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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

M06-2X/6-311G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0010 0.7632 0.0000   0.6466 -0.4054 0.0000
C2 0.0010 -0.7632 0.0000   -0.6466 0.4054 0.0000
C3 -1.4046 1.3626 0.0000   0.4107 -1.9134 0.0000
C4 1.4046 -1.3626 0.0000   -0.4107 1.9134 0.0000
C5 -1.4046 2.8889 0.0000   1.7048 -2.7225 0.0000
C6 1.4046 -2.8889 0.0000   -1.7048 2.7225 0.0000
C7 -2.8074 3.4910 0.0000   1.4717 -4.2312 0.0000
C8 2.8074 -3.4910 0.0000   -1.4717 4.2312 0.0000
C9 -2.7905 5.0170 0.0000   2.7745 -5.0258 0.0000
C10 2.7905 -5.0170 0.0000   -2.7745 5.0258 0.0000
H11 0.5492 1.1265 0.8768   1.2464 -0.1315 0.8768
H12 0.5492 1.1265 -0.8768   1.2464 -0.1315 -0.8768
H13 -0.5492 -1.1265 0.8768   -1.2464 0.1315 0.8768
H14 -0.5492 -1.1265 -0.8768   -1.2464 0.1315 -0.8768
H15 -1.9551 0.9998 -0.8769   -0.1888 -2.1878 -0.8769
H16 -1.9551 0.9998 0.8769   -0.1888 -2.1878 0.8769
H17 1.9551 -0.9998 -0.8769   0.1888 2.1878 -0.8769
H18 1.9551 -0.9998 0.8769   0.1888 2.1878 0.8769
H19 -0.8541 3.2524 0.8767   2.3049 -2.4485 0.8767
H20 -0.8541 3.2524 -0.8767   2.3049 -2.4485 -0.8767
H21 0.8541 -3.2524 0.8767   -2.3049 2.4485 0.8767
H22 0.8541 -3.2524 -0.8767   -2.3049 2.4485 -0.8767
H23 -3.3563 3.1282 -0.8762   0.8731 -4.5042 -0.8762
H24 -3.3563 3.1282 0.8762   0.8731 -4.5042 0.8762
H25 3.3563 -3.1282 -0.8762   -0.8731 4.5042 -0.8762
H26 3.3563 -3.1282 0.8762   -0.8731 4.5042 0.8762
H27 -3.8001 5.4326 0.0000   2.5917 -6.1023 0.0000
H28 -2.2717 5.4022 0.8818   3.3762 -4.7902 0.8818
H29 -2.2717 5.4022 -0.8818   3.3762 -4.7902 -0.8818
H30 3.8001 -5.4326 0.0000   -2.5917 6.1023 0.0000
H31 2.2717 -5.4022 0.8818   -3.3762 4.7902 0.8818
H32 2.2717 -5.4022 -0.8818   -3.3762 4.7902 -0.8818
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 1.5264 1.5263 2.5485 2.5473 3.9132 3.9137 5.0976 5.0869 6.4189 1.0970 1.0970 2.1542 2.1542 2.1549 2.1549 2.7755 2.7755 2.7736 2.7736 4.1982 4.1982 4.1975 4.1975 5.2136 5.2136 6.0197 5.2397 5.2397 7.2689 6.6298 6.6298
C2 1.5264 2.5485 1.5263 3.9132 2.5473 5.0976 3.9137 6.4189 5.0869 2.1542 2.1542 1.0970 1.0970 2.7755 2.7755 2.1549 2.1549 4.1982 4.1982 2.7736 2.7736 5.2136 5.2136 4.1975 4.1975 7.2689 6.6298 6.6298 6.0197 5.2397 5.2397
C3 1.5263 2.5485 3.9139 1.5263 5.0958 2.5491 6.4264 3.9084 7.6353 2.1545 2.1545 2.7742 2.7742 1.0971 1.0971 4.1997 4.1997 2.1548 2.1548 5.2123 5.2123 2.7738 2.7738 6.6031 6.6031 4.7227 4.2247 4.2247 8.5595 7.7495 7.7495
