return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

B2PLYP=FULLultrafine/6-31G*


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.3609
C2 0.0000 1.2792 -0.4792
C3 0.0000 -1.2792 -0.4792
C4 0.0000 2.5584 0.3607
C5 0.0000 -2.5584 0.3607
C6 0.0000 3.8379 -0.4786
C7 0.0000 -3.8379 -0.4786
C8 0.0000 5.1100 0.3696
C9 0.0000 -5.1100 0.3696
H10 0.8777 0.0000 1.0207
H11 -0.8777 0.0000 1.0207
H12 0.8777 1.2792 -1.1390
H13 -0.8777 1.2792 -1.1390
H14 -0.8777 -1.2792 -1.1390
H15 0.8777 -1.2792 -1.1390
H16 0.8777 2.5591 1.0206
H17 -0.8777 2.5591 1.0206
H18 -0.8777 -2.5591 1.0206
H19 0.8777 -2.5591 1.0206
H20 -0.8771 3.8370 -1.1375
H21 0.8771 3.8370 -1.1375
H22 0.8771 -3.8370 -1.1375
H23 -0.8771 -3.8370 -1.1375
H24 0.0000 6.0078 -0.2553
H25 -0.8833 5.1518 1.0146
H26 0.8833 5.1518 1.0146
H27 0.0000 -6.0078 -0.2553
H28 0.8833 -5.1518 1.0146
H29 -0.8833 -5.1518 1.0146
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 1.5304 1.5304 2.5584 2.5584 3.9286 3.9286 5.1100 5.1100 1.0980 1.0980 2.1579 2.1579 2.1579 2.1579 2.7847 2.7847 2.7847 2.7847 4.2115 4.2115 4.2115 4.2115 6.0393 5.2677 5.2677 6.0393 5.2677 5.2677
C2 1.5304 2.5584 1.5303 3.9284 2.5587 5.1171 3.9237 6.4453 2.1579 2.1579 1.0980 1.0980 2.7841 2.7841 2.1583 2.1583 4.2134 4.2134 2.7829 2.7829 5.2324 5.2324 4.7339 4.2437 4.2437 7.2905 6.6611 6.6611
C3 1.5304 2.5584 3.9284 1.5303 5.1171 2.5587 6.4453 3.9237 2.1579 2.1579 2.7841 2.7841 1.0980 1.0980 4.2134 4.2134 2.1583 2.1583 5.2324 5.2324 2.7829 2.7829 7.2905 6.6611 6.6611 4.7339 4.2437 4.2437
C4 2.5584 1.5303 3.9284 5.1168 1.5302 6.4511 2.5516 7.6684 2.7841 2.7841 2.1577 2.1577 4.2127 4.2127 1.0981 1.0981 5.2340 5.2340 2.1560 2.1560 6.6268 6.6268 3.5040 2.8167 2.8167 8.5883 7.7881 7.7881
C5 2.5584 3.9284 1.5303 5.1168 6.4511 1.5302 7.6684 2.5516 2.7841 2.7841 4.2127 4.2127 2.1577 2.1577 5.2340 5.2340 1.0981 1.0981 6.6268 6.6268 2.1560 2.1560 8.5883 7.7881 7.7881 3.5040 2.8167 2.8167
C6 3.9286 2.5587 5.1171 1.5302 6.4511 7.6758 1.5289 8.9880 4.2128 4.2128 2.7845 2.7845 5.2337 5.2337 2.1571 2.1571 6.6287 6.6287 1.0970 1.0970 7.7529 7.7529 2.1814 2.1763 2.1763 9.8482 9.1556 9.1556
C7 3.9286 5.1171 2.5587 6.4511 1.5302 7.6758 8.9880 1.5289 4.2128 4.2128 5.2337 5.2337 2.7845 2.7845 6.6287 6.6287 2.1571 2.1571 7.7529 7.7529 1.0970 1.0970 9.8482 9.1556 9.1556 2.1814 2.1763 2.1763
C8 5.1100 3.9237 6.4453 2.5516 7.6684 1.5289 8.9880 10.2200 5.2255 5.2255 4.2096 4.2096 6.6233 6.6233 2.7751 2.7751 7.7466 7.7466 2.1590 2.1590 9.1153 9.1153 1.0939 1.0946 1.0946 11.1353 10.3199 10.3199
C9 5.1100 6.4453 3.9237 7.6684 2.5516 8.9880 1.5289 10.2200 5.2255 5.2255 6.6233 6.6233 4.2096 4.2096 7.7466 7.7466 2.7751 2.7751 9.1153 9.1153 2.1590 2.1590 11.1353 10.3199 10.3199 1.0939 1.0946 1.0946
