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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

B3PW91/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3593   0.3593 0.0000 0.0000
C2 0.0000 1.2794 -0.4785   -0.4785 0.0000 1.2794
C3 0.0000 -1.2794 -0.4785   -0.4785 0.0000 -1.2794
C4 0.0000 2.5584 0.3597   0.3597 0.0000 2.5584
C5 0.0000 -2.5584 0.3597   0.3597 0.0000 -2.5584
C6 0.0000 3.8386 -0.4769   -0.4769 0.0000 3.8386
C7 0.0000 -3.8386 -0.4769   -0.4769 0.0000 -3.8386
C8 0.0000 5.1102 0.3689   0.3689 0.0000 5.1102
C9 0.0000 -5.1102 0.3689   0.3689 0.0000 -5.1102
H10 0.8782 0.0000 1.0222   1.0222 0.8782 0.0000
H11 -0.8782 0.0000 1.0222   1.0222 -0.8782 0.0000
H12 0.8782 1.2796 -1.1414   -1.1414 0.8782 1.2796
H13 -0.8782 1.2796 -1.1414   -1.1414 -0.8782 1.2796
H14 -0.8782 -1.2796 -1.1414   -1.1414 -0.8782 -1.2796
H15 0.8782 -1.2796 -1.1414   -1.1414 0.8782 -1.2796
H16 0.8782 2.5590 1.0228   1.0228 0.8782 2.5590
H17 -0.8782 2.5590 1.0228   1.0228 -0.8782 2.5590
H18 -0.8782 -2.5590 1.0228   1.0228 -0.8782 -2.5590
H19 0.8782 -2.5590 1.0228   1.0228 0.8782 -2.5590
H20 -0.8777 3.8381 -1.1389   -1.1389 -0.8777 3.8381
H21 0.8777 3.8381 -1.1389   -1.1389 0.8777 3.8381
H22 0.8777 -3.8381 -1.1389   -1.1389 0.8777 -3.8381
H23 -0.8777 -3.8381 -1.1389   -1.1389 -0.8777 -3.8381
H24 0.0000 6.0097 -0.2572   -0.2572 0.0000 6.0097
H25 -0.8844 5.1556 1.0163   1.0163 -0.8844 5.1556
H26 0.8844 5.1556 1.0163   1.0163 0.8844 5.1556
H27 0.0000 -6.0097 -0.2572   -0.2572 0.0000 -6.0097
H28 0.8844 -5.1556 1.0163   1.0163 0.8844 -5.1556
H29 -0.8844 -5.1556 1.0163   1.0163 -0.8844 -5.1556
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 1.5293 1.5293 2.5584 2.5584 3.9286 3.9286 5.1102 5.1102 1.1003 1.1003 2.1588 2.1588 2.1588 2.1588 2.7857 2.7857 2.7857 2.7857 4.2126 4.2126 4.2126 4.2126 6.0413 5.2720 5.2720 6.0413 5.2720 5.2720
C2 1.5293 2.5588 1.5292 3.9283 2.5592 5.1181 3.9234 6.4456 2.1587 2.1587 1.1003 1.1003 2.7855 2.7855 2.1593 2.1593 4.2141 4.2141 2.7845 2.7845 5.2341 5.2341 4.7355 4.2475 4.2475 7.2925 6.6652 6.6652
C3 1.5293 2.5588 3.9283 1.5292 5.1181 2.5592 6.4456 3.9234 2.1587 2.1587 2.7855 2.7855 1.1003 1.1003 4.2141 4.2141 2.1593 2.1593 5.2341 5.2341 2.7845 2.7845 7.2925 6.6652 6.6652 4.7355 4.2475 4.2475
C4 2.5584 1.5292 3.9283 5.1168 1.5293 6.4515 2.5518 7.6686 2.7849 2.7849 2.1587 2.1587 4.2136 4.2136 1.1004 1.1004 5.2344 5.2344 2.1573 2.1573 6.6281 6.6281 3.5060 2.8211 2.8211 8.5903 7.7922 7.7922
C5 2.5584 3.9283 1.5292 5.1168 6.4515 1.5293 7.6686 2.5518 2.7849 2.7849 4.2136 4.2136 2.1587 2.1587 5.2344 5.2344 1.1004 1.1004 6.6281 6.6281 2.1573 2.1573 8.5903 7.7922 7.7922 3.5060 2.8211 2.8211
C6 3.9286 2.5592 5.1181 1.5293 6.4515 7.6773 1.5272 8.9887 4.2135 4.2135 2.7860 2.7860 5.2353 5.2353 2.1581 2.1581 6.6295 6.6295 1.0994 1.0994 7.7551 7.7551 2.1822 2.1785 2.1785 9.8508 9.1601 9.1601