C4 2.5485 1.5263 3.9139 5.0958 1.5263 6.4264 2.5491 7.6353 3.9084 2.7742 2.7742 2.1545 2.1545 4.1997 4.1997 1.0971 1.0971 5.2123 5.2123 2.1548 2.1548 6.6031 6.6031 2.7738 2.7738 8.5595 7.7495 7.7495 4.7227 4.2247 4.2247
C5 2.5473 3.9132 1.5263 5.0958 6.4245 1.5266 7.6449 2.5396 8.9499 2.7735 2.7735 4.1981 4.1981 2.1542 2.1542 5.2133 5.2133 1.0972 1.0972 6.6020 6.6020 2.1526 2.1526 7.7226 7.7226 3.4942 2.8011 2.8011 9.8151 9.1124 9.1124
C6 3.9132 2.5473 5.0958 1.5263 6.4245 7.6449 1.5266 8.9499 2.5396 4.1981 4.1981 2.7735 2.7735 5.2133 5.2133 2.1542 2.1542 6.6020 6.6020 1.0972 1.0972 7.7226 7.7226 2.1526 2.1526 9.8151 9.1124 9.1124 3.4942 2.8011 2.8011
C7 3.9137 5.0976 2.5491 6.4264 1.5266 7.6449 8.9597 1.5261 10.1844 4.1984 4.1984 5.2144 5.2144 2.7752 2.7752 6.6044 6.6044 2.1543 2.1543 7.7233 7.7233 1.0957 1.0957 9.0870 9.0870 2.1807 2.1719 2.1719 11.1037 10.2793 10.2793
C8 5.0976 3.9137 6.4264 2.5491 7.6449 1.5266 8.9597 10.1844 1.5261 5.2144 5.2144 4.1984 4.1984 6.6044 6.6044 2.7752 2.7752 7.7233 7.7233 2.1543 2.1543 9.0870 9.0870 1.0957 1.0957 11.1037 10.2793 10.2793 2.1807 2.1719 2.1719
C9 5.0869 6.4189 3.9084 7.6353 2.5396 8.9499 1.5261 10.1844 11.4816 5.2017 5.2017 6.5981 6.5981 4.1958 4.1958 7.7130 7.7130 2.7626 2.7626 9.0793 9.0793 2.1576 2.1576 10.2418 10.2418 1.0918 1.0932 1.0932 12.3544 11.6174 11.6174
C10 6.4189 5.0869 7.6353 3.9084 8.9499 2.5396 10.1844 1.5261 11.4816 6.5981 6.5981 5.2017 5.2017 7.7130 7.7130 4.1958 4.1958 9.0793 9.0793 2.7626 2.7626 10.2418 10.2418 2.1576 2.1576 12.3544 11.6174 11.6174 1.0918 1.0932 1.0932
H11 1.0970 2.1542 2.1545 2.7742 2.7735 4.1981 4.1984 5.2144 5.2017 6.5981 1.7535 2.5066 3.0591 3.0599 2.5075 3.0940 2.5491 2.5473 3.0925 4.3895 4.7268 4.7257 4.3886 5.3903 5.0973 6.1829 5.1224 5.4159 7.3729 6.7522 6.9774
H12 1.0970 2.1542 2.1545 2.7742 2.7735 4.1981 4.1984 5.2144 5.2017 6.5981 1.7535 3.0591 2.5066 2.5075 3.0599 2.5491 3.0940 3.0925 2.5473 4.7268 4.3895 4.3886 4.7257 5.0973 5.3903 6.1829 5.4159 5.1224 7.3729 6.9774 6.7522
H13 2.1542 1.0970 2.7742 2.1545 4.1981 2.7735 5.2144 4.1984 6.5981 5.2017 2.5066 3.0591 1.7535 3.0940 2.5491 3.0599 2.5075 4.3895 4.7268 2.5473 3.0925 5.3903 5.0973 4.7257 4.3886 7.3729 6.7522 6.9774 6.1829 5.1224 5.4159
H14 2.1542 1.0970 2.7742 2.1545 4.1981 2.7735 5.2144 4.1984 6.5981 5.2017 3.0591 2.5066 1.7535 2.5491 3.0940 2.5075 3.0599 4.7268 4.3895 3.0925 2.5473 5.0973 5.3903 4.3886 4.7257 7.3729 6.9774 6.7522 6.1829 5.4159 5.1224
H15 2.1549 2.7755 1.0971 4.1997 2.1542 5.2133 2.7752 6.6044 4.1958 7.7130 3.0599 2.5075 3.0940 2.5491 1.7537 4.3918 4.7290 3.0597 2.5073 5.3896 5.0964 2.5482 3.0930 6.7269 6.9515 4.8809 4.7513 4.4138 8.6757 7.8705 7.6715
