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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

CCD/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 1.2783 -0.4803   -0.4803 0.0000 1.2783
C3 0.0000 -1.2783 -0.4803   -0.4803 0.0000 -1.2783
C4 0.0000 2.5564 0.3612   0.3612 0.0000 2.5564
C5 0.0000 -2.5564 0.3612   0.3612 0.0000 -2.5564
C6 0.0000 3.8353 -0.4793   -0.4793 0.0000 3.8353
C7 0.0000 -3.8353 -0.4793   -0.4793 0.0000 -3.8353
C8 0.0000 5.1071 0.3705   0.3705 0.0000 5.1071
C9 0.0000 -5.1071 0.3705   0.3705 0.0000 -5.1071
H10 0.8801 0.0000 1.0225   1.0225 0.8801 0.0000
H11 -0.8801 0.0000 1.0225   1.0225 -0.8801 0.0000
H12 0.8801 1.2783 -1.1415   -1.1415 0.8801 1.2783
H13 -0.8801 1.2783 -1.1415   -1.1415 -0.8801 1.2783
H14 -0.8801 -1.2783 -1.1415   -1.1415 -0.8801 -1.2783
H15 0.8801 -1.2783 -1.1415   -1.1415 0.8801 -1.2783
H16 0.8801 2.5570 1.0225   1.0225 0.8801 2.5570
H17 -0.8801 2.5570 1.0225   1.0225 -0.8801 2.5570
H18 -0.8801 -2.5570 1.0225   1.0225 -0.8801 -2.5570
H19 0.8801 -2.5570 1.0225   1.0225 0.8801 -2.5570
H20 -0.8796 3.8335 -1.1395   -1.1395 -0.8796 3.8335
H21 0.8796 3.8335 -1.1395   -1.1395 0.8796 3.8335
H22 0.8796 -3.8335 -1.1395   -1.1395 0.8796 -3.8335
H23 -0.8796 -3.8335 -1.1395   -1.1395 -0.8796 -3.8335
H24 0.0000 6.0076 -0.2555   -0.2555 0.0000 6.0076
H25 -0.8861 5.1462 1.0166   1.0166 -0.8861 5.1462
H26 0.8861 5.1462 1.0166   1.0166 0.8861 5.1462
H27 0.0000 -6.0076 -0.2555   -0.2555 0.0000 -6.0076
H28 0.8861 -5.1462 1.0166   1.0166 0.8861 -5.1462
H29 -0.8861 -5.1462 1.0166   1.0166 -0.8861 -5.1462
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 1.5305 1.5305 2.5564 2.5564 3.9263 3.9263 5.1071 5.1071 1.1008 1.1008 2.1603 2.1603 2.1603 2.1603 2.7839 2.7839 2.7839 2.7839 4.2097 4.2097 4.2097 4.2097 6.0391 5.2629 5.2629 6.0391 5.2629 5.2629
C2 1.5305 2.5565 1.5303 3.9259 2.5570 5.1135 3.9222 6.4418 2.1603 2.1603 1.1008 1.1008 2.7835 2.7835 2.1606 2.1606 4.2121 4.2121 2.7816 2.7816 5.2286 5.2286 4.7346 4.2411 4.2411 7.2893 6.6558 6.6558
C3 1.5305 2.5565 3.9259 1.5303 5.1135 2.5570 6.4418 3.9222 2.1603 2.1603 2.7835 2.7835 1.1008 1.1008 4.2121 4.2121 2.1606 2.1606 5.2286 5.2286 2.7816 2.7816 7.2893 6.6558 6.6558 4.7346 4.2411 4.2411
C4 2.5564 1.5303 3.9259 5.1128 1.5303 6.4467 2.5507 7.6635 2.7834 2.7834 2.1602 2.1602 4.2116 4.2116 1.1009 1.1009 5.2305 5.2305 2.1579 2.1579 6.6224 6.6224 3.5058 2.8146 2.8146 8.5861 7.7811 7.7811
C5 2.5564 3.9259 1.5303 5.1128 6.4467 1.5303 7.6635 2.5507 2.7834 2.7834 4.2116 4.2116 2.1602 2.1602 5.2305 5.2305 1.1009 1.1009 6.6224 6.6224 2.1579 2.1579 8.5861 7.7811 7.7811 3.5058 2.8146 2.8146
C6 3.9263 2.5570 5.1135 1.5303 6.4467 7.6705 1.5296 8.9826 4.2118 4.2118 2.7841 2.7841 5.2308 5.2308 2.1596 2.1596 6.6250 6.6250 1.0998 1.0998 7.7472 7.7472 2.1838 2.1775 2.1775 9.8454 9.1482 9.1482
