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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

MP3/6-31G*


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 1.2775 -0.4804   -0.4804 0.0000 1.2775
C3 0.0000 -1.2775 -0.4804   -0.4804 0.0000 -1.2775
C4 0.0000 2.5549 0.3612   0.3612 0.0000 2.5549
C5 0.0000 -2.5549 0.3612   0.3612 0.0000 -2.5549
C6 0.0000 3.8330 -0.4793   -0.4793 0.0000 3.8330
C7 0.0000 -3.8330 -0.4793   -0.4793 0.0000 -3.8330
C8 0.0000 5.1041 0.3705   0.3705 0.0000 5.1041
C9 0.0000 -5.1041 0.3705   0.3705 0.0000 -5.1041
H10 0.8788 0.0000 1.0212   1.0212 0.8788 0.0000
H11 -0.8788 0.0000 1.0212   1.0212 -0.8788 0.0000
H12 0.8789 1.2775 -1.1402   -1.1402 0.8789 1.2775
H13 -0.8789 1.2775 -1.1402   -1.1402 -0.8789 1.2775
H14 -0.8789 -1.2775 -1.1402   -1.1402 -0.8789 -1.2775
H15 0.8789 -1.2775 -1.1402   -1.1402 0.8789 -1.2775
H16 0.8788 2.5554 1.0212   1.0212 0.8788 2.5554
H17 -0.8788 2.5554 1.0212   1.0212 -0.8788 2.5554
H18 -0.8788 -2.5554 1.0212   1.0212 -0.8788 -2.5554
H19 0.8788 -2.5554 1.0212   1.0212 0.8788 -2.5554
H20 -0.8783 3.8309 -1.1380   -1.1380 -0.8783 3.8309
H21 0.8783 3.8309 -1.1380   -1.1380 0.8783 3.8309
H22 0.8783 -3.8309 -1.1380   -1.1380 0.8783 -3.8309
H23 -0.8783 -3.8309 -1.1380   -1.1380 -0.8783 -3.8309
H24 0.0000 6.0029 -0.2543   -0.2543 0.0000 6.0029
H25 -0.8846 5.1422 1.0154   1.0154 -0.8846 5.1422
H26 0.8846 5.1422 1.0154   1.0154 0.8846 5.1422
H27 0.0000 -6.0029 -0.2543   -0.2543 0.0000 -6.0029
H28 0.8846 -5.1422 1.0154   1.0154 0.8846 -5.1422
H29 -0.8846 -5.1422 1.0154   1.0154 -0.8846 -5.1422
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 1.5299 1.5299 2.5549 2.5549 3.9241 3.9241 5.1041 5.1041 1.0990 1.0990 2.1585 2.1585 2.1585 2.1585 2.7817 2.7817 2.7817 2.7817 4.2066 4.2066 4.2066 4.2066 6.0344 5.2586 5.2586 6.0344 5.2586 5.2586
C2 1.5299 2.5551 1.5297 3.9238 2.5555 5.1106 3.9200 6.4381 2.1585 2.1585 1.0990 1.0990 2.7814 2.7814 2.1587 2.1587 4.2094 4.2094 2.7791 2.7791 5.2250 5.2250 4.7308 4.2374 4.2374 7.2840 6.6508 6.6508
C3 1.5299 2.5551 3.9238 1.5297 5.1106 2.5555 6.4381 3.9200 2.1585 2.1585 2.7814 2.7814 1.0990 1.0990 4.2094 4.2094 2.1587 2.1587 5.2250 5.2250 2.7791 2.7791 7.2840 6.6508 6.6508 4.7308 4.2374 4.2374
C4 2.5549 1.5297 3.9238 5.1098 1.5297 6.4430 2.5492 7.6590 2.7813 2.7813 2.1583 2.1583 4.2089 4.2089 1.0991 1.0991 5.2272 5.2272 2.1557 2.1557 6.6180 6.6180 3.5025 2.8115 2.8115 8.5800 7.7754 7.7754
C5 2.5549 3.9238 1.5297 5.1098 6.4430 1.5297 7.6590 2.5492 2.7813 2.7813 4.2089 4.2089 2.1583 2.1583 5.2272 5.2272 1.0991 1.0991 6.6180 6.6180 2.1557 2.1557 8.5800 7.7754 7.7754 3.5025 2.8115 2.8115
C6 3.9241 2.5555 5.1106 1.5297 6.4430 7.6661 1.5290 8.9774 4.2090 4.2090 2.7821 2.7821 5.2276 5.2276 2.1578 2.1578 6.6209 6.6209 1.0979 1.0979 7.7422 7.7422 2.1815 2.1750 2.1750 9.8386 9.1418 9.1418
