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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

wB97X-D/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3557   0.3557 0.0000 0.0000
C2 0.0000 1.2760 -0.4823   -0.4823 0.0000 1.2760
C3 0.0000 -1.2760 -0.4823   -0.4823 0.0000 -1.2760
C4 0.0000 2.5506 0.3577   0.3577 0.0000 2.5506
C5 0.0000 -2.5506 0.3577   0.3577 0.0000 -2.5506
C6 0.0000 3.8292 -0.4773   -0.4773 0.0000 3.8292
C7 0.0000 -3.8292 -0.4773   -0.4773 0.0000 -3.8292
C8 0.0000 5.0952 0.3751   0.3751 0.0000 5.0952
C9 0.0000 -5.0952 0.3751   0.3751 0.0000 -5.0952
H10 0.8772 0.0000 1.0156   1.0156 0.8772 0.0000
H11 -0.8772 0.0000 1.0156   1.0156 -0.8772 0.0000
H12 0.8773 1.2764 -1.1420   -1.1420 0.8773 1.2764
H13 -0.8773 1.2764 -1.1420   -1.1420 -0.8773 1.2764
H14 -0.8773 -1.2764 -1.1420   -1.1420 -0.8773 -1.2764
H15 0.8773 -1.2764 -1.1420   -1.1420 0.8773 -1.2764
H16 0.8771 2.5500 1.0178   1.0178 0.8771 2.5500
H17 -0.8771 2.5500 1.0178   1.0178 -0.8771 2.5500
H18 -0.8771 -2.5500 1.0178   1.0178 -0.8771 -2.5500
H19 0.8771 -2.5500 1.0178   1.0178 0.8771 -2.5500
H20 -0.8766 3.8290 -1.1359   -1.1359 -0.8766 3.8290
H21 0.8766 3.8290 -1.1359   -1.1359 0.8766 3.8290
H22 0.8766 -3.8290 -1.1359   -1.1359 0.8766 -3.8290
H23 -0.8766 -3.8290 -1.1359   -1.1359 -0.8766 -3.8290
H24 0.0000 5.9964 -0.2433   -0.2433 0.0000 5.9964
H25 -0.8829 5.1322 1.0207   1.0207 -0.8829 5.1322
H26 0.8829 5.1322 1.0207   1.0207 0.8829 5.1322
H27 0.0000 -5.9964 -0.2433   -0.2433 0.0000 -5.9964
H28 0.8829 -5.1322 1.0207   1.0207 0.8829 -5.1322
H29 -0.8829 -5.1322 1.0207   1.0207 -0.8829 -5.1322
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 1.5265 1.5265 2.5506 2.5506 3.9188 3.9188 5.0952 5.0952 1.0976 1.0976 2.1545 2.1545 2.1545 2.1545 2.7767 2.7767 2.7767 2.7767 4.2018 4.2018 4.2018 4.2018 6.0262 5.2498 5.2498 6.0262 5.2498 5.2498
C2 1.5265 2.5519 1.5265 3.9176 2.5532 5.1052 3.9142 6.4286 2.1543 2.1543 1.0976 1.0976 2.7784 2.7784 2.1547 2.1547 4.2021 4.2021 2.7773 2.7773 5.2208 5.2208 4.7265 4.2318 4.2318 7.2763 6.6410 6.6410
C3 1.5265 2.5519 3.9176 1.5265 5.1052 2.5532 6.4286 3.9142 2.1543 2.1543 2.7784 2.7784 1.0976 1.0976 4.2021 4.2021 2.1547 2.1547 5.2208 5.2208 2.7773 2.7773 7.2763 6.6410 6.6410 4.7265 4.2318 4.2318
C4 2.5506 1.5265 3.9176 5.1011 1.5271 6.4342 2.5447 7.6457 2.7763 2.7763 2.1545 2.1545 4.2029 4.2029 1.0978 1.0978 5.2174 5.2174 2.1526 2.1526 6.6105 6.6105 3.4979 2.8078 2.8078 8.5681 7.7617 7.7617
C5 2.5506 3.9176 1.5265 5.1011 6.4342 1.5271 7.6457 2.5447 2.7763 2.7763 4.2029 4.2029 2.1545 2.1545 5.2174 5.2174 1.0978 1.0978 6.6105 6.6105 2.1526 2.1526 8.5681 7.7617 7.7617 3.4979 2.8078 2.8078
C6 3.9188 2.5532 5.1052 1.5271 6.4342 7.6584 1.5262 8.9650 4.2025 4.2025 2.7800 2.7800 5.2229 5.2229 2.1543 2.1543 6.6105 6.6105 1.0965 1.0965 7.7363 7.7363 2.1798 2.1728 2.1728 9.8284 9.1285 9.1285
