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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

PBEPBEultrafine/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0001 0.7666 0.0000   0.6515 -0.4040 0.0000
C2 -0.0001 -0.7666 0.0000   -0.6515 0.4040 0.0000
C3 -1.4021 1.3868 0.0000   0.4395 -1.9225 0.0000
C4 1.4021 -1.3868 0.0000   -0.4395 1.9225 0.0000
C5 -1.4021 2.9198 0.0000   1.7423 -2.7305 0.0000
C6 1.4021 -2.9198 0.0000   -1.7423 2.7305 0.0000
C7 -2.8041 3.5407 0.0000   1.5309 -4.2493 0.0000
C8 2.8041 -3.5407 0.0000   -1.5309 4.2493 0.0000
C9 -2.7913 5.0717 0.0000   2.8387 -5.0453 0.0000
C10 2.7913 -5.0717 0.0000   -2.8387 5.0453 0.0000
H11 0.5647 1.1341 0.8874   1.2614 -0.1179 0.8874
H12 0.5647 1.1341 -0.8874   1.2614 -0.1179 -0.8874
H13 -0.5647 -1.1341 0.8874   -1.2614 0.1179 0.8874
H14 -0.5647 -1.1341 -0.8874   -1.2614 0.1179 -0.8874
H15 -1.9666 1.0191 -0.8874   -0.1705 -2.2084 -0.8874
H16 -1.9666 1.0191 0.8874   -0.1705 -2.2084 0.8874
H17 1.9666 -1.0191 -0.8874   0.1705 2.2084 -0.8874
H18 1.9666 -1.0191 0.8874   0.1705 2.2084 0.8874
H19 -0.8377 3.2882 0.8875   2.3528 -2.4450 0.8875
H20 -0.8377 3.2882 -0.8875   2.3528 -2.4450 -0.8875
H21 0.8377 -3.2882 0.8875   -2.3528 2.4450 0.8875
H22 0.8377 -3.2882 -0.8875   -2.3528 2.4450 -0.8875
H23 -3.3666 3.1717 -0.8870   0.9208 -4.5327 -0.8870
H24 -3.3666 3.1717 0.8870   0.9208 -4.5327 0.8870
H25 3.3666 -3.1717 -0.8870   -0.9208 4.5327 -0.8870
H26 3.3666 -3.1717 0.8870   -0.9208 4.5327 0.8870
H27 -3.8175 5.4915 0.0000   2.6546 -6.1387 0.0000
H28 -2.2667 5.4705 0.8938   3.4542 -4.8097 0.8938
H29 -2.2667 5.4705 -0.8938   3.4542 -4.8097 -0.8938
H30 3.8175 -5.4915 0.0000   -2.6546 6.1387 0.0000
H31 2.2667 -5.4705 0.8938   -3.4542 4.8097 0.8938
H32 2.2667 -5.4705 -0.8938   -3.4542 4.8097 -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 1.5331 1.5332 2.5696 2.5695 3.9440 3.9445 5.1396 5.1308 6.4711 1.1142 1.1142 2.1723 2.1723 2.1723 2.1723 2.8006 2.8006 2.8014 2.8014 4.2344 4.2344 4.2315 4.2315 5.2565 5.2565 6.0744 5.2976 5.2976 7.3305 6.6961 6.6961
C2 1.5331 2.5696 1.5332 3.9440 2.5695 5.1396 3.9445 6.4711 5.1308 2.1723 2.1723 1.1142 1.1142 2.8006 2.8006 2.1723 2.1723 4.2344 4.2344 2.8014 2.8014 5.2565 5.2565 4.2315 4.2315 7.3305 6.6961 6.6961 6.0744 5.2976 5.2976
C3 1.5332 2.5696 3.9441 1.5330 5.1391 2.5700 6.4786 3.9380 7.7004 2.1724 2.1724 2.8006 2.8006 1.1142 1.1142 4.2337 4.2337 2.1728 2.1728 5.2592 5.2592 2.7986 2.7986 6.6563 6.6563 4.7627 4.2689 4.2689 8.6345 7.8283 7.8283