C7 3.9286 5.1181 2.5592 6.4515 1.5293 7.6773 8.9887 1.5272 4.2135 4.2135 5.2353 5.2353 2.7860 2.7860 6.6295 6.6295 2.1581 2.1581 7.7551 7.7551 1.0994 1.0994 9.8508 9.1601 9.1601 2.1822 2.1785 2.1785
C8 5.1102 3.9234 6.4456 2.5518 7.6686 1.5272 8.9887 10.2204 5.2261 5.2261 4.2102 4.2102 6.6243 6.6243 2.7762 2.7762 7.7470 7.7470 2.1592 2.1592 9.1168 9.1168 1.0960 1.0970 1.0970 11.1376 10.3241 10.3241
C9 5.1102 6.4456 3.9234 7.6686 2.5518 8.9887 1.5272 10.2204 5.2261 5.2261 6.6243 6.6243 4.2102 4.2102 7.7470 7.7470 2.7762 2.7762 9.1168 9.1168 2.1592 2.1592 11.1376 10.3241 10.3241 1.0960 1.0970 1.0970
H10 1.1003 2.1587 2.1587 2.7849 2.7849 4.2135 4.2135 5.2261 5.2261 1.7563 2.5136 3.0665 3.0665 2.5136 2.5590 3.1038 3.1038 2.5590 4.7418 4.4047 4.4047 4.7418 6.2069 5.4485 5.1556 6.2069 5.1556 5.4485
H11 1.1003 2.1587 2.1587 2.7849 2.7849 4.2135 4.2135 5.2261 5.2261 1.7563 3.0665 2.5136 2.5136 3.0665 3.1038 2.5590 2.5590 3.1038 4.4047 4.7418 4.7418 4.4047 6.2069 5.1556 5.4485 6.2069 5.4485 5.1556
H12 2.1588 1.1003 2.7855 2.1587 4.2136 2.7860 5.2353 4.2102 6.6243 2.5136 3.0665 1.7565 3.1039 2.5591 2.5141 3.0669 4.7438 4.4066 3.1032 2.5586 5.1177 5.4106 4.8916 4.7734 4.4361 7.3951 6.7872 7.0124
H13 2.1588 1.1003 2.7855 2.1587 4.2136 2.7860 5.2353 4.2102 6.6243 3.0665 2.5136 1.7565 2.5591 3.1039 3.0669 2.5141 4.4066 4.7438 2.5586 3.1032 5.4106 5.1177 4.8916 4.4361 4.7734 7.3951 7.0124 6.7872
H14 2.1588 2.7855 1.1003 4.2136 2.1587 5.2353 2.7860 6.6243 4.2102 3.0665 2.5136 3.1039 2.5591 1.7565 4.7438 4.4066 2.5141 3.0669 5.1177 5.4106 3.1032 2.5586 7.3951 6.7872 7.0124 4.8916 4.7734 4.4361
H15 2.1588 2.7855 1.1003 4.2136 2.1587 5.2353 2.7860 6.6243 4.2102 2.5136 3.0665 2.5591 3.1039 1.7565 4.4066 4.7438 3.0669 2.5141 5.4106 5.1177 2.5586 3.1032 7.3951 7.0124 6.7872 4.8916 4.4361 4.7734
H16 2.7857 2.1593 4.2141 1.1004 5.2344 2.1581 6.6295 2.7762 7.7470 2.5590 3.1038 2.5141 3.0669 4.7438 4.4066 1.7564 5.4111 5.1181 3.0647 2.5118 6.7525 6.9771 3.7838 3.1383 2.5965 8.7083 7.7146 7.9134
H17 2.7857 2.1593 4.2141 1.1004 5.2344 2.1581 6.6295 2.7762 7.7470 3.1038 2.5590 3.0669 2.5141 4.4066 4.7438 1.7564 5.1181 5.4111 2.5118 3.0647 6.9771 6.7525 3.7838 2.5965 3.1383 8.7083 7.9134 7.7146
H18 2.7857 4.2141 2.1593 5.2344 1.1004 6.6295 2.1581 7.7470 2.7762 3.1038 2.5590 4.7438 4.4066 2.5141 3.0669 5.4111 5.1181 1.7564 6.7525 6.9771 3.0647 2.5118 8.7083 7.7146 7.9134 3.7838 3.1383 2.5965
H19 2.7857 4.2141 2.1593 5.2344 1.1004 6.6295 2.1581 7.7470 2.7762 2.5590 3.1038 4.4066 4.7438 3.0669 2.5141 5.1181 5.4111 1.7564 6.9771 6.7525 2.5118 3.0647 8.7083 7.9134 7.7146 3.7838 2.5965 3.1383
H20 4.2126 2.7845 5.2341 2.1573 6.6281 1.0994 7.7551 2.1592 9.1168 4.7418 4.4047 3.1032 2.5586 5.1177 5.4106 3.0647 2.5118 6.7525 6.9771 1.7555 7.8744 7.6763 2.5027 2.5260 3.0799 9.9261 9.4147 9.2483