C7 3.9241 5.1106 2.5555 6.4430 1.5297 7.6661 8.9774 1.5290 4.2090 4.2090 5.2276 5.2276 2.7821 2.7821 6.6209 6.6209 2.1578 2.1578 7.7422 7.7422 1.0979 1.0979 9.8386 9.1418 9.1418 2.1815 2.1750 2.1750
C8 5.1041 3.9200 6.4381 2.5492 7.6590 1.5290 8.9774 10.2082 5.2199 5.2199 4.2068 4.2068 6.6166 6.6166 2.7733 2.7733 7.7372 7.7372 2.1606 2.1606 9.1039 9.1039 1.0947 1.0954 1.0954 11.1246 10.3046 10.3046
C9 5.1041 6.4381 3.9200 7.6590 2.5492 8.9774 1.5290 10.2082 5.2199 5.2199 6.6166 6.6166 4.2068 4.2068 7.7372 7.7372 2.7733 2.7733 9.1039 9.1039 2.1606 2.1606 11.1246 10.3046 10.3046 1.0947 1.0954 1.0954
H10 1.0990 2.1585 2.1585 2.7813 2.7813 4.2090 4.2090 5.2199 5.2199 1.7577 2.5108 3.0649 3.0649 2.5108 2.5554 3.1016 3.1016 2.5554 4.7356 4.3975 4.3975 4.7356 6.1996 5.4362 5.1422 6.1996 5.1422 5.4362
H11 1.0990 2.1585 2.1585 2.7813 2.7813 4.2090 4.2090 5.2199 5.2199 1.7577 3.0649 2.5108 2.5108 3.0649 3.1016 2.5554 2.5554 3.1016 4.3975 4.7356 4.7356 4.3975 6.1996 5.1422 5.4362 6.1996 5.4362 5.1422
H12 2.1585 1.0990 2.7814 2.1583 4.2089 2.7821 5.2276 4.2068 6.6166 2.5108 3.0649 1.7577 3.1013 2.5551 2.5109 3.0650 4.7385 4.4004 3.0996 2.5534 5.1085 5.4022 4.8874 4.7636 4.4252 7.3867 6.7720 6.9978
H13 2.1585 1.0990 2.7814 2.1583 4.2089 2.7821 5.2276 4.2068 6.6166 3.0649 2.5108 1.7577 2.5551 3.1013 3.0650 2.5109 4.4004 4.7385 2.5534 3.0996 5.4022 5.1085 4.8874 4.4252 4.7636 7.3867 6.9978 6.7720
H14 2.1585 2.7814 1.0990 4.2089 2.1583 5.2276 2.7821 6.6166 4.2068 3.0649 2.5108 3.1013 2.5551 1.7577 4.7385 4.4004 2.5109 3.0650 5.1085 5.4022 3.0996 2.5534 7.3867 6.7720 6.9978 4.8874 4.7636 4.4252
H15 2.1585 2.7814 1.0990 4.2089 2.1583 5.2276 2.7821 6.6166 4.2068 2.5108 3.0649 2.5551 3.1013 1.7577 4.4004 4.7385 3.0650 2.5109 5.4022 5.1085 2.5534 3.0996 7.3867 6.9978 6.7720 4.8874 4.4252 4.7636
H16 2.7817 2.1587 4.2094 1.0991 5.2272 2.1578 6.6209 2.7733 7.7372 2.5554 3.1016 2.5109 3.0650 4.7385 4.4004 1.7577 5.4047 5.1109 3.0621 2.5078 6.7415 6.9667 3.7795 3.1307 2.5868 8.6974 7.6976 7.8971
H17 2.7817 2.1587 4.2094 1.0991 5.2272 2.1578 6.6209 2.7733 7.7372 3.1016 2.5554 3.0650 2.5109 4.4004 4.7385 1.7577 5.1109 5.4047 2.5078 3.0621 6.9667 6.7415 3.7795 2.5868 3.1307 8.6974 7.8971 7.6976
H18 2.7817 4.2094 2.1587 5.2272 1.0991 6.6209 2.1578 7.7372 2.7733 3.1016 2.5554 4.7385 4.4004 2.5109 3.0650 5.4047 5.1109 1.7577 6.7415 6.9667 3.0621 2.5078 8.6974 7.6976 7.8971 3.7795 3.1307 2.5868
H19 2.7817 4.2094 2.1587 5.2272 1.0991 6.6209 2.1578 7.7372 2.7733 2.5554 3.1016 4.4004 4.7385 3.0650 2.5109 5.1109 5.4047 1.7577 6.9667 6.7415 2.5078 3.0621 8.6974 7.8971 7.6976 3.7795 2.5868 3.1307
H20 4.2066 2.7791 5.2250 2.1557 6.6180 1.0979 7.7422 2.1606 9.1039 4.7356 4.3975 3.0996 2.5534 5.1085 5.4022 3.0621 2.5078 6.7415 6.9667 1.7565 7.8606 7.6619 2.5040 2.5212 3.0764 9.9125 9.3948 9.2279
H21 4.2066 2.7791 5.2250 2.1557 6.6180 1.0979 7.7422 2.1606 9.1039 4.3975 4.7356 2.5534 3.0996 5.4022 5.1085 2.5078 3.0621 6.9667 6.7415 1.7565 7.6619 7.8606 2.5040 3.0764 2.5212 9.9125 9.2279 9.3948