C4 2.5696 1.5332 3.9441 5.1391 1.5330 6.4786 2.5700 7.7004 3.9380 2.8006 2.8006 2.1724 2.1724 4.2337 4.2337 1.1142 1.1142 5.2592 5.2592 2.1728 2.1728 6.6563 6.6563 2.7986 2.7986 8.6345 7.8283 7.8283 4.7627 4.2689 4.2689
C5 2.5695 3.9440 1.5330 5.1391 6.4780 1.5334 7.7091 2.5613 9.0248 2.8008 2.8008 4.2335 4.2335 2.1723 2.1723 5.2584 5.2584 1.1144 1.1144 6.6591 6.6591 2.1702 2.1702 7.7867 7.7867 3.5282 2.8377 2.8377 9.8992 9.2009 9.2009
C6 3.9440 2.5695 5.1391 1.5330 6.4780 7.7091 1.5334 9.0248 2.5613 4.2335 4.2335 2.8008 2.8008 5.2584 5.2584 2.1723 2.1723 6.6591 6.6591 1.1144 1.1144 7.7867 7.7867 2.1702 2.1702 9.8992 9.2009 9.2009 3.5282 2.8377 2.8377
C7 3.9445 5.1396 2.5700 6.4786 1.5334 7.7091 9.0332 1.5310 10.2704 4.2342 4.2342 5.2589 5.2589 2.8013 2.8013 6.6588 6.6588 2.1722 2.1722 7.7900 7.7900 1.1133 1.1133 9.1608 9.1608 2.1983 2.1936 2.1936 11.1994 10.3786 10.3786
C8 5.1396 3.9445 6.4786 2.5700 7.7091 1.5334 9.0332 10.2704 1.5310 5.2589 5.2589 4.2342 4.2342 6.6588 6.6588 2.8013 2.8013 7.7900 7.7900 2.1722 2.1722 9.1608 9.1608 1.1133 1.1133 11.1994 10.3786 10.3786 2.1983 2.1936 2.1936
C9 5.1308 6.4711 3.9380 7.7004 2.5613 9.0248 1.5310 10.2704 11.5780 5.2492 5.2492 6.6525 6.6525 4.2297 4.2297 7.7796 7.7796 2.7901 2.7901 9.1566 9.1566 2.1743 2.1743 10.3276 10.3276 1.1088 1.1105 1.1105 12.4602 11.7269 11.7269
C10 6.4711 5.1308 7.7004 3.9380 9.0248 2.5613 10.2704 1.5310 11.5780 6.6525 6.6525 5.2492 5.2492 7.7796 7.7796 4.2297 4.2297 9.1566 9.1566 2.7901 2.7901 10.3276 10.3276 2.1743 2.1743 12.4602 11.7269 11.7269 1.1088 1.1105 1.1105
H11 1.1142 2.1723 2.1724 2.8006 2.8008 4.2335 4.2342 5.2589 5.2492 6.6525 1.7748 2.5338 3.0935 3.0936 2.5339 3.1227 2.5694 2.5704 3.1236 4.4307 4.7729 4.7703 4.4280 5.4350 5.1371 6.2433 5.1789 5.4767 7.4342 6.8204 7.0491
H12 1.1142 2.1723 2.1724 2.8006 2.8008 4.2335 4.2342 5.2589 5.2492 6.6525 1.7748 3.0935 2.5338 2.5339 3.0936 2.5694 3.1227 3.1236 2.5704 4.7729 4.4307 4.4280 4.7703 5.1371 5.4350 6.2433 5.4767 5.1789 7.4342 7.0491 6.8204
H13 2.1723 1.1142 2.8006 2.1724 4.2335 2.8008 5.2589 4.2342 6.6525 5.2492 2.5338 3.0935 1.7748 3.1227 2.5694 3.0936 2.5339 4.4307 4.7729 2.5704 3.1236 5.4350 5.1371 4.7703 4.4280 7.4342 6.8204 7.0491 6.2433 5.1789 5.4767
H14 2.1723 1.1142 2.8006 2.1724 4.2335 2.8008 5.2589 4.2342 6.6525 5.2492 3.0935 2.5338 1.7748 2.5694 3.1227 2.5339 3.0936 4.7729 4.4307 3.1236 2.5704 5.1371 5.4350 4.4280 4.7703 7.4342 7.0491 6.8204 6.2433 5.4767 5.1789
H15 2.1723 2.8006 1.1142 4.2337 2.1723 5.2584 2.8013 6.6588 4.2297 7.7796 3.0936 2.5339 3.1227 2.5694 1.7748 4.4300 4.7723 3.0941 2.5344 5.4376 5.1397 2.5678 3.1213 6.7828 7.0110 4.9209 4.8039 4.4615 8.7539 7.9504 7.7483
