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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

BLYP/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3615   0.3615 0.0000 0.0000
C2 0.0000 1.2938 -0.4816   -0.4816 0.0000 1.2938
C3 0.0000 -1.2938 -0.4816   -0.4816 0.0000 -1.2938
C4 0.0000 2.5872 0.3617   0.3617 0.0000 2.5872
C5 0.0000 -2.5872 0.3617   0.3617 0.0000 -2.5872
C6 0.0000 3.8816 -0.4804   -0.4804 0.0000 3.8816
C7 0.0000 -3.8816 -0.4804   -0.4804 0.0000 -3.8816
C8 0.0000 5.1666 0.3719   0.3719 0.0000 5.1666
C9 0.0000 -5.1666 0.3719   0.3719 0.0000 -5.1666
H10 0.8883 0.0000 1.0334   1.0334 0.8883 0.0000
H11 -0.8883 0.0000 1.0334   1.0334 -0.8883 0.0000
H12 0.8883 1.2939 -1.1535   -1.1535 0.8883 1.2939
H13 -0.8883 1.2939 -1.1535   -1.1535 -0.8883 1.2939
H14 -0.8883 -1.2939 -1.1535   -1.1535 -0.8883 -1.2939
H15 0.8883 -1.2939 -1.1535   -1.1535 0.8883 -1.2939
H16 0.8884 2.5878 1.0338   1.0338 0.8884 2.5878
H17 -0.8884 2.5878 1.0338   1.0338 -0.8884 2.5878
H18 -0.8884 -2.5878 1.0338   1.0338 -0.8884 -2.5878
H19 0.8884 -2.5878 1.0338   1.0338 0.8884 -2.5878
H20 -0.8881 3.8814 -1.1515   -1.1515 -0.8881 3.8814
H21 0.8881 3.8814 -1.1515   -1.1515 0.8881 3.8814
H22 0.8881 -3.8814 -1.1515   -1.1515 0.8881 -3.8814
H23 -0.8881 -3.8814 -1.1515   -1.1515 -0.8881 -3.8814
H24 0.0000 6.0769 -0.2621   -0.2621 0.0000 6.0769
H25 -0.8947 5.2151 1.0284   1.0284 -0.8947 5.2151
H26 0.8947 5.2151 1.0284   1.0284 0.8947 5.2151
H27 0.0000 -6.0769 -0.2621   -0.2621 0.0000 -6.0769
H28 0.8947 -5.2151 1.0284   1.0284 0.8947 -5.2151
H29 -0.8947 -5.2151 1.0284   1.0284 -0.8947 -5.2151
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 1.5443 1.5443 2.5872 2.5872 3.9719 3.9719 5.1666 5.1666 1.1138 1.1138 2.1814 2.1814 2.1814 2.1814 2.8175 2.8175 2.8175 2.8175 4.2594 4.2594 4.2594 4.2594 6.1088 5.3331 5.3331 6.1088 5.3331 5.3331
C2 1.5443 2.5876 1.5440 3.9716 2.5878 5.1755 3.9657 6.5166 2.1814 2.1814 1.1138 1.1138 2.8172 2.8172 2.1818 2.1818 4.2606 4.2606 2.8165 2.8165 5.2934 5.2934 4.7881 4.2961 4.2961 7.3740 6.7414 6.7414
C3 1.5443 2.5876 3.9716 1.5440 5.1755 2.5878 6.5166 3.9657 2.1814 2.1814 2.8172 2.8172 1.1138 1.1138 4.2606 4.2606 2.1818 2.1818 5.2934 5.2934 2.8165 2.8165 7.3740 6.7414 6.7414 4.7881 4.2961 4.2961
C4 2.5872 1.5440 3.9716 5.1745 1.5442 6.5234 2.5794 7.7539 2.8167 2.8167 2.1812 2.1812 4.2600 4.2600 1.1140 1.1140 5.2936 5.2936 2.1802 2.1802 6.7023 6.7023 3.5450 2.8549 2.8549 8.6866 7.8817 7.8817
C5 2.5872 3.9716 1.5440 5.1745 6.5234 1.5442 7.7539 2.5794 2.8167 2.8167 4.2600 4.2600 2.1812 2.1812 5.2936 5.2936 1.1140 1.1140 6.7023 6.7023 2.1802 2.1802 8.6866 7.8817 7.8817 3.5450 2.8549 2.8549
C6 3.9719 2.5878 5.1755 1.5442 6.5234 7.7633 1.5419 9.0883 4.2600 4.2600 2.8176 2.8176 5.2941 5.2941 2.1808 2.1808 6.7034 6.7034 1.1131 1.1131 7.8424 7.8424 2.2061 2.2034 2.2034 9.9609 9.2643 9.2643