H21 4.2126 2.7845 5.2341 2.1573 6.6281 1.0994 7.7551 2.1592 9.1168 4.4047 4.7418 2.5586 3.1032 5.4106 5.1177 2.5118 3.0647 6.9771 6.7525 1.7555 7.6763 7.8744 2.5027 3.0799 2.5260 9.9261 9.2483 9.4147
H22 4.2126 5.2341 2.7845 6.6281 2.1573 7.7551 1.0994 9.1168 2.1592 4.4047 4.7418 5.1177 5.4106 3.1032 2.5586 6.7525 6.9771 3.0647 2.5118 7.8744 7.6763 1.7555 9.9261 9.4147 9.2483 2.5027 2.5260 3.0799
H23 4.2126 5.2341 2.7845 6.6281 2.1573 7.7551 1.0994 9.1168 2.1592 4.7418 4.4047 5.4106 5.1177 2.5586 3.1032 6.9771 6.7525 2.5118 3.0647 7.6763 7.8744 1.7555 9.9261 9.2483 9.4147 2.5027 3.0799 2.5260
H24 6.0413 4.7355 7.2925 3.5060 8.5903 2.1822 9.8508 1.0960 11.1376 6.2069 6.2069 4.8916 4.8916 7.3951 7.3951 3.7838 3.7838 8.7083 8.7083 2.5027 2.5027 9.9261 9.9261 1.7702 1.7702 12.0195 11.2724 11.2724
H25 5.2720 4.2475 6.6652 2.8211 7.7922 2.1785 9.1601 1.0970 10.3241 5.4485 5.1556 4.7734 4.4361 6.7872 7.0124 3.1383 2.5965 7.7146 7.9134 2.5260 3.0799 9.4147 9.2483 1.7702 1.7688 11.2724 10.4617 10.3111
H26 5.2720 4.2475 6.6652 2.8211 7.7922 2.1785 9.1601 1.0970 10.3241 5.1556 5.4485 4.4361 4.7734 7.0124 6.7872 2.5965 3.1383 7.9134 7.7146 3.0799 2.5260 9.2483 9.4147 1.7702 1.7688 11.2724 10.3111 10.4617
H27 6.0413 7.2925 4.7355 8.5903 3.5060 9.8508 2.1822 11.1376 1.0960 6.2069 6.2069 7.3951 7.3951 4.8916 4.8916 8.7083 8.7083 3.7838 3.7838 9.9261 9.9261 2.5027 2.5027 12.0195 11.2724 11.2724 1.7702 1.7702
H28 5.2720 6.6652 4.2475 7.7922 2.8211 9.1601 2.1785 10.3241 1.0970 5.1556 5.4485 6.7872 7.0124 4.7734 4.4361 7.7146 7.9134 3.1383 2.5965 9.4147 9.2483 2.5260 3.0799 11.2724 10.4617 10.3111 1.7702 1.7688
H29 5.2720 6.6652 4.2475 7.7922 2.8211 9.1601 2.1785 10.3241 1.0970 5.4485 5.1556 7.0124 6.7872 4.4361 4.7734 7.9134 7.7146 2.5965 3.1383 9.2483 9.4147 3.0799 2.5260 11.2724 10.3111 10.4617 1.7702 1.7688
Maximum atom distance is 12.0195Å 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 113.546 C1 C3 C5 113.546
C2 C1 C3 113.568 C2 C4 C6 113.599
C3 C5 C7 113.599 C4 C6 C8 113.208
C5 C7 C9 113.208
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 109.277 C1 C2 H13 109.277
C1 C3 H14 109.277 C1 C3 H15 109.277
C2 C1 H10 109.272 C2 C1 H11 109.272
C2 C4 H16 109.316 C2 C4 H17 109.316
C3 C1 H10 109.272 C3 C1 H11 109.272
C3 C5 H18 109.316 C3 C5 H19 109.316
C4 C2 H12 109.275 C4 C2 H13 109.275
C4 C6 H20 109.209 C4 C6 H21 109.209
C5 C3 H14 109.275 C5 C3 H15 109.275
C5 C7 H22 109.209 C5 C7 H23 109.209
C6 C4 H16 109.216 C6 C4 H17 109.216
C6 C8 H24 111.528 C6 C8 H25 111.178
C6 C8 H26 111.178 C7 C5 H14 96.635
C7 C5 H15 96.635 C7 C9 H27 111.528
C7 C9 H28 111.178 C7 C9 H29 111.178
C8 C6 H20 109.504 C8 C6 H21 109.504
C9 C7 H22 109.504 C9 C7 H23 109.504
H10 C1 H11 105.902 H12 C2 H13 105.908
H14 C3 H15 105.908 H16 C4 H17 105.889
H18 C5 H19 105.889 H20 C6 H21 105.950
H22 C7 H23 105.950 H24 C8 H25 107.651
H24 C8 H26 107.651 H25 C8 H26 107.460
H27 C9 H28 107.651 H27 C9 H29 107.651
H28 C9 H29 107.460

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