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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

B2PLYP=FULLultrafine/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 0.3637   0.3637 0.0000 0.0000
C2 0.0000 1.2871 -0.4821   -0.4821 0.0000 1.2871
C3 0.0000 -1.2871 -0.4821   -0.4821 0.0000 -1.2871
C4 0.0000 2.5741 0.3635   0.3635 0.0000 2.5741
C5 0.0000 -2.5741 0.3635   0.3635 0.0000 -2.5741
C6 0.0000 3.8617 -0.4819   -0.4819 0.0000 3.8617
C7 0.0000 -3.8617 -0.4819   -0.4819 0.0000 -3.8617
C8 0.0000 5.1417 0.3714   0.3714 0.0000 5.1417
C9 0.0000 -5.1417 0.3714   0.3714 0.0000 -5.1417
H10 0.8807 0.0000 1.0232   1.0232 0.8807 0.0000
H11 -0.8807 0.0000 1.0232   1.0232 -0.8807 0.0000
H12 0.8807 1.2870 -1.1416   -1.1416 0.8807 1.2870
H13 -0.8807 1.2870 -1.1416   -1.1416 -0.8807 1.2870
H14 -0.8807 -1.2870 -1.1416   -1.1416 -0.8807 -1.2870
H15 0.8807 -1.2870 -1.1416   -1.1416 0.8807 -1.2870
H16 0.8807 2.5749 1.0232   1.0232 0.8807 2.5749
H17 -0.8807 2.5749 1.0232   1.0232 -0.8807 2.5749
H18 -0.8807 -2.5749 1.0232   1.0232 -0.8807 -2.5749
H19 0.8807 -2.5749 1.0232   1.0232 0.8807 -2.5749
H20 -0.8798 3.8591 -1.1408   -1.1408 -0.8798 3.8591
H21 0.8798 3.8591 -1.1408   -1.1408 0.8798 3.8591
H22 0.8798 -3.8591 -1.1408   -1.1408 0.8798 -3.8591
H23 -0.8798 -3.8591 -1.1408   -1.1408 -0.8798 -3.8591
H24 0.0000 6.0401 -0.2554   -0.2554 0.0000 6.0401
H25 -0.8856 5.1815 1.0168   1.0168 -0.8856 5.1815
H26 0.8856 5.1815 1.0168   1.0168 0.8856 5.1815
H27 0.0000 -6.0401 -0.2554   -0.2554 0.0000 -6.0401
H28 0.8856 -5.1815 1.0168   1.0168 0.8856 -5.1815
H29 -0.8856 -5.1815 1.0168   1.0168 -0.8856 -5.1815
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 1.5401 1.5401 2.5741 2.5741 3.9532 3.9532 5.1417 5.1417 1.1002 1.1002 2.1675 2.1675 2.1675 2.1675 2.8001 2.8001 2.8001 2.8001 4.2344 4.2344 4.2344 4.2344 6.0717 5.2971 5.2971 6.0717 5.2971 5.2971
C2 1.5401 2.5742 1.5400 3.9527 2.5746 5.1488 3.9480 6.4852 2.1675 2.1675 1.1003 1.1003 2.7993 2.7993 2.1679 2.1679 4.2375 4.2375 2.7970 2.7970 5.2622 5.2622 4.7584 4.2659 4.2659 7.3307 6.6988 6.6988
C3 1.5401 2.5742 3.9527 1.5400 5.1488 2.5746 6.4852 3.9480 2.1675 2.1675 2.7993 2.7993 1.1003 1.1003 4.2375 4.2375 2.1679 2.1679 5.2622 5.2622 2.7970 2.7970 7.3307 6.6988 6.6988 4.7584 4.2659 4.2659
C4 2.5741 1.5400 3.9527 5.1482 1.5403 6.4911 2.5676 7.7158 2.7994 2.7994 2.1674 2.1674 4.2366 4.2366 1.1003 1.1003 5.2653 5.2653 2.1652 2.1652 6.6650 6.6650 3.5208 2.8301 2.8301 8.6364 7.8333 7.8333
C5 2.5741 3.9527 1.5400 5.1482 6.4911 1.5403 7.7158 2.5676 2.7994 2.7994 4.2366 4.2366 2.1674 2.1674 5.2653 5.2653 1.1003 1.1003 6.6650 6.6650 2.1652 2.1652 8.6364 7.8333 7.8333 3.5208 2.8301 2.8301
C6 3.9532 2.5746 5.1488 1.5403 6.4911 7.7234 1.5383 9.0437 4.2372 4.2372 2.8000 2.8000 5.2650 5.2650 2.1672 2.1672 6.6686 6.6686 1.0992 1.0992 7.7986 7.7986 2.1901 2.1845 2.1845 9.9044 9.2092 9.2092