H10 1.0980 2.1579 2.1579 2.7841 2.7841 4.2128 4.2128 5.2255 5.2255 1.7554 2.5101 3.0630 3.0630 2.5101 2.5591 3.1033 3.1033 2.5591 4.7391 4.4022 4.4022 4.7391 6.2042 5.4445 5.1518 6.2042 5.1518 5.4445
H11 1.0980 2.1579 2.1579 2.7841 2.7841 4.2128 4.2128 5.2255 5.2255 1.7554 3.0630 2.5101 2.5101 3.0630 3.1033 2.5591 2.5591 3.1033 4.4022 4.7391 4.7391 4.4022 6.2042 5.1518 5.4445 6.2042 5.4445 5.1518
H12 2.1579 1.0980 2.7841 2.1577 4.2127 2.7845 5.2337 4.2096 6.6233 2.5101 3.0630 1.7555 3.1028 2.5584 2.5104 3.0633 4.7411 4.4042 3.1019 2.5577 5.1162 5.4088 4.8899 4.7683 4.4311 7.3927 6.7820 7.0070
H13 2.1579 1.0980 2.7841 2.1577 4.2127 2.7845 5.2337 4.2096 6.6233 3.0630 2.5101 1.7555 2.5584 3.1028 3.0633 2.5104 4.4042 4.7411 2.5577 3.1019 5.4088 5.1162 4.8899 4.4311 4.7683 7.3927 7.0070 6.7820
H14 2.1579 2.7841 1.0980 4.2127 2.1577 5.2337 2.7845 6.6233 4.2096 3.0630 2.5101 3.1028 2.5584 1.7555 4.7411 4.4042 2.5104 3.0633 5.1162 5.4088 3.1019 2.5577 7.3927 6.7820 7.0070 4.8899 4.7683 4.4311
H15 2.1579 2.7841 1.0980 4.2127 2.1577 5.2337 2.7845 6.6233 4.2096 2.5101 3.0630 2.5584 3.1028 1.7555 4.4042 4.7411 3.0633 2.5104 5.4088 5.1162 2.5577 3.1019 7.3927 7.0070 6.7820 4.8899 4.4311 4.7683
H16 2.7847 2.1583 4.2134 1.0981 5.2340 2.1571 6.6287 2.7751 7.7466 2.5591 3.1033 2.5104 3.0633 4.7411 4.4042 1.7554 5.4109 5.1183 3.0610 2.5080 6.7504 6.9747 3.7804 3.1342 2.5927 8.7058 7.7109 7.9095
H17 2.7847 2.1583 4.2134 1.0981 5.2340 2.1571 6.6287 2.7751 7.7466 3.1033 2.5591 3.0633 2.5104 4.4042 4.7411 1.7554 5.1183 5.4109 2.5080 3.0610 6.9747 6.7504 3.7804 2.5927 3.1342 8.7058 7.9095 7.7109
H18 2.7847 4.2134 2.1583 5.2340 1.0981 6.6287 2.1571 7.7466 2.7751 3.1033 2.5591 4.7411 4.4042 2.5104 3.0633 5.4109 5.1183 1.7554 6.7504 6.9747 3.0610 2.5080 8.7058 7.7109 7.9095 3.7804 3.1342 2.5927
H19 2.7847 4.2134 2.1583 5.2340 1.0981 6.6287 2.1571 7.7466 2.7751 2.5591 3.1033 4.4042 4.7411 3.0633 2.5104 5.1183 5.4109 1.7554 6.9747 6.7504 2.5080 3.0610 8.7058 7.9095 7.7109 3.7804 2.5927 3.1342
H20 4.2115 2.7829 5.2324 2.1560 6.6268 1.0970 7.7529 2.1590 9.1153 4.7391 4.4022 3.1019 2.5577 5.1162 5.4088 3.0610 2.5080 6.7504 6.9747 1.7543 7.8719 7.6739 2.5020 2.5220 3.0757 9.9230 9.4090 9.2428
H21 4.2115 2.7829 5.2324 2.1560 6.6268 1.0970 7.7529 2.1590 9.1153 4.4022 4.7391 2.5577 3.1019 5.4088 5.1162 2.5080 3.0610 6.9747 6.7504 1.7543 7.6739 7.8719 2.5020 3.0757 2.5220 9.9230 9.2428 9.4090
H22 4.2115 5.2324 2.7829 6.6268 2.1560 7.7529 1.0970 9.1153 2.1590 4.4022 4.7391 5.1162 5.4088 3.1019 2.5577 6.7504 6.9747 3.0610 2.5080 7.8719 7.6739 1.7543 9.9230 9.4090 9.2428 2.5020 2.5220 3.0757
