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Geometry for C9H20 (Nonane) 1A1 C2V

1910171554
InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3 INChIKey=BKIMMITUMNQMOS-UHFFFAOYSA-N

PBEPBEultrafine/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3613   0.3613 0.0000 0.0000
C2 0.0000 1.2851 -0.4790   -0.4790 0.0000 1.2851
C3 0.0000 -1.2851 -0.4790   -0.4790 0.0000 -1.2851
C4 0.0000 2.5703 0.3610   0.3610 0.0000 2.5703
C5 0.0000 -2.5703 0.3610   0.3610 0.0000 -2.5703
C6 0.0000 3.8556 -0.4790   -0.4790 0.0000 3.8556
C7 0.0000 -3.8556 -0.4790   -0.4790 0.0000 -3.8556
C8 0.0000 5.1329 0.3691   0.3691 0.0000 5.1329
C9 0.0000 -5.1329 0.3691   0.3691 0.0000 -5.1329
H10 0.8845 0.0000 1.0298   1.0298 0.8845 -0.0000
H11 -0.8845 0.0000 1.0298   1.0298 -0.8845 0.0000
H12 0.8845 1.2850 -1.1474   -1.1474 0.8845 1.2850
H13 -0.8845 1.2850 -1.1474   -1.1474 -0.8845 1.2850
H14 -0.8845 -1.2850 -1.1474   -1.1474 -0.8845 -1.2850
H15 0.8845 -1.2850 -1.1474   -1.1474 0.8845 -1.2850
H16 0.8845 2.5714 1.0296   1.0296 0.8845 2.5714
H17 -0.8845 2.5714 1.0296   1.0296 -0.8845 2.5714
H18 -0.8845 -2.5714 1.0296   1.0296 -0.8845 -2.5714
H19 0.8845 -2.5714 1.0296   1.0296 0.8845 -2.5714
H20 -0.8840 3.8538 -1.1464   -1.1464 -0.8840 3.8538
H21 0.8840 3.8538 -1.1464   -1.1464 0.8840 3.8538
H22 0.8840 -3.8538 -1.1464   -1.1464 0.8840 -3.8538
H23 -0.8840 -3.8538 -1.1464   -1.1464 -0.8840 -3.8538
H24 0.0000 6.0392 -0.2607   -0.2607 0.0000 6.0392
H25 -0.8904 5.1783 1.0216   1.0216 -0.8904 5.1783
H26 0.8904 5.1783 1.0216   1.0216 0.8904 5.1783
H27 0.0000 -6.0392 -0.2607   -0.2607 0.0000 -6.0392
H28 0.8904 -5.1783 1.0216   1.0216 0.8904 -5.1783
H29 -0.8904 -5.1783 1.0216   1.0216 -0.8904 -5.1783
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22 H23 H24 H25 H26 H27 H28 H29
C1 1.5354 1.5354 2.5703 2.5703 3.9461 3.9461 5.1329 5.1329 1.1087 1.1087 2.1702 2.1702 2.1702 2.1702 2.8002 2.8002 2.8002 2.8002 4.2316 4.2316 4.2316 4.2316 6.0712 5.2956 5.2956 6.0712 5.2956 5.2956
C2 1.5354 2.5702 1.5353 3.9458 2.5705 5.1407 3.9401 6.4737 2.1703 2.1703 1.1087 1.1087 2.7991 2.7991 2.1708 2.1708 4.2344 4.2344 2.7973 2.7973 5.2569 5.2569 4.7591 4.2663 4.2663 7.3276 6.6948 6.6948
C3 1.5354 2.5702 3.9458 1.5353 5.1407 2.5705 6.4737 3.9401 2.1703 2.1703 2.7991 2.7991 1.1087 1.1087 4.2344 4.2344 2.1708 2.1708 5.2569 5.2569 2.7973 2.7973 7.3276 6.6948 6.6948 4.7591 4.2663 4.2663
C4 2.5703 1.5353 3.9458 5.1405 1.5355 6.4805 2.5626 7.7031 2.7993 2.7993 2.1701 2.1701 4.2333 4.2333 1.1088 1.1088 5.2598 5.2598 2.1682 2.1682 6.6575 6.6575 3.5242 2.8339 2.8339 8.6319 7.8275 7.8275
C5 2.5703 3.9458 1.5353 5.1405 6.4805 1.5355 7.7031 2.5626 2.7993 2.7993 4.2333 4.2333 2.1701 2.1701 5.2598 5.2598 1.1088 1.1088 6.6575 6.6575 2.1682 2.1682 8.6319 7.8275 7.8275 3.5242 2.8339 2.8339
C6 3.9461 2.5705 5.1407 1.5355 6.4805 7.7112 1.5332 9.0284 4.2337 4.2337 2.7995 2.7995 5.2588 5.2588 2.1697 2.1697 6.6607 6.6607 1.1076 1.1076 7.7885 7.7885 2.1945 2.1896 2.1896 9.8972 9.2009 9.2009