C7 3.9532 5.1488 2.5746 6.4911 1.5403 7.7234 9.0437 1.5383 4.2372 4.2372 5.2650 5.2650 2.8000 2.8000 6.6686 6.6686 2.1672 2.1672 7.7986 7.7986 1.0992 1.0992 9.9044 9.2092 9.2092 2.1901 2.1845 2.1845
C8 5.1417 3.9480 6.4852 2.5676 7.7158 1.5383 9.0437 10.2834 5.2571 5.2571 4.2336 4.2336 6.6628 6.6628 2.7908 2.7908 7.7940 7.7940 2.1693 2.1693 9.1692 9.1692 1.0955 1.0965 1.0965 11.1993 10.3812 10.3812
C9 5.1417 6.4852 3.9480 7.7158 2.5676 9.0437 1.5383 10.2834 5.2571 5.2571 6.6628 6.6628 4.2336 4.2336 7.7940 7.7940 2.7908 2.7908 9.1692 9.1692 2.1693 2.1693 11.1993 10.3812 10.3812 1.0955 1.0965 1.0965
H10 1.1002 2.1675 2.1675 2.7994 2.7994 4.2372 4.2372 5.2571 5.2571 1.7614 2.5185 3.0733 3.0733 2.5185 2.5749 3.1197 3.1197 2.5749 4.7618 4.4244 4.4244 4.7618 6.2364 5.4743 5.1815 6.2364 5.1815 5.4743
H11 1.1002 2.1675 2.1675 2.7994 2.7994 4.2372 4.2372 5.2571 5.2571 1.7614 3.0733 2.5185 2.5185 3.0733 3.1197 2.5749 2.5749 3.1197 4.4244 4.7618 4.7618 4.4244 6.2364 5.1815 5.4743 6.2364 5.4743 5.1815
H12 2.1675 1.1003 2.7993 2.1674 4.2366 2.8000 5.2650 4.2336 6.6628 2.5185 3.0733 1.7615 3.1190 2.5739 2.5189 3.0737 4.7647 4.4272 3.1169 2.5721 5.1460 5.4389 4.9146 4.7902 4.4527 7.4328 6.8191 7.0441
H13 2.1675 1.1003 2.7993 2.1674 4.2366 2.8000 5.2650 4.2336 6.6628 3.0733 2.5185 1.7615 2.5739 3.1190 3.0737 2.5189 4.4272 4.7647 2.5721 3.1169 5.4389 5.1460 4.9146 4.4527 4.7902 7.4328 7.0441 6.8191
H14 2.1675 2.7993 1.1003 4.2366 2.1674 5.2650 2.8000 6.6628 4.2336 3.0733 2.5185 3.1190 2.5739 1.7615 4.7647 4.4272 2.5189 3.0737 5.1460 5.4389 3.1169 2.5721 7.4328 6.8191 7.0441 4.9146 4.7902 4.4527
H15 2.1675 2.7993 1.1003 4.2366 2.1674 5.2650 2.8000 6.6628 4.2336 2.5185 3.0733 2.5739 3.1190 1.7615 4.4272 4.7647 3.0737 2.5189 5.4389 5.1460 2.5721 3.1169 7.4328 7.0441 6.8191 4.9146 4.4527 4.7902
H16 2.8001 2.1679 4.2375 1.1003 5.2653 2.1672 6.6686 2.7908 7.7940 2.5749 3.1197 2.5189 3.0737 4.7647 4.4272 1.7613 5.4427 5.1498 3.0710 2.5163 6.7881 7.0127 3.7971 3.1487 2.6067 8.7538 7.7564 7.9550
H17 2.8001 2.1679 4.2375 1.1003 5.2653 2.1672 6.6686 2.7908 7.7940 3.1197 2.5749 3.0737 2.5189 4.4272 4.7647 1.7613 5.1498 5.4427 2.5163 3.0710 7.0127 6.7881 3.7971 2.6067 3.1487 8.7538 7.9550 7.7564
H18 2.8001 4.2375 2.1679 5.2653 1.1003 6.6686 2.1672 7.7940 2.7908 3.1197 2.5749 4.7647 4.4272 2.5189 3.0737 5.4427 5.1498 1.7613 6.7881 7.0127 3.0710 2.5163 8.7538 7.7564 7.9550 3.7971 3.1487 2.6067
H19 2.8001 4.2375 2.1679 5.2653 1.1003 6.6686 2.1672 7.7940 2.7908 2.5749 3.1197 4.4272 4.7647 3.0737 2.5189 5.1498 5.4427 1.7613 7.0127 6.7881 2.5163 3.0710 8.7538 7.9550 7.7564 3.7971 2.6067 3.1487
H20 4.2344 2.7970 5.2622 2.1652 6.6650 1.0992 7.7986 2.1693 9.1692 4.7618 4.4244 3.1169 2.5721 5.1460 5.4389 3.0710 2.5163 6.7881 7.0127 1.7596 7.9162 7.7181 2.5129 2.5306 3.0855 9.9775 9.4607 9.2945
