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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

HSEh1PBE/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3576   0.3576 0.0000 0.0000
C2 0.0000 1.2744 -0.4779   -0.4779 0.0000 1.2744
C3 0.0000 -1.2744 -0.4779   -0.4779 0.0000 -1.2744
C4 0.0000 2.5484 0.3580   0.3580 0.0000 2.5484
C5 0.0000 -2.5484 0.3580   0.3580 0.0000 -2.5484
C6 0.0000 3.8238 -0.4764   -0.4764 0.0000 3.8238
C7 0.0000 -3.8238 -0.4764   -0.4764 0.0000 -3.8238
C8 0.0000 5.0899 0.3697   0.3697 0.0000 5.0899
C9 0.0000 -5.0899 0.3697   0.3697 0.0000 -5.0899
H10 0.8767 0.0000 1.0208   1.0208 0.8767 0.0000
H11 -0.8767 0.0000 1.0208   1.0208 -0.8767 0.0000
H12 0.8767 1.2745 -1.1411   -1.1411 0.8767 1.2745
H13 -0.8767 1.2745 -1.1411   -1.1411 -0.8767 1.2745
H14 -0.8767 -1.2745 -1.1411   -1.1411 -0.8767 -1.2745
H15 0.8767 -1.2745 -1.1411   -1.1411 0.8767 -1.2745
H16 0.8766 2.5488 1.0214   1.0214 0.8766 2.5488
H17 -0.8766 2.5488 1.0214   1.0214 -0.8766 2.5488
H18 -0.8766 -2.5488 1.0214   1.0214 -0.8766 -2.5488
H19 0.8766 -2.5488 1.0214   1.0214 0.8766 -2.5488
H20 -0.8763 3.8221 -1.1383   -1.1383 -0.8763 3.8221
H21 0.8763 3.8221 -1.1383   -1.1383 0.8763 3.8221
H22 0.8763 -3.8221 -1.1383   -1.1383 0.8763 -3.8221
H23 -0.8763 -3.8221 -1.1383   -1.1383 -0.8763 -3.8221
H24 0.0000 5.9908 -0.2514   -0.2514 0.0000 5.9908
H25 -0.8829 5.1318 1.0169   1.0169 -0.8829 5.1318
H26 0.8829 5.1318 1.0169   1.0169 0.8829 5.1318
H27 0.0000 -5.9908 -0.2514   -0.2514 0.0000 -5.9908
H28 0.8829 -5.1318 1.0169   1.0169 0.8829 -5.1318
H29 -0.8829 -5.1318 1.0169   1.0169 -0.8829 -5.1318
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 1.5239 1.5239 2.5484 2.5484 3.9137 3.9137 5.0900 5.0900 1.0993 1.0993 2.1538 2.1538 2.1538 2.1538 2.7759 2.7759 2.7759 2.7759 4.1969 4.1969 4.1969 4.1969 6.0217 5.2487 5.2487 6.0217 5.2487 5.2487
C2 1.5239 2.5488 1.5237 3.9131 2.5494 5.0983 3.9085 6.4206 2.1538 2.1538 1.0993 1.0993 2.7759 2.7759 2.1542 2.1542 4.1993 4.1993 2.7739 2.7739 5.2133 5.2133 4.7218 4.2301 4.2301 7.2687 6.6373 6.6373
C3 1.5239 2.5488 3.9131 1.5237 5.0983 2.5494 6.4206 3.9085 2.1538 2.1538 2.7759 2.7759 1.0993 1.0993 4.1993 4.1993 2.1542 2.1542 5.2133 5.2133 2.7739 2.7739 7.2687 6.6373 6.6373 4.7218 4.2301 4.2301
C4 2.5484 1.5237 3.9131 5.0967 1.5241 6.4266 2.5416 7.6383 2.7752 2.7752 2.1537 2.1537 4.1988 4.1988 1.0994 1.0994 5.2144 5.2144 2.1515 2.1515 6.6022 6.6022 3.4960 2.8085 2.8085 8.5609 7.7587 7.7587
C5 2.5484 3.9131 1.5237 5.0967 6.4266 1.5241 7.6383 2.5416 2.7752 2.7752 4.1988 4.1988 2.1537 2.1537 5.2144 5.2144 1.0994 1.0994 6.6022 6.6022 2.1515 2.1515 8.5609 7.7587 7.7587 3.4960 2.8085 2.8085
C6 3.9137 2.5494 5.0983 1.5241 6.4266 7.6477 1.5228 8.9538 4.1990 4.1990 2.7766 2.7766 5.2157 5.2157 2.1535 2.1535 6.6048 6.6048 1.0982 1.0982 7.7244 7.7244 2.1786 2.1726 2.1726 9.8172 9.1221 9.1221
