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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

PBEPBEultrafine/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3594   0.3594 0.0000 0.0000
C2 0.0000 1.2816 -0.4776   -0.4776 0.0000 1.2816
C3 0.0000 -1.2816 -0.4776   -0.4776 0.0000 -1.2816
C4 0.0000 2.5632 0.3590   0.3590 0.0000 2.5632
C5 0.0000 -2.5632 0.3590   0.3590 0.0000 -2.5632
C6 0.0000 3.8453 -0.4773   -0.4773 0.0000 3.8453
C7 0.0000 -3.8453 -0.4773   -0.4773 0.0000 -3.8453
C8 0.0000 5.1191 0.3689   0.3689 0.0000 5.1191
C9 0.0000 -5.1191 0.3689   0.3689 0.0000 -5.1191
H10 0.8808 0.0000 1.0250   1.0250 0.8808 0.0000
H11 -0.8808 0.0000 1.0250   1.0250 -0.8808 0.0000
H12 0.8809 1.2815 -1.1432   -1.1432 0.8809 1.2815
H13 -0.8809 1.2815 -1.1432   -1.1432 -0.8809 1.2815
H14 -0.8809 -1.2815 -1.1432   -1.1432 -0.8809 -1.2815
H15 0.8809 -1.2815 -1.1432   -1.1432 0.8809 -1.2815
H16 0.8808 2.5644 1.0249   1.0249 0.8808 2.5644
H17 -0.8808 2.5644 1.0249   1.0249 -0.8808 2.5644
H18 -0.8808 -2.5644 1.0249   1.0249 -0.8808 -2.5644
H19 0.8808 -2.5644 1.0249   1.0249 0.8808 -2.5644
H20 -0.8802 3.8434 -1.1420   -1.1420 -0.8802 3.8434
H21 0.8802 3.8434 -1.1420   -1.1420 0.8802 3.8434
H22 0.8802 -3.8434 -1.1420   -1.1420 0.8802 -3.8434
H23 -0.8802 -3.8434 -1.1420   -1.1420 -0.8802 -3.8434
H24 0.0000 6.0223 -0.2574   -0.2574 0.0000 6.0223
H25 -0.8868 5.1641 1.0187   1.0187 -0.8868 5.1641
H26 0.8868 5.1641 1.0187   1.0187 0.8868 5.1641
H27 0.0000 -6.0223 -0.2574   -0.2574 0.0000 -6.0223
H28 0.8868 -5.1641 1.0187   1.0187 0.8868 -5.1641
H29 -0.8868 -5.1641 1.0187   1.0187 -0.8868 -5.1641
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 1.5306 1.5306 2.5632 2.5632 3.9353 3.9353 5.1191 5.1191 1.1041 1.1041 2.1624 2.1624 2.1624 2.1624 2.7919 2.7919 2.7919 2.7919 4.2191 4.2191 4.2191 4.2191 6.0538 5.2810 5.2810 6.0538 5.2810 5.2810
C2 1.5306 2.5632 1.5305 3.9347 2.5637 5.1269 3.9297 6.4564 2.1624 2.1624 1.1041 1.1041 2.7908 2.7908 2.1630 2.1630 4.2219 4.2219 2.7892 2.7892 5.2423 5.2423 4.7459 4.2543 4.2543 7.3072 6.6763 6.6763
C3 1.5306 2.5632 3.9347 1.5305 5.1269 2.5637 6.4564 3.9297 2.1624 2.1624 2.7908 2.7908 1.1041 1.1041 4.2219 4.2219 2.1630 2.1630 5.2423 5.2423 2.7892 2.7892 7.3072 6.6763 6.6763 4.7459 4.2543 4.2543
C4 2.5632 1.5305 3.9347 5.1264 1.5308 6.4629 2.5559 7.6823 2.7910 2.7910 2.1622 2.1622 4.2207 4.2207 1.1042 1.1042 5.2451 5.2451 2.1603 2.1603 6.6387 6.6387 3.5136 2.8261 2.8261 8.6076 7.8060 7.8060
C5 2.5632 3.9347 1.5305 5.1264 6.4629 1.5308 7.6823 2.5559 2.7910 2.7910 4.2207 4.2207 2.1622 2.1622 5.2451 5.2451 1.1042 1.1042 6.6387 6.6387 2.1603 2.1603 8.6076 7.8060 7.8060 3.5136 2.8261 2.8261
C6 3.9353 2.5637 5.1269 1.5308 6.4629 7.6907 1.5292 9.0043 4.2213 4.2213 2.7915 2.7915 5.2444 5.2444 2.1618 2.1618 6.6421 6.6421 1.1030 1.1030 7.7675 7.7675 2.1881 2.1826 2.1826 9.8701 9.1758 9.1758
C7 3.9353 5.1269 2.5637 6.4629 1.5308 7.6907 9.0043 1.5292 4.2213 4.2213 5.2444 5.2444 2.7915 2.7915 6.6421 6.6421 2.1618 2.1618 7.7675 7.7675 1.1030 1.1030 9.8701 9.1758 9.1758 2.1881 2.1826 2.1826