H23 4.2115 5.2324 2.7829 6.6268 2.1560 7.7529 1.0970 9.1153 2.1590 4.7391 4.4022 5.4088 5.1162 2.5577 3.1019 6.9747 6.7504 2.5080 3.0610 7.6739 7.8719 1.7543 9.9230 9.2428 9.4090 2.5020 3.0757 2.5220
H24 6.0393 4.7339 7.2905 3.5040 8.5883 2.1814 9.8482 1.0939 11.1353 6.2042 6.2042 4.8899 4.8899 7.3927 7.3927 3.7804 3.7804 8.7058 8.7058 2.5020 2.5020 9.9230 9.9230 1.7680 1.7680 12.0156 11.2663 11.2663
H25 5.2677 4.2437 6.6611 2.8167 7.7881 2.1763 9.1556 1.0946 10.3199 5.4445 5.1518 4.7683 4.4311 6.7820 7.0070 3.1342 2.5927 7.7109 7.9095 2.5220 3.0757 9.4090 9.2428 1.7680 1.7667 11.2663 10.4540 10.3036
H26 5.2677 4.2437 6.6611 2.8167 7.7881 2.1763 9.1556 1.0946 10.3199 5.1518 5.4445 4.4311 4.7683 7.0070 6.7820 2.5927 3.1342 7.9095 7.7109 3.0757 2.5220 9.2428 9.4090 1.7680 1.7667 11.2663 10.3036 10.4540
H27 6.0393 7.2905 4.7339 8.5883 3.5040 9.8482 2.1814 11.1353 1.0939 6.2042 6.2042 7.3927 7.3927 4.8899 4.8899 8.7058 8.7058 3.7804 3.7804 9.9230 9.9230 2.5020 2.5020 12.0156 11.2663 11.2663 1.7680 1.7680
H28 5.2677 6.6611 4.2437 7.7881 2.8167 9.1556 2.1763 10.3199 1.0946 5.1518 5.4445 6.7820 7.0070 4.7683 4.4311 7.7109 7.9095 3.1342 2.5927 9.4090 9.2428 2.5220 3.0757 11.2663 10.4540 10.3036 1.7680 1.7667
H29 5.2677 6.6611 4.2437 7.7881 2.8167 9.1556 2.1763 10.3199 1.0946 5.4445 5.1518 7.0070 6.7820 4.4311 4.7683 7.9095 7.7109 2.5927 3.1342 9.2428 9.4090 3.0757 2.5220 11.2663 10.3036 10.4540 1.7680 1.7667
Maximum atom distance is 12.0156Å 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 113.416 C1 C3 C5 113.416
C2 C1 C3 113.409 C2 C4 C6 113.449
C3 C5 C7 113.449 C4 C6 C8 113.044
C5 C7 C9 113.044
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 109.259 C1 C2 H13 109.259
C1 C3 H14 109.259 C1 C3 H15 109.259
C2 C1 H10 109.259 C2 C1 H11 109.259
C2 C4 H16 109.295 C2 C4 H17 109.295
C3 C1 H10 109.259 C3 C1 H11 109.259
C3 C5 H18 109.295 C3 C5 H19 109.295
C4 C2 H12 109.255 C4 C2 H13 109.255
C4 C6 H20 109.189 C4 C6 H21 109.189
C5 C3 H14 109.255 C5 C3 H15 109.255
C5 C7 H22 109.189 C5 C7 H23 109.189
C6 C4 H16 109.211 C6 C4 H17 109.211
C6 C8 H24 111.470 C6 C8 H25 111.021
C6 C8 H26 111.021 C7 C5 H14 96.576
C7 C5 H15 96.576 C7 C9 H27 111.470
C7 C9 H28 111.021 C7 C9 H29 111.021
C8 C6 H20 109.505 C8 C6 H21 109.505
C9 C7 H22 109.505 C9 C7 H23 109.505
H10 C1 H11 106.137 H12 C2 H13 106.138
H14 C3 H15 106.138 H16 C4 H17 106.119
H18 C5 H19 106.119 H20 C6 H21 106.175
H22 C7 H23 106.175 H24 C8 H25 107.775
H24 C8 H26 107.775 H25 C8 H26 107.606
H27 C9 H28 107.775 H27 C9 H29 107.775
H28 C9 H29 107.606

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