C7 3.9137 5.0983 2.5494 6.4266 1.5241 7.6477 8.9538 1.5228 4.1990 4.1990 5.2157 5.2157 2.7766 2.7766 6.6048 6.6048 2.1535 2.1535 7.7244 7.7244 1.0982 1.0982 9.8172 9.1221 9.1221 2.1786 2.1726 2.1726
C8 5.0900 3.9085 6.4206 2.5416 7.6383 1.5228 8.9538 10.1799 5.2058 5.2058 4.1962 4.1962 6.5998 6.5998 2.7660 2.7660 7.7165 7.7165 2.1562 2.1562 9.0811 9.0811 1.0942 1.0956 1.0956 11.0981 10.2802 10.2802
C9 5.0900 6.4206 3.9085 7.6383 2.5416 8.9538 1.5228 10.1799 5.2058 5.2058 6.5998 6.5998 4.1962 4.1962 7.7165 7.7165 2.7660 2.7660 9.0811 9.0811 2.1562 2.1562 11.0981 10.2802 10.2802 1.0942 1.0956 1.0956
H10 1.0993 2.1538 2.1538 2.7752 2.7752 4.1990 4.1990 5.2058 5.2058 1.7533 2.5095 3.0614 3.0614 2.5095 2.5488 3.0936 3.0936 2.5488 4.7268 4.3898 4.3898 4.7268 6.1868 5.4251 5.1318 6.1868 5.1318 5.4251
H11 1.0993 2.1538 2.1538 2.7752 2.7752 4.1990 4.1990 5.2058 5.2058 1.7533 3.0614 2.5095 2.5095 3.0614 3.0936 2.5488 2.5488 3.0936 4.3898 4.7268 4.7268 4.3898 6.1868 5.1318 5.4251 6.1868 5.4251 5.1318
H12 2.1538 1.0993 2.7759 2.1537 4.1988 2.7766 5.2157 4.1962 6.5998 2.5095 3.0614 1.7534 3.0939 2.5490 2.5100 3.0618 4.7295 4.3925 3.0925 2.5476 5.0966 5.3897 4.8789 4.7573 4.4199 7.3719 6.7600 6.9852
H13 2.1538 1.0993 2.7759 2.1537 4.1988 2.7766 5.2157 4.1962 6.5998 3.0614 2.5095 1.7534 2.5490 3.0939 3.0618 2.5100 4.3925 4.7295 2.5476 3.0925 5.3897 5.0966 4.8789 4.4199 4.7573 7.3719 6.9852 6.7600
H14 2.1538 2.7759 1.0993 4.1988 2.1537 5.2157 2.7766 6.5998 4.1962 3.0614 2.5095 3.0939 2.5490 1.7534 4.7295 4.3925 2.5100 3.0618 5.0966 5.3897 3.0925 2.5476 7.3719 6.7600 6.9852 4.8789 4.7573 4.4199
H15 2.1538 2.7759 1.0993 4.1988 2.1537 5.2157 2.7766 6.5998 4.1962 2.5095 3.0614 2.5490 3.0939 1.7534 4.3925 4.7295 3.0618 2.5100 5.3897 5.0966 2.5476 3.0925 7.3719 6.9852 6.7600 4.8789 4.4199 4.7573
H16 2.7759 2.1542 4.1993 1.0994 5.2144 2.1535 6.6048 2.7660 7.7165 2.5488 3.0936 2.5100 3.0618 4.7295 4.3925 1.7532 5.3907 5.0977 3.0591 2.5071 6.7271 6.9517 3.7730 3.1253 2.5829 8.6784 7.6806 7.8796
H17 2.7759 2.1542 4.1993 1.0994 5.2144 2.1535 6.6048 2.7660 7.7165 3.0936 2.5488 3.0618 2.5100 4.3925 4.7295 1.7532 5.0977 5.3907 2.5071 3.0591 6.9517 6.7271 3.7730 2.5829 3.1253 8.6784 7.8796 7.6806
H18 2.7759 4.1993 2.1542 5.2144 1.0994 6.6048 2.1535 7.7165 2.7660 3.0936 2.5488 4.7295 4.3925 2.5100 3.0618 5.3907 5.0977 1.7532 6.7271 6.9517 3.0591 2.5071 8.6784 7.6806 7.8796 3.7730 3.1253 2.5829
H19 2.7759 4.1993 2.1542 5.2144 1.0994 6.6048 2.1535 7.7165 2.7660 2.5488 3.0936 4.3925 4.7295 3.0618 2.5100 5.0977 5.3907 1.7532 6.9517 6.7271 2.5071 3.0591 8.6784 7.8796 7.6806 3.7730 2.5829 3.1253
H20 4.1969 2.7739 5.2133 2.1515 6.6022 1.0982 7.7244 2.1562 9.0811 4.7268 4.3898 3.0925 2.5476 5.0966 5.3897 3.0591 2.5071 6.7271 6.9517 1.7525 7.8425 7.6442 2.5015 2.5219 3.0749 9.8918 9.3761 9.2096
