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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/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3763   0.3763 0.0000 0.0000
C2 0.0000 1.2952 -0.4922   -0.4922 0.0000 1.2952
C3 0.0000 -1.2952 -0.4922   -0.4922 0.0000 -1.2952
C4 0.0000 2.5903 0.3762   0.3762 0.0000 2.5903
C5 0.0000 -2.5903 0.3762   0.3762 0.0000 -2.5903
C6 0.0000 3.8855 -0.4921   -0.4921 0.0000 3.8855
C7 0.0000 -3.8855 -0.4921   -0.4921 0.0000 -3.8855
C8 0.0000 5.1769 0.3739   0.3739 0.0000 5.1769
C9 0.0000 -5.1769 0.3739   0.3739 0.0000 -5.1769
H10 0.8879 0.0000 1.0309   1.0309 0.8879 0.0000
H11 -0.8879 0.0000 1.0309   1.0309 -0.8879 0.0000
H12 0.8879 1.2953 -1.1469   -1.1469 0.8879 1.2953
H13 -0.8879 1.2953 -1.1469   -1.1469 -0.8879 1.2953
H14 -0.8879 -1.2953 -1.1469   -1.1469 -0.8879 -1.2953
H15 0.8879 -1.2953 -1.1469   -1.1469 0.8879 -1.2953
H16 0.8879 2.5909 1.0309   1.0309 0.8879 2.5909
H17 -0.8879 2.5909 1.0309   1.0309 -0.8879 2.5909
H18 -0.8879 -2.5909 1.0309   1.0309 -0.8879 -2.5909
H19 0.8879 -2.5909 1.0309   1.0309 0.8879 -2.5909
H20 -0.8878 3.8843 -1.1468   -1.1468 -0.8878 3.8843
H21 0.8878 3.8843 -1.1468   -1.1468 0.8878 3.8843
H22 0.8878 -3.8843 -1.1468   -1.1468 0.8878 -3.8843
H23 -0.8878 -3.8843 -1.1468   -1.1468 -0.8878 -3.8843
H24 0.0000 6.0727 -0.2645   -0.2645 0.0000 6.0727
H25 -0.8909 5.2125 1.0180   1.0180 -0.8909 5.2125
H26 0.8909 5.2125 1.0180   1.0180 0.8909 5.2125
H27 0.0000 -6.0727 -0.2645   -0.2645 0.0000 -6.0727
H28 0.8909 -5.2125 1.0180   1.0180 0.8909 -5.2125
H29 -0.8909 -5.2125 1.0180   1.0180 -0.8909 -5.2125
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 1.5595 1.5595 2.5903 2.5903 3.9814 3.9814 5.1769 5.1769 1.1032 1.1032 2.1877 2.1877 2.1877 2.1877 2.8159 2.8159 2.8159 2.8159 4.2656 4.2656 4.2656 4.2656 6.1065 5.3269 5.3269 6.1065 5.3269 5.3269
C2 1.5595 2.5904 1.5593 3.9814 2.5903 5.1808 3.9772 6.5299 2.1877 2.1877 1.1032 1.1032 2.8156 2.8156 2.1879 2.1879 4.2673 4.2673 2.8142 2.8142 5.2956 5.2956 4.7829 4.2918 4.2918 7.3715 6.7398 6.7398
C3 1.5595 2.5904 3.9814 1.5593 5.1808 2.5903 6.5299 3.9772 2.1877 2.1877 2.8156 2.8156 1.1032 1.1032 4.2673 4.2673 2.1879 2.1879 5.2956 5.2956 2.8142 2.8142 7.3715 6.7398 6.7398 4.7829 4.2918 4.2918
C4 2.5903 1.5593 3.9814 5.1806 1.5594 6.5338 2.5866 7.7672 2.8155 2.8155 2.1876 2.1876 4.2669 4.2669 1.1032 1.1032 5.2973 5.2973 2.1868 2.1868 6.7103 6.7103 3.5409 2.8428 2.8428 8.6867 7.8797 7.8797
C5 2.5903 3.9814 1.5593 5.1806 6.5338 1.5594 7.7672 2.5866 2.8155 2.8155 4.2669 4.2669 2.1876 2.1876 5.2973 5.2973 1.1032 1.1032 6.7103 6.7103 2.1868 2.1868 8.6867 7.8797 7.8797 3.5409 2.8428 2.8428
C6 3.9814 2.5903 5.1808 1.5594 6.5338 7.7711 1.5549 9.1038 4.2668 4.2668 2.8154 2.8154 5.2970 5.2970 2.1873 2.1873 6.7121 6.7121 1.1031 1.1031 7.8477 7.8477 2.1990 2.1989 2.1989 9.9609 9.2655 9.2655