H16 2.1723 2.8006 1.1142 4.2337 2.1723 5.2584 2.8013 6.6588 4.2297 7.7796 2.5339 3.0936 2.5694 3.1227 1.7748 4.7723 4.4300 2.5344 3.0941 5.1397 5.4376 3.1213 2.5678 7.0110 6.7828 4.9209 4.4615 4.8039 8.7539 7.7483 7.9504
H17 2.8006 2.1723 4.2337 1.1142 5.2584 2.1723 6.6588 2.8013 7.7796 4.2297 3.1227 2.5694 3.0936 2.5339 4.4300 4.7723 1.7748 5.4376 5.1397 3.0941 2.5344 6.7828 7.0110 2.5678 3.1213 8.7539 7.9504 7.7483 4.9209 4.8039 4.4615
H18 2.8006 2.1723 4.2337 1.1142 5.2584 2.1723 6.6588 2.8013 7.7796 4.2297 2.5694 3.1227 2.5339 3.0936 4.7723 4.4300 1.7748 5.1397 5.4376 2.5344 3.0941 7.0110 6.7828 3.1213 2.5678 8.7539 7.7483 7.9504 4.9209 4.4615 4.8039
H19 2.8014 4.2344 2.1728 5.2592 1.1144 6.6591 2.1722 7.7900 2.7901 9.1566 2.5704 3.1236 4.4307 4.7729 3.0941 2.5344 5.4376 5.1397 1.7750 6.7864 7.0147 3.0916 2.5316 7.9091 7.7075 3.8107 2.6086 3.1588 9.9770 9.2926 9.4618
H20 2.8014 4.2344 2.1728 5.2592 1.1144 6.6591 2.1722 7.7900 2.7901 9.1566 3.1236 2.5704 4.7729 4.4307 2.5344 3.0941 5.1397 5.4376 1.7750 7.0147 6.7864 2.5316 3.0916 7.7075 7.9091 3.8107 3.1588 2.6086 9.9770 9.4618 9.2926
H21 4.2344 2.8014 5.2592 2.1728 6.6591 1.1144 7.7900 2.1722 9.1566 2.7901 4.4307 4.7729 2.5704 3.1236 5.4376 5.1397 3.0941 2.5344 6.7864 7.0147 1.7750 7.9091 7.7075 3.0916 2.5316 9.9770 9.2926 9.4618 3.8107 2.6086 3.1588
H22 4.2344 2.8014 5.2592 2.1728 6.6591 1.1144 7.7900 2.1722 9.1566 2.7901 4.7729 4.4307 3.1236 2.5704 5.1397 5.4376 2.5344 3.0941 7.0147 6.7864 1.7750 7.7075 7.9091 2.5316 3.0916 9.9770 9.4618 9.2926 3.8107 3.1588 2.6086
H23 4.2315 5.2565 2.7986 6.6563 2.1702 7.7867 1.1133 9.1608 2.1743 10.3276 4.7703 4.4280 5.4350 5.1371 2.5678 3.1213 6.7828 7.0110 3.0916 2.5316 7.9091 7.7075 1.7741 9.2506 9.4192 2.5242 3.1090 2.5484 11.2893 10.4687 10.3161
H24 4.2315 5.2565 2.7986 6.6563 2.1702 7.7867 1.1133 9.1608 2.1743 10.3276 4.4280 4.7703 5.1371 5.4350 3.1213 2.5678 7.0110 6.7828 2.5316 3.0916 7.7075 7.9091 1.7741 9.4192 9.2506 2.5242 2.5484 3.1090 11.2893 10.3161 10.4687
H25 5.2565 4.2315 6.6563 2.7986 7.7867 2.1702 9.1608 1.1133 10.3276 2.1743 5.4350 5.1371 4.7703 4.4280 6.7828 7.0110 2.5678 3.1213 7.9091 7.7075 3.0916 2.5316 9.2506 9.4192 1.7741 11.2893 10.4687 10.3161 2.5242 3.1090 2.5484
H26 5.2565 4.2315 6.6563 2.7986 7.7867 2.1702 9.1608 1.1133 10.3276 2.1743 5.1371 5.4350 4.4280 4.7703 7.0110 6.7828 3.1213 2.5678 7.7075 7.9091 2.5316 3.0916 9.4192 9.2506 1.7741 11.2893 10.3161 10.4687 2.5242 2.5484 3.1090