C7 3.9263 5.1135 2.5570 6.4467 1.5303 7.6705 8.9826 1.5296 4.2118 4.2118 5.2308 5.2308 2.7841 2.7841 6.6250 6.6250 2.1596 2.1596 7.7472 7.7472 1.0998 1.0998 9.8454 9.1482 9.1482 2.1838 2.1775 2.1775
C8 5.1071 3.9222 6.4418 2.5507 7.6635 1.5296 8.9826 10.2142 5.2232 5.2232 4.2096 4.2096 6.6207 6.6207 2.7754 2.7754 7.7419 7.7419 2.1623 2.1623 9.1098 9.1098 1.0967 1.0973 1.0973 11.1323 10.3118 10.3118
C9 5.1071 6.4418 3.9222 7.6635 2.5507 8.9826 1.5296 10.2142 5.2232 5.2232 6.6207 6.6207 4.2096 4.2096 7.7419 7.7419 2.7754 2.7754 9.1098 9.1098 2.1623 2.1623 11.1323 10.3118 10.3118 1.0967 1.0973 1.0973
H10 1.1008 2.1603 2.1603 2.7834 2.7834 4.2118 4.2118 5.2232 5.2232 1.7603 2.5133 3.0684 3.0684 2.5133 2.5570 3.1043 3.1043 2.5570 4.7399 4.4011 4.4011 4.7399 6.2047 5.4409 5.1463 6.2047 5.1463 5.4409
H11 1.1008 2.1603 2.1603 2.7834 2.7834 4.2118 4.2118 5.2232 5.2232 1.7603 3.0684 2.5133 2.5133 3.0684 3.1043 2.5570 2.5570 3.1043 4.4011 4.7399 4.7399 4.4011 6.2047 5.1463 5.4409 6.2047 5.4409 5.1463
H12 2.1603 1.1008 2.7835 2.1602 4.2116 2.7841 5.2308 4.2096 6.6207 2.5133 3.0684 1.7603 3.1040 2.5566 2.5135 3.0686 4.7424 4.4036 3.1026 2.5552 5.1118 5.4062 4.8914 4.7684 4.4293 7.3921 6.7773 7.0037
H13 2.1603 1.1008 2.7835 2.1602 4.2116 2.7841 5.2308 4.2096 6.6207 3.0684 2.5133 1.7603 2.5566 3.1040 3.0686 2.5135 4.4036 4.7424 2.5552 3.1026 5.4062 5.1118 4.8914 4.4293 4.7684 7.3921 7.0037 6.7773
H14 2.1603 2.7835 1.1008 4.2116 2.1602 5.2308 2.7841 6.6207 4.2096 3.0684 2.5133 3.1040 2.5566 1.7603 4.7424 4.4036 2.5135 3.0686 5.1118 5.4062 3.1026 2.5552 7.3921 6.7773 7.0037 4.8914 4.7684 4.4293
H15 2.1603 2.7835 1.1008 4.2116 2.1602 5.2308 2.7841 6.6207 4.2096 2.5133 3.0684 2.5566 3.1040 1.7603 4.4036 4.7424 3.0686 2.5135 5.4062 5.1118 2.5552 3.1026 7.3921 7.0037 6.7773 4.8914 4.4293 4.7684
H16 2.7839 2.1606 4.2121 1.1009 5.2305 2.1596 6.6250 2.7754 7.7419 2.5570 3.1043 2.5135 3.0686 4.7424 4.4036 1.7603 5.4084 5.1139 3.0660 2.5107 6.7463 6.9720 3.7835 3.1343 2.5893 8.7040 7.7032 7.9031
H17 2.7839 2.1606 4.2121 1.1009 5.2305 2.1596 6.6250 2.7754 7.7419 3.1043 2.5570 3.0686 2.5135 4.4036 4.7424 1.7603 5.1139 5.4084 2.5107 3.0660 6.9720 6.7463 3.7835 2.5893 3.1343 8.7040 7.9031 7.7032
H18 2.7839 4.2121 2.1606 5.2305 1.1009 6.6250 2.1596 7.7419 2.7754 3.1043 2.5570 4.7424 4.4036 2.5135 3.0686 5.4084 5.1139 1.7603 6.7463 6.9720 3.0660 2.5107 8.7040 7.7032 7.9031 3.7835 3.1343 2.5893
H19 2.7839 4.2121 2.1606 5.2305 1.1009 6.6250 2.1596 7.7419 2.7754 2.5570 3.1043 4.4036 4.7424 3.0686 2.5135 5.1139 5.4084 1.7603 6.9720 6.7463 2.5107 3.0660 8.7040 7.9031 7.7032 3.7835 2.5893 3.1343
H20 4.2097 2.7816 5.2286 2.1579 6.6224 1.0998 7.7472 2.1623 9.1098 4.7399 4.4011 3.1026 2.5552 5.1118 5.4062 3.0660 2.5107 6.7463 6.9720 1.7592 7.8663 7.6670 2.5063 2.5242 3.0805 9.9198 9.4022 9.2350
H21 4.2097 2.7816 5.2286 2.1579 6.6224 1.0998 7.7472 2.1623 9.1098 4.4011 4.7399 2.5552 3.1026 5.4062 5.1118 2.5107 3.0660 6.9720 6.7463 1.7592 7.6670 7.8663 2.5063 3.0805 2.5242 9.9198 9.2350 9.4022