C7 3.9719 5.1755 2.5878 6.5234 1.5442 7.7633 9.0883 1.5419 4.2600 4.2600 5.2941 5.2941 2.8176 2.8176 6.7034 6.7034 2.1808 2.1808 7.8424 7.8424 1.1131 1.1131 9.9609 9.2643 9.2643 2.2061 2.2034 2.2034
C8 5.1666 3.9657 6.5166 2.5794 7.7539 1.5419 9.0883 10.3332 5.2840 5.2840 4.2561 4.2561 6.6973 6.6973 2.8067 2.8067 7.8332 7.8332 2.1820 2.1820 9.2182 9.2182 1.1093 1.1107 1.1107 11.2614 10.4408 10.4408
C9 5.1666 6.5166 3.9657 7.7539 2.5794 9.0883 1.5419 10.3332 5.2840 5.2840 6.6973 6.6973 4.2561 4.2561 7.8332 7.8332 2.8067 2.8067 9.2182 9.2182 2.1820 2.1820 11.2614 10.4408 10.4408 1.1093 1.1107 1.1107
H10 1.1138 2.1814 2.1814 2.8167 2.8167 4.2600 4.2600 5.2840 5.2840 1.7766 2.5410 3.1005 3.1005 2.5410 2.5878 3.1390 3.1390 2.5878 4.7952 4.4541 4.4541 4.7952 6.2766 5.5114 5.2151 6.2766 5.2151 5.5114
H11 1.1138 2.1814 2.1814 2.8167 2.8167 4.2600 4.2600 5.2840 5.2840 1.7766 3.1005 2.5410 2.5410 3.1005 3.1390 2.5878 2.5878 3.1390 4.4541 4.7952 4.7952 4.4541 6.2766 5.2151 5.5114 6.2766 5.5114 5.2151
H12 2.1814 1.1138 2.8172 2.1812 4.2600 2.8176 5.2941 4.2561 6.6973 2.5410 3.1005 1.7766 3.1389 2.5877 2.5414 3.1009 4.7967 4.4555 3.1386 2.5875 5.1752 5.4716 4.9458 4.8286 4.4874 7.4774 6.8649 7.0927
H13 2.1814 1.1138 2.8172 2.1812 4.2600 2.8176 5.2941 4.2561 6.6973 3.1005 2.5410 1.7766 2.5877 3.1389 3.1009 2.5414 4.4555 4.7967 2.5875 3.1386 5.4716 5.1752 4.9458 4.4874 4.8286 7.4774 7.0927 6.8649
H14 2.1814 2.8172 1.1138 4.2600 2.1812 5.2941 2.8176 6.6973 4.2561 3.1005 2.5410 3.1389 2.5877 1.7766 4.7967 4.4555 2.5414 3.1009 5.1752 5.4716 3.1386 2.5875 7.4774 6.8649 7.0927 4.9458 4.8286 4.4874
H15 2.1814 2.8172 1.1138 4.2600 2.1812 5.2941 2.8176 6.6973 4.2561 2.5410 3.1005 2.5877 3.1389 1.7766 4.4555 4.7967 3.1009 2.5414 5.4716 5.1752 2.5875 3.1386 7.4774 7.0927 6.8649 4.9458 4.4874 4.8286
H16 2.8175 2.1818 4.2606 1.1140 5.2936 2.1808 6.7034 2.8067 7.8332 2.5878 3.1390 2.5414 3.1009 4.7967 4.4555 1.7768 5.4721 5.1756 3.0992 2.5394 6.8283 7.0556 3.8265 3.1752 2.6273 8.8060 7.8029 8.0040
H17 2.8175 2.1818 4.2606 1.1140 5.2936 2.1808 6.7034 2.8067 7.8332 3.1390 2.5878 3.1009 2.5414 4.4555 4.7967 1.7768 5.1756 5.4721 2.5394 3.0992 7.0556 6.8283 3.8265 2.6273 3.1752 8.8060 8.0040 7.8029
H18 2.8175 4.2606 2.1818 5.2936 1.1140 6.7034 2.1808 7.8332 2.8067 3.1390 2.5878 4.7967 4.4555 2.5414 3.1009 5.4721 5.1756 1.7768 6.8283 7.0556 3.0992 2.5394 8.8060 7.8029 8.0040 3.8265 3.1752 2.6273
H19 2.8175 4.2606 2.1818 5.2936 1.1140 6.7034 2.1808 7.8332 2.8067 2.5878 3.1390 4.4555 4.7967 3.1009 2.5414 5.1756 5.4721 1.7768 7.0556 6.8283 2.5394 3.0992 8.8060 8.0040 7.8029 3.8265 2.6273 3.1752
H20 4.2594 2.8165 5.2934 2.1802 6.7023 1.1131 7.8424 2.1820 9.2182 4.7952 4.4541 3.1386 2.5875 5.1752 5.4716 3.0992 2.5394 6.8283 7.0556 1.7762 7.9634 7.7627 2.5298 2.5555 3.1159 10.0373 9.5224 9.3540
H21 4.2594 2.8165 5.2934 2.1802 6.7023 1.1131 7.8424 2.1820 9.2182 4.4541 4.7952 2.5875 3.1386 5.4716 5.1752 2.5394 3.0992 7.0556 6.8283 1.7762 7.7627 7.9634 2.5298 3.1159 2.5555 10.0373 9.3540 9.5224