H16 2.1549 2.7755 1.0971 4.1997 2.1542 5.2133 2.7752 6.6044 4.1958 7.7130 2.5075 3.0599 2.5491 3.0940 1.7537 4.7290 4.3918 2.5073 3.0597 5.0964 5.3896 3.0930 2.5482 6.9515 6.7269 4.8809 4.4138 4.7513 8.6757 7.6715 7.8705
H17 2.7755 2.1549 4.1997 1.0971 5.2133 2.1542 6.6044 2.7752 7.7130 4.1958 3.0940 2.5491 3.0599 2.5075 4.3918 4.7290 1.7537 5.3896 5.0964 3.0597 2.5073 6.7269 6.9515 2.5482 3.0930 8.6757 7.8705 7.6715 4.8809 4.7513 4.4138
H18 2.7755 2.1549 4.1997 1.0971 5.2133 2.1542 6.6044 2.7752 7.7130 4.1958 2.5491 3.0940 2.5075 3.0599 4.7290 4.3918 1.7537 5.0964 5.3896 2.5073 3.0597 6.9515 6.7269 3.0930 2.5482 8.6757 7.6715 7.8705 4.8809 4.4138 4.7513
H19 2.7736 4.1982 2.1548 5.2123 1.0972 6.6020 2.1543 7.7233 2.7626 9.0793 2.5473 3.0925 4.3895 4.7268 3.0597 2.5073 5.3896 5.0964 1.7534 6.7254 6.9502 3.0576 2.5052 7.8430 7.6446 3.7684 2.5751 3.1183 9.8925 9.2018 9.3683
H20 2.7736 4.1982 2.1548 5.2123 1.0972 6.6020 2.1543 7.7233 2.7626 9.0793 3.0925 2.5473 4.7268 4.3895 2.5073 3.0597 5.0964 5.3896 1.7534 6.9502 6.7254 2.5052 3.0576 7.6446 7.8430 3.7684 3.1183 2.5751 9.8925 9.3683 9.2018
H21 4.1982 2.7736 5.2123 2.1548 6.6020 1.0972 7.7233 2.1543 9.0793 2.7626 4.3895 4.7268 2.5473 3.0925 5.3896 5.0964 3.0597 2.5073 6.7254 6.9502 1.7534 7.8430 7.6446 3.0576 2.5052 9.8925 9.2018 9.3683 3.7684 2.5751 3.1183
H22 4.1982 2.7736 5.2123 2.1548 6.6020 1.0972 7.7233 2.1543 9.0793 2.7626 4.7268 4.3895 3.0925 2.5473 5.0964 5.3896 2.5073 3.0597 6.9502 6.7254 1.7534 7.6446 7.8430 2.5052 3.0576 9.8925 9.3683 9.2018 3.7684 3.1183 2.5751
H23 4.1975 5.2136 2.7738 6.6031 2.1526 7.7226 1.0957 9.0870 2.1576 10.2418 4.7257 4.3886 5.3903 5.0973 2.5482 3.0930 6.7269 6.9515 3.0576 2.5052 7.8430 7.6446 1.7523 9.1761 9.3419 2.5050 3.0721 2.5194 11.1924 10.3698 10.2197
H24 4.1975 5.2136 2.7738 6.6031 2.1526 7.7226 1.0957 9.0870 2.1576 10.2418 4.3886 4.7257 5.0973 5.3903 3.0930 2.5482 6.9515 6.7269 2.5052 3.0576 7.6446 7.8430 1.7523 9.3419 9.1761 2.5050 2.5194 3.0721 11.1924 10.2197 10.3698
H25 5.2136 4.1975 6.6031 2.7738 7.7226 2.1526 9.0870 1.0957 10.2418 2.1576 5.3903 5.0973 4.7257 4.3886 6.7269 6.9515 2.5482 3.0930 7.8430 7.6446 3.0576 2.5052 9.1761 9.3419 1.7523 11.1924 10.3698 10.2197 2.5050 3.0721 2.5194
H26 5.2136 4.1975 6.6031 2.7738 7.7226 2.1526 9.0870 1.0957 10.2418 2.1576 5.0973 5.3903 4.3886 4.7257 6.9515 6.7269 3.0930 2.5482 7.6446 7.8430 2.5052 3.0576 9.3419 9.1761 1.7523 11.1924 10.2197 10.3698 2.5050 2.5194 3.0721