C7 3.9461 5.1407 2.5705 6.4805 1.5355 7.7112 9.0284 1.5332 4.2337 4.2337 5.2588 5.2588 2.7995 2.7995 6.6607 6.6607 2.1697 2.1697 7.7885 7.7885 1.1076 1.1076 9.8972 9.2009 9.2009 2.1945 2.1896 2.1896
C8 5.1329 3.9401 6.4737 2.5626 7.7031 1.5332 9.0284 10.2657 5.2502 5.2502 4.2294 4.2294 6.6537 6.6537 2.7892 2.7892 7.7829 7.7829 2.1712 2.1712 9.1563 9.1563 1.1037 1.1048 1.1048 11.1898 10.3701 10.3701
C9 5.1329 6.4737 3.9401 7.7031 2.5626 9.0284 1.5332 10.2657 5.2502 5.2502 6.6537 6.6537 4.2294 4.2294 7.7829 7.7829 2.7892 2.7892 9.1563 9.1563 2.1712 2.1712 11.1898 10.3701 10.3701 1.1037 1.1048 1.1048
H10 1.1087 2.1703 2.1703 2.7993 2.7993 4.2337 4.2337 5.2502 5.2502 1.7690 2.5281 3.0856 3.0856 2.5281 2.5714 3.1211 3.1211 2.5714 4.7660 4.4258 4.4258 4.7660 6.2386 5.4741 5.1783 6.2386 5.1783 5.4741
H11 1.1087 2.1703 2.1703 2.7993 2.7993 4.2337 4.2337 5.2502 5.2502 1.7690 3.0856 2.5281 2.5281 3.0856 3.1211 2.5714 2.5714 3.1211 4.4258 4.7660 4.7660 4.4258 6.2386 5.1783 5.4741 6.2386 5.4741 5.1783
H12 2.1702 1.1087 2.7991 2.1701 4.2333 2.7995 5.2588 4.2294 6.6537 2.5281 3.0856 1.7691 3.1201 2.5701 2.5286 3.0860 4.7687 4.4284 3.1187 2.5687 5.1388 5.4346 4.9164 4.7971 4.4567 7.4306 6.8176 7.0448
H13 2.1702 1.1087 2.7991 2.1701 4.2333 2.7995 5.2588 4.2294 6.6537 3.0856 2.5281 1.7691 2.5701 3.1201 3.0860 2.5286 4.4284 4.7687 2.5687 3.1187 5.4346 5.1388 4.9164 4.4567 4.7971 7.4306 7.0448 6.8176
H14 2.1702 2.7991 1.1087 4.2333 2.1701 5.2588 2.7995 6.6537 4.2294 3.0856 2.5281 3.1201 2.5701 1.7691 4.7687 4.4284 2.5286 3.0860 5.1388 5.4346 3.1187 2.5687 7.4306 6.8176 7.0448 4.9164 4.7971 4.4567
H15 2.1702 2.7991 1.1087 4.2333 2.1701 5.2588 2.7995 6.6537 4.2294 2.5281 3.0856 2.5701 3.1201 1.7691 4.4284 4.7687 3.0860 2.5286 5.4346 5.1388 2.5687 3.1187 7.4306 7.0448 6.8176 4.9164 4.4567 4.7971
H16 2.8002 2.1708 4.2344 1.1088 5.2598 2.1697 6.6607 2.7892 7.7829 2.5714 3.1211 2.5286 3.0860 4.7687 4.4284 1.7690 5.4385 5.1428 3.0833 2.5258 6.7836 7.0104 3.8044 3.1538 2.6069 8.7516 7.7497 7.9504
H17 2.8002 2.1708 4.2344 1.1088 5.2598 2.1697 6.6607 2.7892 7.7829 3.1211 2.5714 3.0860 2.5286 4.4284 4.7687 1.7690 5.1428 5.4385 2.5258 3.0833 7.0104 6.7836 3.8044 2.6069 3.1538 8.7516 7.9504 7.7497
H18 2.8002 4.2344 2.1708 5.2598 1.1088 6.6607 2.1697 7.7829 2.7892 3.1211 2.5714 4.7687 4.4284 2.5286 3.0860 5.4385 5.1428 1.7690 6.7836 7.0104 3.0833 2.5258 8.7516 7.7497 7.9504 3.8044 3.1538 2.6069
H19 2.8002 4.2344 2.1708 5.2598 1.1088 6.6607 2.1697 7.7829 2.7892 2.5714 3.1211 4.4284 4.7687 3.0860 2.5286 5.1428 5.4385 1.7690 7.0104 6.7836 2.5258 3.0833 8.7516 7.9504 7.7497 3.8044 2.6069 3.1538
H20 4.2316 2.7973 5.2569 2.1682 6.6575 1.1076 7.7885 2.1712 9.1563 4.7660 4.4258 3.1187 2.5687 5.1388 5.4346 3.0833 2.5258 6.7836 7.0104 1.7680 7.9077 7.7075 2.5184 2.5406 3.0989 9.9718 9.4566 9.2886
