.1500 7.7458 1.0886 9.1124 2.1497 10.2771 4.7278 4.3953 5.4016 5.1131 2.5572 3.0941 6.7420 6.9634 3.0459 2.4986 7.8654 7.6700 1.7416 9.2019 9.3653 2.4870 3.0599 2.5114 11.2143 10.4123 10.2645
H24 4.2066 5.2276 2.7793 6.6205 2.1500 7.7458 1.0886 9.1124 2.1497 10.2771 4.3953 4.7278 5.1131 5.4016 3.0941 2.5572 6.9634 6.7420 2.4986 3.0459 7.6700 7.8654 1.7416 9.3653 9.2019 2.4870 2.5114 3.0599 11.2143 10.2645 10.4123
H25 5.2276 4.2066 6.6205 2.7793 7.7458 2.1500 9.1124 1.0886 10.2771 2.1497 5.4016 5.1131 4.7278 4.3953 6.7420 6.9634 2.5572 3.0941 7.8654 7.6700 3.0459 2.4986 9.2019 9.3653 1.7416 11.2143 10.4123 10.2645 2.4870 3.0599 2.5114
H26 5.2276 4.2066 6.6205 2.7793 7.7458 2.1500 9.1124 1.0886 10.2771 2.1497 5.1131 5.4016 4.3953 4.7278 6.9634 6.7420 3.0941 2.5572 7.6700 7.8654 2.4986 3.0459 9.3653 9.2019 1.7416 11.2143 10.2645 10.4123 2.4870 2.5114 3.0599
H27 6.0266 7.2760 4.7220 8.5729 3.4942 9.8309 2.1719 11.1239 1.0861 12.3813 6.1901 6.1901 7.3767 7.3767 4.8757 4.8757 8.6887 8.6887 3.7681 3.7681 9.9068 9.9068 2.4870 2.4870 11.2143 11.2143 1.7555 1.7555 13.2734 12.4851 12.4851
H28 5.2654 6.6569 4.2405 7.7839 2.8151 9.1493 2.1707 10.3211 1.0870 11.6650 5.1514 5.4401 6.7762 6.9981 4.7583 4.4254 7.9031 7.7073 2.5945 3.1287 9.2376 9.4016 3.0599 2.5114 10.4123 10.2645 1.7555 1.7549 12.4851 11.7753 11.9054
H29 5.2654 6.6569 4.2405 7.7839 2.8151 9.1493 2.1707 10.3211 1.0870 11.6650 5.4401 5.1514 6.9981 6.7762 4.4254 4.7583 7.7073 7.9031 3.1287 2.5945 9.4016 9.2376 2.5114 3.0599 10.2645 10.4123 1.7555 1.7549 12.4851 11.9054 11.7753
H30 7.2760 6.0266 8.5729 4.7220 9.8309 3.4942 11.1239 2.1719 12.3813 1.0861 7.3767 7.3767 6.1901 6.1901 8.6887 8.6887 4.8757 4.8757 9.9068 9.9068 3.7681 3.7681 11.2143 11.2143 2.4870 2.4870 13.2734 12.4851 12.4851 1.7555 1.7555
H31 6.6569 5.2654 7.7839 4.2405 9.1493 2.8151 10.3211 2.1707 11.6650 1.0870 6.7762 6.9981 5.1514 5.4401 7.9031 7.7073 4.7583 4.4254 9.2376 9.4016 2.5945 3.1287 10.4123 10.2645 3.0599 2.5114 12.4851 11.7753 11.9054 1.7555 1.7549
H32 6.6569 5.2654 7.7839 4.2405 9.1493 2.8151 10.3211 2.1707 11.6650 1.0870 6.9981 6.7762 5.4401 5.1514 7.7073 7.9031 4.4254 4.7583 9.4016 9.2376 3.1287 2.5945 10.2645 10.4123 2.5114 3.0599 12.4851 11.9054 11.7753 1.7555 1.7549
Maximum atom distance is 13.2734Å 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 113.375 C1 C3 C5 113.386
C2 C1 C3 113.375 C2 C4 C6 113.386
C3 C5 C7 113.414 C4 C6 C8 113.414
C5 C7 C9 113.116 C6 C8 C10 113.116
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.259 C1 C2 H14 109.259
C1 C3 H15 109.262 C1 C3 H16 109.262
C2 C1 H11 109.259 C2 C1 H12 109.259
C2 C4 H17 109.262 C2 C4 H18 109.262
C3 C1 H11 109.259 C3 C1 H12 109.259
C3 C5 H19 109.310 C3 C5 H20 109.310
C4 C2 H13 109.259 C4 C2 H14 109.259
C4 C6 H21 109.310 C4 C6 H22 109.310
C5 C3 H15 109.252 C5 C3 H16 109.252
C5 C7 H23 109.282 C5 C7 H24 109.282
C6 C4 H17 109.252 C6 C4 H18 109.252
C6 C8 H25 109.282 C6 C8 H26 109.282
C7 C5 H19 109.193 C7 C5 H20 109.193
C7 C9 H27 111.258 C7 C9 H28 111.112
C7 C9 H29 111.112 C8 C6 H21 109.193
C8 C6 H22 109.193 C8 C10 H30 111.258
C8 C10 H31 111.112 C8 C10 H32 111.112
C9 C7 H23 109.343 C9 C7 H24 109.343
C10 C8 H25 109.343 C10 C8 H26 109.343
H11 C1 H12 106.178 H13 C2 H14 106.178
H15 C3 H16 106.176 H17 C4 H18 106.176
H19 C5 H20 106.166 H21 C6 H22 106.166
H23 C7 H24 106.242 H25 C8 H26 106.242
H27 C9 H28 107.770 H27 C9 H29 107.770
H28 C9 H29 107.651 H30 C10 H31 107.770
H30 C10 H32 107.770 H31 C10 H32 107.651

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