C7 3.9814 5.1808 2.5903 6.5338 1.5594 7.7711 9.1038 1.5549 4.2668 4.2668 5.2970 5.2970 2.8154 2.8154 6.7121 6.7121 2.1873 2.1873 7.8477 7.8477 1.1031 1.1031 9.9609 9.2655 9.2655 2.1990 2.1989 2.1989
C8 5.1769 3.9772 6.5299 2.5866 7.7672 1.5549 9.1038 10.3539 5.2935 5.2935 4.2625 4.2625 6.7075 6.7075 2.8121 2.8121 7.8459 7.8459 2.1844 2.1844 9.2307 9.2307 1.1000 1.0999 1.0999 11.2678 10.4474 10.4474
C9 5.1769 6.5299 3.9772 7.7672 2.5866 9.1038 1.5549 10.3539 5.2935 5.2935 6.7075 6.7075 4.2625 4.2625 7.8459 7.8459 2.8121 2.8121 9.2307 9.2307 2.1844 2.1844 11.2678 10.4474 10.4474 1.1000 1.0999 1.0999
H10 1.1032 2.1877 2.1877 2.8155 2.8155 4.2668 4.2668 5.2935 5.2935 1.7759 2.5338 3.0942 3.0942 2.5338 2.5909 3.1411 3.1411 2.5909 4.7941 4.4531 4.4531 4.7941 6.2725 5.5077 5.2125 6.2725 5.2125 5.5077
H11 1.1032 2.1877 2.1877 2.8155 2.8155 4.2668 4.2668 5.2935 5.2935 1.7759 3.0942 2.5338 2.5338 3.0942 3.1411 2.5909 2.5909 3.1411 4.4531 4.7941 4.7941 4.4531 6.2725 5.2125 5.5077 6.2725 5.5077 5.2125
H12 2.1877 1.1032 2.8156 2.1876 4.2669 2.8154 5.2970 4.2625 6.7075 2.5338 3.0942 1.7759 3.1408 2.5905 2.5340 3.0943 4.7957 4.4547 3.1395 2.5890 5.1795 5.4755 4.9388 4.8162 4.4757 7.4736 6.8584 7.0853
H13 2.1877 1.1032 2.8156 2.1876 4.2669 2.8154 5.2970 4.2625 6.7075 3.0942 2.5338 1.7759 2.5905 3.1408 3.0943 2.5340 4.4547 4.7957 2.5890 3.1395 5.4755 5.1795 4.9388 4.4757 4.8162 7.4736 7.0853 6.8584
H14 2.1877 2.8156 1.1032 4.2669 2.1876 5.2970 2.8154 6.7075 4.2625 3.0942 2.5338 3.1408 2.5905 1.7759 4.7957 4.4547 2.5340 3.0943 5.1795 5.4755 3.1395 2.5890 7.4736 6.8584 7.0853 4.9388 4.8162 4.4757
H15 2.1877 2.8156 1.1032 4.2669 2.1876 5.2970 2.8154 6.7075 4.2625 2.5338 3.0942 2.5905 3.1408 1.7759 4.4547 4.7957 3.0943 2.5340 5.4755 5.1795 2.5890 3.1395 7.4736 7.0853 6.8584 4.9388 4.4757 4.8162
H16 2.8159 2.1879 4.2673 1.1032 5.2973 2.1873 6.7121 2.8121 7.8459 2.5909 3.1411 2.5340 3.0943 4.7957 4.4547 1.7758 5.4776 5.1817 3.0933 2.5328 6.8315 7.0585 3.8197 3.1682 2.6217 8.8048 7.8034 8.0035
H17 2.8159 2.1879 4.2673 1.1032 5.2973 2.1873 6.7121 2.8121 7.8459 3.1411 2.5909 3.0943 2.5340 4.4547 4.7957 1.7758 5.1817 5.4776 2.5328 3.0933 7.0585 6.8315 3.8197 2.6217 3.1682 8.8048 8.0035 7.8034
H18 2.8159 4.2673 2.1879 5.2973 1.1032 6.7121 2.1873 7.8459 2.8121 3.1411 2.5909 4.7957 4.4547 2.5340 3.0943 5.4776 5.1817 1.7758 6.8315 7.0585 3.0933 2.5328 8.8048 7.8034 8.0035 3.8197 3.1682 2.6217
H19 2.8159 4.2673 2.1879 5.2973 1.1032 6.7121 2.1873 7.8459 2.8121 2.5909 3.1411 4.4547 4.7957 3.0943 2.5340 5.1817 5.4776 1.7758 7.0585 6.8315 2.5328 3.0933 8.8048 8.0035 7.8034 3.8197 2.6217 3.1682
H20 4.2656 2.8142 5.2956 2.1868 6.7103 1.1031 7.8477 2.1844 9.2307 4.7941 4.4531 3.1395 2.5890 5.1795 5.4755 3.0933 2.5328 6.8315 7.0585 1.7756 7.9689 7.7686 2.5211 2.5398 3.1007 10.0354 9.5185 9.3508
H21 4.2656 2.8142 5.2956 2.1868 6.7103 1.1031 7.8477 2.1844 9.2307 4.4531 4.7941 2.5890 3.1395 5.4755 5.1795 2.5328 3.0933 7.0585 6.8315 1.7756 7.7686 7.9689 2.5211 3.1007 2.5398 10.0354 9.3508 9.5185