H22 4.2097 5.2286 2.7816 6.6224 2.1579 7.7472 1.0998 9.1098 2.1623 4.4011 4.7399 5.1118 5.4062 3.1026 2.5552 6.7463 6.9720 3.0660 2.5107 7.8663 7.6670 1.7592 9.9198 9.4022 9.2350 2.5063 2.5242 3.0805
H23 4.2097 5.2286 2.7816 6.6224 2.1579 7.7472 1.0998 9.1098 2.1623 4.7399 4.4011 5.4062 5.1118 2.5552 3.1026 6.9720 6.7463 2.5107 3.0660 7.6670 7.8663 1.7592 9.9198 9.2350 9.4022 2.5063 3.0805 2.5242
H24 6.0391 4.7346 7.2893 3.5058 8.5861 2.1838 9.8454 1.0967 11.1323 6.2047 6.2047 4.8914 4.8914 7.3921 7.3921 3.7835 3.7835 8.7040 8.7040 2.5063 2.5063 9.9198 9.9198 1.7735 1.7735 12.0151 11.2610 11.2610
H25 5.2629 4.2411 6.6558 2.8146 7.7811 2.1775 9.1482 1.0973 10.3118 5.4409 5.1463 4.7684 4.4293 6.7773 7.0037 3.1343 2.5893 7.7032 7.9031 2.5242 3.0805 9.4022 9.2350 1.7735 1.7722 11.2610 10.4440 10.2925
H26 5.2629 4.2411 6.6558 2.8146 7.7811 2.1775 9.1482 1.0973 10.3118 5.1463 5.4409 4.4293 4.7684 7.0037 6.7773 2.5893 3.1343 7.9031 7.7032 3.0805 2.5242 9.2350 9.4022 1.7735 1.7722 11.2610 10.2925 10.4440
H27 6.0391 7.2893 4.7346 8.5861 3.5058 9.8454 2.1838 11.1323 1.0967 6.2047 6.2047 7.3921 7.3921 4.8914 4.8914 8.7040 8.7040 3.7835 3.7835 9.9198 9.9198 2.5063 2.5063 12.0151 11.2610 11.2610 1.7735 1.7735
H28 5.2629 6.6558 4.2411 7.7811 2.8146 9.1482 2.1775 10.3118 1.0973 5.1463 5.4409 6.7773 7.0037 4.7684 4.4293 7.7032 7.9031 3.1343 2.5893 9.4022 9.2350 2.5242 3.0805 11.2610 10.4440 10.2925 1.7735 1.7722
H29 5.2629 6.6558 4.2411 7.7811 2.8146 9.1482 2.1775 10.3118 1.0973 5.4409 5.1463 7.0037 6.7773 4.4293 4.7684 7.9031 7.7032 2.5893 3.1343 9.2350 9.4022 3.0805 2.5242 11.2610 10.2925 10.4440 1.7735 1.7722
Maximum atom distance is 12.0151Å 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 113.278 C1 C3 C5 113.278
C2 C1 C3 113.276 C2 C4 C6 113.327
C3 C5 C7 113.327 C4 C6 C8 112.937
C5 C7 C9 112.937
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 109.286 C1 C2 H13 109.286
C1 C3 H14 109.286 C1 C3 H15 109.286
C2 C1 H10 109.287 C2 C1 H11 109.287
C2 C4 H16 109.314 C2 C4 H17 109.314
C3 C1 H10 109.287 C3 C1 H11 109.287
C3 C5 H18 109.314 C3 C5 H19 109.314
C4 C2 H12 109.285 C4 C2 H13 109.285
C4 C6 H20 109.169 C4 C6 H21 109.169
C5 C3 H14 109.285 C5 C3 H15 109.285
C5 C7 H22 109.169 C5 C7 H23 109.169
C6 C4 H16 109.238 C6 C4 H17 109.238
C6 C8 H24 111.442 C6 C8 H25 110.901
C6 C8 H26 110.901 C7 C5 H14 96.455
C7 C5 H15 96.455 C7 C9 H27 111.442
C7 C9 H28 110.901 C7 C9 H29 110.901
C8 C6 H20 109.562 C8 C6 H21 109.562
C9 C7 H22 109.562 C9 C7 H23 109.562
H10 C1 H11 106.171 H12 C2 H13 106.174
H14 C3 H15 106.174 H16 C4 H17 106.159
H18 C5 H19 106.159 H20 C6 H21 106.218
H22 C7 H23 106.218 H24 C8 H25 107.865
H24 C8 H26 107.865 H25 C8 H26 107.711
H27 C9 H28 107.865 H27 C9 H29 107.865
H28 C9 H29 107.711

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