H27 6.0197 7.2689 4.7227 8.5595 3.4942 9.8151 2.1807 11.1037 1.0918 12.3544 6.1829 6.1829 7.3729 7.3729 4.8809 4.8809 8.6757 8.6757 3.7684 3.7684 9.8925 9.8925 2.5050 2.5050 11.1924 11.1924 1.7648 1.7648 13.2596 12.4514 12.4514
H28 5.2397 6.6298 4.2247 7.7495 2.8011 9.1124 2.1719 10.2793 1.0932 11.6174 5.1224 5.4159 6.7522 6.9774 4.7513 4.4138 7.8705 7.6715 2.5751 3.1183 9.2018 9.3683 3.0721 2.5194 10.3698 10.2197 1.7648 1.7636 12.4514 11.7208 11.8528
H29 5.2397 6.6298 4.2247 7.7495 2.8011 9.1124 2.1719 10.2793 1.0932 11.6174 5.4159 5.1224 6.9774 6.7522 4.4138 4.7513 7.6715 7.8705 3.1183 2.5751 9.3683 9.2018 2.5194 3.0721 10.2197 10.3698 1.7648 1.7636 12.4514 11.8528 11.7208
H30 7.2689 6.0197 8.5595 4.7227 9.8151 3.4942 11.1037 2.1807 12.3544 1.0918 7.3729 7.3729 6.1829 6.1829 8.6757 8.6757 4.8809 4.8809 9.8925 9.8925 3.7684 3.7684 11.1924 11.1924 2.5050 2.5050 13.2596 12.4514 12.4514 1.7648 1.7648
H31 6.6298 5.2397 7.7495 4.2247 9.1124 2.8011 10.2793 2.1719 11.6174 1.0932 6.7522 6.9774 5.1224 5.4159 7.8705 7.6715 4.7513 4.4138 9.2018 9.3683 2.5751 3.1183 10.3698 10.2197 3.0721 2.5194 12.4514 11.7208 11.8528 1.7648 1.7636
H32 6.6298 5.2397 7.7495 4.2247 9.1124 2.8011 10.2793 2.1719 11.6174 1.0932 6.9774 6.7522 5.4159 5.1224 7.6715 7.8705 4.4138 4.7513 9.3683 9.2018 3.1183 2.5751 10.2197 10.3698 2.5194 3.0721 12.4514 11.8528 11.7208 1.7648 1.7636
Maximum atom distance is 13.2596Å 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 113.198 C1 C3 C5 113.123
C2 C1 C3 113.198 C2 C4 C6 113.123
C3 C5 C7 113.231 C4 C6 C8 113.231
C5 C7 C9 112.595 C6 C8 C10 112.595
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.303 C1 C2 H14 109.303
C1 C3 H15 109.365 C1 C3 H16 109.365
C2 C1 H11 109.303 C2 C1 H12 109.303
C2 C4 H17 109.365 C2 C4 H18 109.365
C3 C1 H11 109.341 C3 C1 H12 109.341
C3 C5 H19 109.349 C3 C5 H20 109.349
C4 C2 H13 109.341 C4 C2 H14 109.341
C4 C6 H21 109.349 C4 C6 H22 109.349
C5 C3 H15 109.311 C5 C3 H16 109.311
C5 C7 H23 109.249 C5 C7 H24 109.249
C6 C4 H17 109.311 C6 C4 H18 109.311
C6 C8 H25 109.249 C6 C8 H26 109.249
C7 C5 H19 109.291 C7 C5 H20 109.291
C7 C9 H27 111.742 C7 C9 H28 110.955
C7 C9 H29 110.955 C8 C6 H21 109.291
C8 C6 H22 109.291 C8 C10 H30 111.742
C8 C10 H31 110.955 C8 C10 H32 110.955
C9 C7 H23 109.674 C9 C7 H24 109.674
C10 C8 H25 109.674 C10 C8 H26 109.674
H11 C1 H12 106.110 H13 C2 H14 106.110
H15 C3 H16 106.125 H17 C4 H18 106.125
H19 C5 H20 106.080 H21 C6 H22 106.080
H23 C7 H24 106.194 H25 C8 H26 106.194
H27 C9 H28 107.739 H27 C9 H29 107.739
H28 C9 H29 107.527 H30 C10 H31 107.739
H30 C10 H32 107.739 H31 C10 H32 107.527

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