H22 4.2594 5.2934 2.8165 6.7023 2.1802 7.8424 1.1131 9.2182 2.1820 4.4541 4.7952 5.1752 5.4716 3.1386 2.5875 6.8283 7.0556 3.0992 2.5394 7.9634 7.7627 1.7762 10.0373 9.5224 9.3540 2.5298 2.5555 3.1159
H23 4.2594 5.2934 2.8165 6.7023 2.1802 7.8424 1.1131 9.2182 2.1820 4.7952 4.4541 5.4716 5.1752 2.5875 3.1386 7.0556 6.8283 2.5394 3.0992 7.7627 7.9634 1.7762 10.0373 9.3540 9.5224 2.5298 3.1159 2.5555
H24 6.1088 4.7881 7.3740 3.5450 8.6866 2.2061 9.9609 1.1093 11.2614 6.2766 6.2766 4.9458 4.9458 7.4774 7.4774 3.8265 3.8265 8.8060 8.8060 2.5298 2.5298 10.0373 10.0373 1.7913 1.7913 12.1538 11.4006 11.4006
H25 5.3331 4.2961 6.7414 2.8549 7.8817 2.2034 9.2643 1.1107 10.4408 5.5114 5.2151 4.8286 4.4874 6.8649 7.0927 3.1752 2.6273 7.8029 8.0040 2.5555 3.1159 9.5224 9.3540 1.7913 1.7893 11.4006 10.5825 10.4301
H26 5.3331 4.2961 6.7414 2.8549 7.8817 2.2034 9.2643 1.1107 10.4408 5.2151 5.5114 4.4874 4.8286 7.0927 6.8649 2.6273 3.1752 8.0040 7.8029 3.1159 2.5555 9.3540 9.5224 1.7913 1.7893 11.4006 10.4301 10.5825
H27 6.1088 7.3740 4.7881 8.6866 3.5450 9.9609 2.2061 11.2614 1.1093 6.2766 6.2766 7.4774 7.4774 4.9458 4.9458 8.8060 8.8060 3.8265 3.8265 10.0373 10.0373 2.5298 2.5298 12.1538 11.4006 11.4006 1.7913 1.7913
H28 5.3331 6.7414 4.2961 7.8817 2.8549 9.2643 2.2034 10.4408 1.1107 5.2151 5.5114 6.8649 7.0927 4.8286 4.4874 7.8029 8.0040 3.1752 2.6273 9.5224 9.3540 2.5555 3.1159 11.4006 10.5825 10.4301 1.7913 1.7893
H29 5.3331 6.7414 4.2961 7.8817 2.8549 9.2643 2.2034 10.4408 1.1107 5.5114 5.2151 7.0927 6.8649 4.4874 4.8286 8.0040 7.8029 2.6273 3.1752 9.3540 9.5224 3.1159 2.5555 11.4006 10.4301 10.5825 1.7913 1.7893
Maximum atom distance is 12.1538Å 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 113.806 C1 C3 C5 113.806
C2 C1 C3 113.821 C2 C4 C6 113.850
C3 C5 C7 113.850 C4 C6 C8 113.399
C5 C7 C9 113.399
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 109.232 C1 C2 H13 109.232
C1 C3 H14 109.232 C1 C3 H15 109.232
C2 C1 H10 109.230 C2 C1 H11 109.230
C2 C4 H16 109.265 C2 C4 H17 109.265
C3 C1 H10 109.230 C3 C1 H11 109.230
C3 C5 H18 109.265 C3 C5 H19 109.265
C4 C2 H12 109.235 C4 C2 H13 109.235
C4 C6 H20 109.182 C4 C6 H21 109.182
C5 C3 H14 109.235 C5 C3 H15 109.235
C5 C7 H22 109.182 C5 C7 H23 109.182
C6 C4 H16 109.182 C6 C4 H17 109.182
C6 C8 H24 111.586 C6 C8 H25 111.287
C6 C8 H26 111.287 C7 C5 H14 96.789
C7 C5 H15 96.789 C7 C9 H27 111.586
C7 C9 H28 111.287 C7 C9 H29 111.287
C8 C6 H20 109.477 C8 C6 H21 109.477
C9 C7 H22 109.477 C9 C7 H23 109.477
H10 C1 H11 105.789 H12 C2 H13 105.791
H14 C3 H15 105.791 H16 C4 H17 105.783
H18 C5 H19 105.783 H20 C6 H21 105.847
H22 C7 H23 105.847 H24 C8 H25 107.579
H24 C8 H26 107.579 H25 C8 H26 107.311
H27 C9 H28 107.579 H27 C9 H29 107.579
H28 C9 H29 107.311

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