H21 4.2316 2.7973 5.2569 2.1682 6.6575 1.1076 7.7885 2.1712 9.1563 4.4258 4.7660 2.5687 3.1187 5.4346 5.1388 2.5258 3.0833 7.0104 6.7836 1.7680 7.7075 7.9077 2.5184 3.0989 2.5406 9.9718 9.2886 9.4566
H22 4.2316 5.2569 2.7973 6.6575 2.1682 7.7885 1.1076 9.1563 2.1712 4.4258 4.7660 5.1388 5.4346 3.1187 2.5687 6.7836 7.0104 3.0833 2.5258 7.9077 7.7075 1.7680 9.9718 9.4566 9.2886 2.5184 2.5406 3.0989
H23 4.2316 5.2569 2.7973 6.6575 2.1682 7.7885 1.1076 9.1563 2.1712 4.7660 4.4258 5.4346 5.1388 2.5687 3.1187 7.0104 6.7836 2.5258 3.0833 7.7075 7.9077 1.7680 9.9718 9.2886 9.4566 2.5184 3.0989 2.5406
H24 6.0712 4.7591 7.3276 3.5242 8.6319 2.1945 9.8972 1.1037 11.1898 6.2386 6.2386 4.9164 4.9164 7.4306 7.4306 3.8044 3.8044 8.7516 8.7516 2.5184 2.5184 9.9718 9.9718 1.7828 1.7828 12.0785 11.3257 11.3257
H25 5.2956 4.2663 6.6948 2.8339 7.8275 2.1896 9.2009 1.1048 10.3701 5.4741 5.1783 4.7971 4.4567 6.8176 7.0448 3.1538 2.6069 7.7497 7.9504 2.5406 3.0989 9.4566 9.2886 1.7828 1.7808 11.3257 10.5086 10.3566
H26 5.2956 4.2663 6.6948 2.8339 7.8275 2.1896 9.2009 1.1048 10.3701 5.1783 5.4741 4.4567 4.7971 7.0448 6.8176 2.6069 3.1538 7.9504 7.7497 3.0989 2.5406 9.2886 9.4566 1.7828 1.7808 11.3257 10.3566 10.5086
H27 6.0712 7.3276 4.7591 8.6319 3.5242 9.8972 2.1945 11.1898 1.1037 6.2386 6.2386 7.4306 7.4306 4.9164 4.9164 8.7516 8.7516 3.8044 3.8044 9.9718 9.9718 2.5184 2.5184 12.0785 11.3257 11.3257 1.7828 1.7828
H28 5.2956 6.6948 4.2663 7.8275 2.8339 9.2009 2.1896 10.3701 1.1048 5.1783 5.4741 6.8176 7.0448 4.7971 4.4567 7.7497 7.9504 3.1538 2.6069 9.4566 9.2886 2.5406 3.0989 11.3257 10.5086 10.3566 1.7828 1.7808
H29 5.2956 6.6948 4.2663 7.8275 2.8339 9.2009 2.1896 10.3701 1.1048 5.4741 5.1783 7.0448 6.8176 4.4567 4.7971 7.9504 7.7497 2.6069 3.1538 9.2886 9.4566 3.0989 2.5406 11.3257 10.3566 10.5086 1.7828 1.7808
Maximum atom distance is 12.0785Å between atoms H24 and H27.
picture of Nonane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 113.653 C1 C3 C5 113.653
C2 C1 C3 113.639 C2 C4 C6 113.669
C3 C5 C7 113.669 C4 C6 C8 113.251
C5 C7 C9 113.251
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 109.263 C1 C2 H13 109.263
C1 C3 H14 109.263 C1 C3 H15 109.263
C2 C1 H10 109.266 C2 C1 H11 109.266
C2 C4 H16 109.314 C2 C4 H17 109.314
C3 C1 H10 109.266 C3 C1 H11 109.266
C3 C5 H18 109.314 C3 C5 H19 109.314
C4 C2 H12 109.261 C4 C2 H13 109.261
C4 C6 H20 109.162 C4 C6 H21 109.162
C5 C3 H14 109.261 C5 C3 H15 109.261
C5 C7 H22 109.162 C5 C7 H23 109.162
C6 C4 H16 109.210 C6 C4 H17 109.210
C6 C8 H24 111.623 C6 C8 H25 111.160
C6 C8 H26 111.160 C7 C5 H14 96.635
C7 C5 H15 96.635 C7 C9 H27 111.623
C7 C9 H28 111.160 C7 C9 H29 111.160
C8 C6 H20 109.554 C8 C6 H21 109.554
C9 C7 H22 109.554 C9 C7 H23 109.554
H10 C1 H11 105.842 H12 C2 H13 105.845
H14 C3 H15 105.845 H16 C4 H17 105.828
H18 C5 H19 105.828 H20 C6 H21 105.893
H22 C7 H23 105.893 H24 C8 H25 107.650
H24 C8 H26 107.650 H25 C8 H26 107.398
H27 C9 H28 107.650 H27 C9 H29 107.650
H28 C9 H29 107.398

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