H21 4.1969 2.7739 5.2133 2.1515 6.6022 1.0982 7.7244 2.1562 9.0811 4.3898 4.7268 2.5476 3.0925 5.3897 5.0966 2.5071 3.0591 6.9517 6.7271 1.7525 7.6442 7.8425 2.5015 3.0749 2.5219 9.8918 9.2096 9.3761
H22 4.1969 5.2133 2.7739 6.6022 2.1515 7.7244 1.0982 9.0811 2.1562 4.3898 4.7268 5.0966 5.3897 3.0925 2.5476 6.7271 6.9517 3.0591 2.5071 7.8425 7.6442 1.7525 9.8918 9.3761 9.2096 2.5015 2.5219 3.0749
H23 4.1969 5.2133 2.7739 6.6022 2.1515 7.7244 1.0982 9.0811 2.1562 4.7268 4.3898 5.3897 5.0966 2.5476 3.0925 6.9517 6.7271 2.5071 3.0591 7.6442 7.8425 1.7525 9.8918 9.2096 9.3761 2.5015 3.0749 2.5219
H24 6.0217 4.7218 7.2687 3.4960 8.5609 2.1786 9.8172 1.0942 11.0981 6.1868 6.1868 4.8789 4.8789 7.3719 7.3719 3.7730 3.7730 8.6784 8.6784 2.5015 2.5015 9.8918 9.8918 1.7681 1.7681 11.9816 11.2294 11.2294
H25 5.2487 4.2301 6.6373 2.8085 7.7587 2.1726 9.1221 1.0956 10.2802 5.4251 5.1318 4.7573 4.4199 6.7600 6.9852 3.1253 2.5829 7.6806 7.8796 2.5219 3.0749 9.3761 9.2096 1.7681 1.7658 11.2294 10.4143 10.2635
H26 5.2487 4.2301 6.6373 2.8085 7.7587 2.1726 9.1221 1.0956 10.2802 5.1318 5.4251 4.4199 4.7573 6.9852 6.7600 2.5829 3.1253 7.8796 7.6806 3.0749 2.5219 9.2096 9.3761 1.7681 1.7658 11.2294 10.2635 10.4143
H27 6.0217 7.2687 4.7218 8.5609 3.4960 9.8172 2.1786 11.0981 1.0942 6.1868 6.1868 7.3719 7.3719 4.8789 4.8789 8.6784 8.6784 3.7730 3.7730 9.8918 9.8918 2.5015 2.5015 11.9816 11.2294 11.2294 1.7681 1.7681
H28 5.2487 6.6373 4.2301 7.7587 2.8085 9.1221 2.1726 10.2802 1.0956 5.1318 5.4251 6.7600 6.9852 4.7573 4.4199 7.6806 7.8796 3.1253 2.5829 9.3761 9.2096 2.5219 3.0749 11.2294 10.4143 10.2635 1.7681 1.7658
H29 5.2487 6.6373 4.2301 7.7587 2.8085 9.1221 2.1726 10.2802 1.0956 5.4251 5.1318 6.9852 6.7600 4.4199 4.7573 7.8796 7.6806 2.5829 3.1253 9.2096 9.3761 3.0749 2.5219 11.2294 10.2635 10.4143 1.7681 1.7658
Maximum atom distance is 11.9816Å 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 113.479 C1 C3 C5 113.479
C2 C1 C3 113.502 C2 C4 C6 113.537
C3 C5 C7 113.537 C4 C6 C8 113.057
C5 C7 C9 113.057
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 109.318 C1 C2 H13 109.318
C1 C3 H14 109.318 C1 C3 H15 109.318
C2 C1 H10 109.316 C2 C1 H11 109.316
C2 C4 H16 109.356 C2 C4 H17 109.356
C3 C1 H10 109.316 C3 C1 H11 109.316
C3 C5 H18 109.356 C3 C5 H19 109.356
C4 C2 H12 109.322 C4 C2 H13 109.322
C4 C6 H20 109.186 C4 C6 H21 109.186
C5 C3 H14 109.322 C5 C3 H15 109.322
C5 C7 H22 109.186 C5 C7 H23 109.186
C6 C4 H16 109.269 C6 C4 H17 109.269
C6 C8 H24 111.665 C6 C8 H25 111.100
C6 C8 H26 111.100 C7 C5 H14 96.542
C7 C5 H15 96.542 C7 C9 H27 111.665
C7 C9 H28 111.100 C7 C9 H29 111.100
C8 C6 H20 109.644 C8 C6 H21 109.644
C9 C7 H22 109.644 C9 C7 H23 109.644
H10 C1 H11 105.786 H12 C2 H13 105.794
H14 C3 H15 105.794 H16 C4 H17 105.762
H18 C5 H19 105.762 H20 C6 H21 105.868
H22 C7 H23 105.868 H24 C8 H25 107.693
H24 C8 H26 107.693 H25 C8 H26 107.396
H27 C9 H28 107.693 H27 C9 H29 107.693
H28 C9 H29 107.396

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