H22 4.2656 5.2956 2.8142 6.7103 2.1868 7.8477 1.1031 9.2307 2.1844 4.4531 4.7941 5.1795 5.4755 3.1395 2.5890 6.8315 7.0585 3.0933 2.5328 7.9689 7.7686 1.7756 10.0354 9.5185 9.3508 2.5211 2.5398 3.1007
H23 4.2656 5.2956 2.8142 6.7103 2.1868 7.8477 1.1031 9.2307 2.1844 4.7941 4.4531 5.4755 5.1795 2.5890 3.1395 7.0585 6.8315 2.5328 3.0933 7.7686 7.9689 1.7756 10.0354 9.3508 9.5185 2.5211 3.1007 2.5398
H24 6.1065 4.7829 7.3715 3.5409 8.6867 2.1990 9.9609 1.1000 11.2678 6.2725 6.2725 4.9388 4.9388 7.4736 7.4736 3.8197 3.8197 8.8048 8.8048 2.5211 2.5211 10.0354 10.0354 1.7828 1.7828 12.1455 11.3928 11.3928
H25 5.3269 4.2918 6.7398 2.8428 7.8797 2.1989 9.2655 1.0999 10.4474 5.5077 5.2125 4.8162 4.4757 6.8584 7.0853 3.1682 2.6217 7.8034 8.0035 2.5398 3.1007 9.5185 9.3508 1.7828 1.7817 11.3928 10.5762 10.4250
H26 5.3269 4.2918 6.7398 2.8428 7.8797 2.1989 9.2655 1.0999 10.4474 5.2125 5.5077 4.4757 4.8162 7.0853 6.8584 2.6217 3.1682 8.0035 7.8034 3.1007 2.5398 9.3508 9.5185 1.7828 1.7817 11.3928 10.4250 10.5762
H27 6.1065 7.3715 4.7829 8.6867 3.5409 9.9609 2.1990 11.2678 1.1000 6.2725 6.2725 7.4736 7.4736 4.9388 4.9388 8.8048 8.8048 3.8197 3.8197 10.0354 10.0354 2.5211 2.5211 12.1455 11.3928 11.3928 1.7828 1.7828
H28 5.3269 6.7398 4.2918 7.8797 2.8428 9.2655 2.1989 10.4474 1.0999 5.2125 5.5077 6.8584 7.0853 4.8162 4.4757 7.8034 8.0035 3.1682 2.6217 9.5185 9.3508 2.5398 3.1007 11.3928 10.5762 10.4250 1.7828 1.7817
H29 5.3269 6.7398 4.2918 7.8797 2.8428 9.2655 2.1989 10.4474 1.0999 5.5077 5.2125 7.0853 6.8584 4.4757 4.8162 8.0035 7.8034 2.6217 3.1682 9.3508 9.5185 3.1007 2.5398 11.3928 10.4250 10.5762 1.7828 1.7817
Maximum atom distance is 12.1455Å 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 112.311 C1 C3 C5 112.311
C2 C1 C3 112.313 C2 C4 C6 112.316
C3 C5 C7 112.316 C4 C6 C8 112.313
C5 C7 C9 112.313
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 109.301 C1 C2 H13 109.301
C1 C3 H14 109.301 C1 C3 H15 109.301
C2 C1 H10 109.298 C2 C1 H11 109.298
C2 C4 H16 109.325 C2 C4 H17 109.325
C3 C1 H10 109.298 C3 C1 H11 109.298
C3 C5 H18 109.325 C3 C5 H19 109.325
C4 C2 H12 109.297 C4 C2 H13 109.297
C4 C6 H20 109.240 C4 C6 H21 109.240
C5 C3 H14 109.297 C5 C3 H15 109.297
C5 C7 H22 109.240 C5 C7 H23 109.240
C6 C4 H16 109.272 C6 C4 H17 109.272
C6 C8 H24 110.678 C6 C8 H25 110.673
C6 C8 H26 110.673 C7 C5 H14 95.970
C7 C5 H15 95.970 C7 C9 H27 110.678
C7 C9 H28 110.673 C7 C9 H29 110.673
C8 C6 H20 109.360 C8 C6 H21 109.360
C9 C7 H22 109.360 C9 C7 H23 109.360
H10 C1 H11 107.203 H12 C2 H13 107.200
H14 C3 H15 107.200 H16 C4 H17 107.199
H18 C5 H19 107.199 H20 C6 H21 107.193
H22 C7 H23 107.193 H24 C8 H25 108.271
H24 C8 H26 108.271 H25 C8 H26 108.180
H27 C9 H28 108.271 H27 C9 H29 108.271
H28 C9 H29 108.180

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