C7 3.9188 5.1052 2.5532 6.4342 1.5271 7.6584 8.9650 1.5262 4.2025 4.2025 5.2229 5.2229 2.7800 2.7800 6.6105 6.6105 2.1543 2.1543 7.7363 7.7363 1.0965 1.0965 9.8284 9.1285 9.1285 2.1798 2.1728 2.1728
C8 5.0952 3.9142 6.4286 2.5447 7.6457 1.5262 8.9650 10.1903 5.2096 5.2096 4.2017 4.2017 6.6082 6.6082 2.7677 2.7677 7.7221 7.7221 2.1575 2.1575 9.0935 9.0935 1.0930 1.0944 1.0944 11.1088 10.2857 10.2857
C9 5.0952 6.4286 3.9142 7.6457 2.5447 8.9650 1.5262 10.1903 5.2096 5.2096 6.6082 6.6082 4.2017 4.2017 7.7221 7.7221 2.7677 2.7677 9.0935 9.0935 2.1575 2.1575 11.1088 10.2857 10.2857 1.0930 1.0944 1.0944
H10 1.0976 2.1543 2.1543 2.7763 2.7763 4.2025 4.2025 5.2096 5.2096 1.7543 2.5069 3.0598 3.0598 2.5069 2.5500 3.0952 3.0952 2.5500 4.7293 4.3921 4.3921 4.7293 6.1896 5.4256 5.1322 6.1896 5.1322 5.4256
H11 1.0976 2.1543 2.1543 2.7763 2.7763 4.2025 4.2025 5.2096 5.2096 1.7543 3.0598 2.5069 2.5069 3.0598 3.0952 2.5500 2.5500 3.0952 4.3921 4.7293 4.7293 4.3921 6.1896 5.1322 5.4256 6.1896 5.4256 5.1322
H12 2.1545 1.0976 2.7784 2.1545 4.2029 2.7800 5.2229 4.2017 6.6082 2.5069 3.0598 1.7545 3.0976 2.5528 2.5074 3.0602 4.7312 4.3939 3.0971 2.5526 5.1054 5.3983 4.8842 4.7584 4.4209 7.3804 6.7637 6.9889
H13 2.1545 1.0976 2.7784 2.1545 4.2029 2.7800 5.2229 4.2017 6.6082 3.0598 2.5069 1.7545 2.5528 3.0976 3.0602 2.5074 4.3939 4.7312 2.5526 3.0971 5.3983 5.1054 4.8842 4.4209 4.7584 7.3804 6.9889 6.7637
H14 2.1545 2.7784 1.0976 4.2029 2.1545 5.2229 2.7800 6.6082 4.2017 3.0598 2.5069 3.0976 2.5528 1.7545 4.7312 4.3939 2.5074 3.0602 5.1054 5.3983 3.0971 2.5526 7.3804 6.7637 6.9889 4.8842 4.7584 4.4209
H15 2.1545 2.7784 1.0976 4.2029 2.1545 5.2229 2.7800 6.6082 4.2017 2.5069 3.0598 2.5528 3.0976 1.7545 4.3939 4.7312 3.0602 2.5074 5.3983 5.1054 2.5526 3.0971 7.3804 6.9889 6.7637 4.8842 4.4209 4.7584
H16 2.7767 2.1547 4.2021 1.0978 5.2174 2.1543 6.6105 2.7677 7.7221 2.5500 3.0952 2.5074 3.0602 4.7312 4.3939 1.7543 5.3933 5.1000 3.0578 2.5049 6.7328 6.9574 3.7733 3.1250 2.5822 8.6834 7.6822 7.8812
H17 2.7767 2.1547 4.2021 1.0978 5.2174 2.1543 6.6105 2.7677 7.7221 3.0952 2.5500 3.0602 2.5074 4.3939 4.7312 1.7543 5.1000 5.3933 2.5049 3.0578 6.9574 6.7328 3.7733 2.5822 3.1250 8.6834 7.8812 7.6822
H18 2.7767 4.2021 2.1547 5.2174 1.0978 6.6105 2.1543 7.7221 2.7677 3.0952 2.5500 4.7312 4.3939 2.5074 3.0602 5.3933 5.1000 1.7543 6.7328 6.9574 3.0578 2.5049 8.6834 7.6822 7.8812 3.7733 3.1250 2.5822
H19 2.7767 4.2021 2.1547 5.2174 1.0978 6.6105 2.1543 7.7221 2.7677 2.5500 3.0952 4.3939 4.7312 3.0602 2.5074 5.1000 5.3933 1.7543 6.9574 6.7328 2.5049 3.0578 8.6834 7.8812 7.6822 3.7733 2.5822 3.1250
H20 4.2018 2.7773 5.2208 2.1526 6.6105 1.0965 7.7363 2.1575 9.0935 4.7293 4.3921 3.0971 2.5526 5.1054 5.3983 3.0578 2.5049 6.7328 6.9574 1.7532 7.8561 7.6580 2.5026 2.5198 3.0733 9.9047 9.3835 9.2170