H22 4.2066 5.2250 2.7791 6.6180 2.1557 7.7422 1.0979 9.1039 2.1606 4.3975 4.7356 5.1085 5.4022 3.0996 2.5534 6.7415 6.9667 3.0621 2.5078 7.8606 7.6619 1.7565 9.9125 9.3948 9.2279 2.5040 2.5212 3.0764
H23 4.2066 5.2250 2.7791 6.6180 2.1557 7.7422 1.0979 9.1039 2.1606 4.7356 4.3975 5.4022 5.1085 2.5534 3.0996 6.9667 6.7415 2.5078 3.0621 7.6619 7.8606 1.7565 9.9125 9.2279 9.3948 2.5040 3.0764 2.5212
H24 6.0344 4.7308 7.2840 3.5025 8.5800 2.1815 9.8386 1.0947 11.1246 6.1996 6.1996 4.8874 4.8874 7.3867 7.3867 3.7795 3.7795 8.6974 8.6974 2.5040 2.5040 9.9125 9.9125 1.7708 1.7708 12.0059 11.2521 11.2521
H25 5.2586 4.2374 6.6508 2.8115 7.7754 2.1750 9.1418 1.0954 10.3046 5.4362 5.1422 4.7636 4.4252 6.7720 6.9978 3.1307 2.5868 7.6976 7.8971 2.5212 3.0764 9.3948 9.2279 1.7708 1.7693 11.2521 10.4355 10.2844
H26 5.2586 4.2374 6.6508 2.8115 7.7754 2.1750 9.1418 1.0954 10.3046 5.1422 5.4362 4.4252 4.7636 6.9978 6.7720 2.5868 3.1307 7.8971 7.6976 3.0764 2.5212 9.2279 9.3948 1.7708 1.7693 11.2521 10.2844 10.4355
H27 6.0344 7.2840 4.7308 8.5800 3.5025 9.8386 2.1815 11.1246 1.0947 6.1996 6.1996 7.3867 7.3867 4.8874 4.8874 8.6974 8.6974 3.7795 3.7795 9.9125 9.9125 2.5040 2.5040 12.0059 11.2521 11.2521 1.7708 1.7708
H28 5.2586 6.6508 4.2374 7.7754 2.8115 9.1418 2.1750 10.3046 1.0954 5.1422 5.4362 6.7720 6.9978 4.7636 4.4252 7.6976 7.8971 3.1307 2.5868 9.3948 9.2279 2.5212 3.0764 11.2521 10.4355 10.2844 1.7708 1.7693
H29 5.2586 6.6508 4.2374 7.7754 2.8115 9.1418 2.1750 10.3046 1.0954 5.4362 5.1422 6.9978 6.7720 4.4252 4.7636 7.8971 7.6976 2.5868 3.1307 9.2279 9.3948 3.0764 2.5212 11.2521 10.2844 10.4355 1.7708 1.7693
Maximum atom distance is 12.0059Å 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 113.242 C1 C3 C5 113.242
C2 C1 C3 113.241 C2 C4 C6 113.293
C3 C5 C7 113.293 C4 C6 C8 112.904
C5 C7 C9 112.904
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 109.289 C1 C2 H13 109.289
C1 C3 H14 109.289 C1 C3 H15 109.289
C2 C1 H10 109.290 C2 C1 H11 109.290
C2 C4 H16 109.316 C2 C4 H17 109.316
C3 C1 H10 109.290 C3 C1 H11 109.290
C3 C5 H18 109.316 C3 C5 H19 109.316
C4 C2 H12 109.288 C4 C2 H13 109.288
C4 C6 H20 109.151 C4 C6 H21 109.151
C5 C3 H14 109.288 C5 C3 H15 109.288
C5 C7 H22 109.151 C5 C7 H23 109.151
C6 C4 H16 109.241 C6 C4 H17 109.241
C6 C8 H24 111.428 C6 C8 H25 110.863
C6 C8 H26 110.863 C7 C5 H14 96.447
C7 C5 H15 96.447 C7 C9 H27 111.428
C7 C9 H28 110.863 C7 C9 H29 110.863
C8 C6 H20 109.579 C8 C6 H21 109.579
C9 C7 H22 109.579 C9 C7 H23 109.579
H10 C1 H11 106.199 H12 C2 H13 106.202
H14 C3 H15 106.202 H16 C4 H17 106.187
H18 C5 H19 106.187 H20 C6 H21 106.256
H22 C7 H23 106.256 H24 C8 H25 107.905
H24 C8 H26 107.905 H25 C8 H26 107.726
H27 C9 H28 107.905 H27 C9 H29 107.905
H28 C9 H29 107.726

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