H21 4.2344 2.7970 5.2622 2.1652 6.6650 1.0992 7.7986 2.1693 9.1692 4.4244 4.7618 2.5721 3.1169 5.4389 5.1460 2.5163 3.0710 7.0127 6.7881 1.7596 7.7181 7.9162 2.5129 3.0855 2.5306 9.9775 9.2945 9.4607
H22 4.2344 5.2622 2.7970 6.6650 2.1652 7.7986 1.0992 9.1692 2.1693 4.4244 4.7618 5.1460 5.4389 3.1169 2.5721 6.7881 7.0127 3.0710 2.5163 7.9162 7.7181 1.7596 9.9775 9.4607 9.2945 2.5129 2.5306 3.0855
H23 4.2344 5.2622 2.7970 6.6650 2.1652 7.7986 1.0992 9.1692 2.1693 4.7618 4.4244 5.4389 5.1460 2.5721 3.1169 7.0127 6.7881 2.5163 3.0710 7.7181 7.9162 1.7596 9.9775 9.2945 9.4607 2.5129 3.0855 2.5306
H24 6.0717 4.7584 7.3307 3.5208 8.6364 2.1901 9.9044 1.0955 11.1993 6.2364 6.2364 4.9146 4.9146 7.4328 7.4328 3.7971 3.7971 8.7538 8.7538 2.5129 2.5129 9.9775 9.9775 1.7719 1.7719 12.0802 11.3282 11.3282
H25 5.2971 4.2659 6.6988 2.8301 7.8333 2.1845 9.2092 1.0965 10.3812 5.4743 5.1815 4.7902 4.4527 6.8191 7.0441 3.1487 2.6067 7.7564 7.9550 2.5306 3.0855 9.4607 9.2945 1.7719 1.7711 11.3282 10.5133 10.3631
H26 5.2971 4.2659 6.6988 2.8301 7.8333 2.1845 9.2092 1.0965 10.3812 5.1815 5.4743 4.4527 4.7902 7.0441 6.8191 2.6067 3.1487 7.9550 7.7564 3.0855 2.5306 9.2945 9.4607 1.7719 1.7711 11.3282 10.3631 10.5133
H27 6.0717 7.3307 4.7584 8.6364 3.5208 9.9044 2.1901 11.1993 1.0955 6.2364 6.2364 7.4328 7.4328 4.9146 4.9146 8.7538 8.7538 3.7971 3.7971 9.9775 9.9775 2.5129 2.5129 12.0802 11.3282 11.3282 1.7719 1.7719
H28 5.2971 6.6988 4.2659 7.8333 2.8301 9.2092 2.1845 10.3812 1.0965 5.1815 5.4743 6.8191 7.0441 4.7902 4.4527 7.7564 7.9550 3.1487 2.6067 9.4607 9.2945 2.5306 3.0855 11.3282 10.5133 10.3631 1.7719 1.7711
H29 5.2971 6.6988 4.2659 7.8333 2.8301 9.2092 2.1845 10.3812 1.0965 5.4743 5.1815 7.0441 6.8191 4.4527 4.7902 7.9550 7.7564 2.6067 3.1487 9.2945 9.4607 3.0855 2.5306 11.3282 10.3631 10.5133 1.7719 1.7711
Maximum atom distance is 12.0802Å 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 113.382 C1 C3 C5 113.382
C2 C1 C3 113.376 C2 C4 C6 113.406
C3 C5 C7 113.406 C4 C6 C8 113.024
C5 C7 C9 113.024
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 109.214 C1 C2 H13 109.214
C1 C3 H14 109.214 C1 C3 H15 109.214
C2 C1 H10 109.219 C2 C1 H11 109.219
C2 C4 H16 109.257 C2 C4 H17 109.257
C3 C1 H10 109.219 C3 C1 H11 109.219
C3 C5 H18 109.257 C3 C5 H19 109.257
C4 C2 H12 109.221 C4 C2 H13 109.221
C4 C6 H20 109.088 C4 C6 H21 109.088
C5 C3 H14 109.221 C5 C3 H15 109.221
C5 C7 H22 109.088 C5 C7 H23 109.088
C6 C4 H16 109.174 C6 C4 H17 109.174
C6 C8 H24 111.406 C6 C8 H25 110.898
C6 C8 H26 110.898 C7 C5 H14 96.620
C7 C5 H15 96.620 C7 C9 H27 111.406
C7 C9 H28 110.898 C7 C9 H29 110.898
C8 C6 H20 109.543 C8 C6 H21 109.543
C9 C7 H22 109.543 C9 C7 H23 109.543
H10 C1 H11 106.348 H12 C2 H13 106.348
H14 C3 H15 106.348 H16 C4 H17 106.330
H18 C5 H19 106.330 H20 C6 H21 106.333
H22 C7 H23 106.333 H24 C8 H25 107.877
H24 C8 H26 107.877 H25 C8 H26 107.733
H27 C9 H28 107.877 H27 C9 H29 107.877
H28 C9 H29 107.733

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