H27 6.0744 7.3305 4.7627 8.6345 3.5282 9.8992 2.1983 11.1994 1.1088 12.4602 6.2433 6.2433 7.4342 7.4342 4.9209 4.9209 8.7539 8.7539 3.8107 3.8107 9.9770 9.9770 2.5242 2.5242 11.2893 11.2893 1.7901 1.7901 13.3761 12.5691 12.5691
H28 5.2976 6.6961 4.2689 7.8283 2.8377 9.2009 2.1936 10.3786 1.1105 11.7269 5.1789 5.4767 6.8204 7.0491 4.8039 4.4615 7.9504 7.7483 2.6086 3.1588 9.2926 9.4618 3.1090 2.5484 10.4687 10.3161 1.7901 1.7876 12.5691 11.8431 11.9772
H29 5.2976 6.6961 4.2689 7.8283 2.8377 9.2009 2.1936 10.3786 1.1105 11.7269 5.4767 5.1789 7.0491 6.8204 4.4615 4.8039 7.7483 7.9504 3.1588 2.6086 9.4618 9.2926 2.5484 3.1090 10.3161 10.4687 1.7901 1.7876 12.5691 11.9772 11.8431
H30 7.3305 6.0744 8.6345 4.7627 9.8992 3.5282 11.1994 2.1983 12.4602 1.1088 7.4342 7.4342 6.2433 6.2433 8.7539 8.7539 4.9209 4.9209 9.9770 9.9770 3.8107 3.8107 11.2893 11.2893 2.5242 2.5242 13.3761 12.5691 12.5691 1.7901 1.7901
H31 6.6961 5.2976 7.8283 4.2689 9.2009 2.8377 10.3786 2.1936 11.7269 1.1105 6.8204 7.0491 5.1789 5.4767 7.9504 7.7483 4.8039 4.4615 9.2926 9.4618 2.6086 3.1588 10.4687 10.3161 3.1090 2.5484 12.5691 11.8431 11.9772 1.7901 1.7876
H32 6.6961 5.2976 7.8283 4.2689 9.2009 2.8377 10.3786 2.1936 11.7269 1.1105 7.0491 6.8204 5.4767 5.1789 7.7483 7.9504 4.4615 4.8039 9.4618 9.2926 3.1588 2.6086 10.3161 10.4687 2.5484 3.1090 12.5691 11.9772 11.8431 1.7901 1.7876
Maximum atom distance is 13.3761Å 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 113.859 C1 C3 C5 113.863
C2 C1 C3 113.859 C2 C4 C6 113.863
C3 C5 C7 113.887 C4 C6 C8 113.887
C5 C7 C9 113.405 C6 C8 C10 113.405
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H13 109.263 C1 C2 H14 109.263
C1 C3 H15 109.260 C1 C3 H16 109.260
C2 C1 H11 109.263 C2 C1 H12 109.263
C2 C4 H17 109.260 C2 C4 H18 109.260
C3 C1 H11 109.270 C3 C1 H12 109.270
C3 C5 H19 109.302 C3 C5 H20 109.302
C4 C2 H13 109.270 C4 C2 H14 109.270
C4 C6 H21 109.302 C4 C6 H22 109.302
C5 C3 H15 109.270 C5 C3 H16 109.270
C5 C7 H23 109.131 C5 C7 H24 109.131
C6 C4 H17 109.270 C6 C4 H18 109.270
C6 C8 H25 109.131 C6 C8 H26 109.131
C7 C5 H19 109.221 C7 C5 H20 109.221
C7 C9 H27 111.769 C7 C9 H28 111.294
C7 C9 H29 111.294 C8 C6 H21 109.221
C8 C6 H22 109.221 C8 C10 H30 111.769
C8 C10 H31 111.294 C8 C10 H32 111.294
C9 C7 H23 109.617 C9 C7 H24 109.617
C10 C8 H25 109.617 C10 C8 H26 109.617
H11 C1 H12 105.586 H13 C2 H14 105.586
H15 C3 H16 105.587 H17 C4 H18 105.587
H19 C5 H20 105.575 H21 C6 H22 105.575
H23 C7 H24 105.646 H25 C8 H26 105.646
H27 C9 H28 107.529 H27 C9 H29 107.529
H28 C9 H29 107.198 H30 C10 H31 107.529
H30 C10 H32 107.529 H31 C10 H32 107.198

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