H21 4.2018 2.7773 5.2208 2.1526 6.6105 1.0965 7.7363 2.1575 9.0935 4.3921 4.7293 2.5526 3.0971 5.3983 5.1054 2.5049 3.0578 6.9574 6.7328 1.7532 7.6580 7.8561 2.5026 3.0733 2.5198 9.9047 9.2170 9.3835
H22 4.2018 5.2208 2.7773 6.6105 2.1526 7.7363 1.0965 9.0935 2.1575 4.3921 4.7293 5.1054 5.3983 3.0971 2.5526 6.7328 6.9574 3.0578 2.5049 7.8561 7.6580 1.7532 9.9047 9.3835 9.2170 2.5026 2.5198 3.0733
H23 4.2018 5.2208 2.7773 6.6105 2.1526 7.7363 1.0965 9.0935 2.1575 4.7293 4.3921 5.3983 5.1054 2.5526 3.0971 6.9574 6.7328 2.5049 3.0578 7.6580 7.8561 1.7532 9.9047 9.2170 9.3835 2.5026 3.0733 2.5198
H24 6.0262 4.7265 7.2763 3.4979 8.5681 2.1798 9.8284 1.0930 11.1088 6.1896 6.1896 4.8842 4.8842 7.3804 7.3804 3.7733 3.7733 8.6834 8.6834 2.5026 2.5026 9.9047 9.9047 1.7675 1.7675 11.9928 11.2349 11.2349
H25 5.2498 4.2318 6.6410 2.8078 7.7617 2.1728 9.1285 1.0944 10.2857 5.4256 5.1322 4.7584 4.4209 6.7637 6.9889 3.1250 2.5822 7.6822 7.8812 2.5198 3.0733 9.3835 9.2170 1.7675 1.7658 11.2349 10.4151 10.2643
H26 5.2498 4.2318 6.6410 2.8078 7.7617 2.1728 9.1285 1.0944 10.2857 5.1322 5.4256 4.4209 4.7584 6.9889 6.7637 2.5822 3.1250 7.8812 7.6822 3.0733 2.5198 9.2170 9.3835 1.7675 1.7658 11.2349 10.2643 10.4151
H27 6.0262 7.2763 4.7265 8.5681 3.4979 9.8284 2.1798 11.1088 1.0930 6.1896 6.1896 7.3804 7.3804 4.8842 4.8842 8.6834 8.6834 3.7733 3.7733 9.9047 9.9047 2.5026 2.5026 11.9928 11.2349 11.2349 1.7675 1.7675
H28 5.2498 6.6410 4.2318 7.7617 2.8078 9.1285 2.1728 10.2857 1.0944 5.1322 5.4256 6.7637 6.9889 4.7584 4.4209 7.6822 7.8812 3.1250 2.5822 9.3835 9.2170 2.5198 3.0733 11.2349 10.4151 10.2643 1.7675 1.7658
H29 5.2498 6.6410 4.2318 7.7617 2.8078 9.1285 2.1728 10.2857 1.0944 5.4256 5.1322 6.9889 6.7637 4.4209 4.7584 7.8812 7.6822 2.5822 3.1250 9.2170 9.3835 3.0733 2.5198 11.2349 10.2643 10.4151 1.7675 1.7658
Maximum atom distance is 11.9928Å 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 113.320 C1 C3 C5 113.320
C2 C1 C3 113.410 C2 C4 C6 113.470
C3 C5 C7 113.470 C4 C6 C8 112.902
C5 C7 C9 112.902
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 109.285 C1 C2 H13 109.285
C1 C3 H14 109.285 C1 C3 H15 109.285
C2 C1 H10 109.269 C2 C1 H11 109.269
C2 C4 H16 109.297 C2 C4 H17 109.297
C3 C1 H10 109.269 C3 C1 H11 109.269
C3 C5 H18 109.297 C3 C5 H19 109.297
C4 C2 H12 109.293 C4 C2 H13 109.293
C4 C6 H20 109.164 C4 C6 H21 109.164
C5 C3 H14 109.293 C5 C3 H15 109.293
C5 C7 H22 109.164 C5 C7 H23 109.164
C6 C4 H16 109.222 C6 C4 H17 109.222
C6 C8 H24 111.592 C6 C8 H25 110.948
C6 C8 H26 110.948 C7 C5 H14 96.579
C7 C5 H15 96.579 C7 C9 H27 111.592
C7 C9 H28 110.948 C7 C9 H29 110.948
C8 C6 H20 109.612 C8 C6 H21 109.612
C9 C7 H22 109.612 C9 C7 H23 109.612
H10 C1 H11 106.093 H12 C2 H13 106.111
H14 C3 H15 106.111 H16 C4 H17 106.069
H18 C5 H19 106.069 H20 C6 H21 106.161
H22 C7 H23 106.161 H24 C8 H25 107.810
H24 C8 H26 107.810 H25 C8 H26 107.562
H27 C9 H28 107.810 H27 C9 H29 107.810
H28 C9 H29 107.562

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