C8 5.1191 3.9297 6.4564 2.5559 7.6823 1.5292 9.0043 10.2382 5.2356 5.2356 4.2177 4.2177 6.6355 6.6355 2.7808 2.7808 7.7616 7.7616 2.1645 2.1645 9.1315 9.1315 1.0991 1.1003 1.1003 11.1590 10.3418 10.3418
C9 5.1191 6.4564 3.9297 7.6823 2.5559 9.0043 1.5292 10.2382 5.2356 5.2356 6.6355 6.6355 4.2177 4.2177 7.7616 7.7616 2.7808 2.7808 9.1315 9.1315 2.1645 2.1645 11.1590 10.3418 10.3418 1.0991 1.1003 1.1003
H10 1.1041 2.1624 2.1624 2.7910 2.7910 4.2213 4.2213 5.2356 5.2356 1.7617 2.5187 3.0736 3.0736 2.5187 2.5644 3.1112 3.1112 2.5644 4.7507 4.4123 4.4123 4.7507 6.2200 5.4583 5.1641 6.2200 5.1641 5.4583
H11 1.1041 2.1624 2.1624 2.7910 2.7910 4.2213 4.2213 5.2356 5.2356 1.7617 3.0736 2.5187 2.5187 3.0736 3.1112 2.5644 2.5644 3.1112 4.4123 4.7507 4.7507 4.4123 6.2200 5.1641 5.4583 6.2200 5.4583 5.1641
H12 2.1624 1.1041 2.7908 2.1622 4.2207 2.7915 5.2444 4.2177 6.6355 2.5187 3.0736 1.7617 3.1101 2.5631 2.5192 3.0741 4.7535 4.4150 3.1088 2.5619 5.1250 5.4191 4.9026 4.7826 4.4439 7.4099 6.7986 7.0246
H13 2.1624 1.1041 2.7908 2.1622 4.2207 2.7915 5.2444 4.2177 6.6355 3.0736 2.5187 1.7617 2.5631 3.1101 3.0741 2.5192 4.4150 4.7535 2.5619 3.1088 5.4191 5.1250 4.9026 4.4439 4.7826 7.4099 7.0246 6.7986
H14 2.1624 2.7908 1.1041 4.2207 2.1622 5.2444 2.7915 6.6355 4.2177 3.0736 2.5187 3.1101 2.5631 1.7617 4.7535 4.4150 2.5192 3.0741 5.1250 5.4191 3.1088 2.5619 7.4099 6.7986 7.0246 4.9026 4.7826 4.4439
H15 2.1624 2.7908 1.1041 4.2207 2.1622 5.2444 2.7915 6.6355 4.2177 2.5187 3.0736 2.5631 3.1101 1.7617 4.4150 4.7535 3.0741 2.5192 5.4191 5.1250 2.5619 3.1088 7.4099 7.0246 6.7986 4.9026 4.4439 4.7826
H16 2.7919 2.1630 4.2219 1.1042 5.2451 2.1618 6.6421 2.7808 7.7616 2.5644 3.1112 2.5192 3.0741 4.7535 4.4150 1.7616 5.4229 5.1288 3.0713 2.5162 6.7643 6.9898 3.7918 3.1437 2.5998 8.7265 7.7285 7.9281
H17 2.7919 2.1630 4.2219 1.1042 5.2451 2.1618 6.6421 2.7808 7.7616 3.1112 2.5644 3.0741 2.5192 4.4150 4.7535 1.7616 5.1288 5.4229 2.5162 3.0713 6.9898 6.7643 3.7918 2.5998 3.1437 8.7265 7.9281 7.7285
H18 2.7919 4.2219 2.1630 5.2451 1.1042 6.6421 2.1618 7.7616 2.7808 3.1112 2.5644 4.7535 4.4150 2.5192 3.0741 5.4229 5.1288 1.7616 6.7643 6.9898 3.0713 2.5162 8.7265 7.7285 7.9281 3.7918 3.1437 2.5998
H19 2.7919 4.2219 2.1630 5.2451 1.1042 6.6421 2.1618 7.7616 2.7808 2.5644 3.1112 4.4150 4.7535 3.0741 2.5192 5.1288 5.4229 1.7616 6.9898 6.7643 2.5162 3.0713 8.7265 7.9281 7.7285 3.7918 2.5998 3.1437
H20 4.2191 2.7892 5.2423 2.1603 6.6387 1.1030 7.7675 2.1645 9.1315 4.7507 4.4123 3.1088 2.5619 5.1250 5.4191 3.0713 2.5162 6.7643 6.9898 1.7604 7.8859 7.6869 2.5110 2.5324 3.0879 9.9444 9.4301 9.2631
H21 4.2191 2.7892 5.2423 2.1603 6.6387 1.1030 7.7675 2.1645 9.1315 4.4123 4.7507 2.5619 3.1088 5.4191 5.1250 2.5162 3.0713 6.9898 6.7643 1.7604 7.6869 7.8859 2.5110 3.0879 2.5324 9.9444 9.2631 9.4301
H22 4.2191 5.2423 2.7892 6.6387 2.1603 7.7675 1.1030 9.1315 2.1645 4.4123 4.7507 5.1250 5.4191 3.1088 2.5619 6.7643 6.9898 3.0713 2.5162 7.8859 7.6869 1.7604 9.9444 9.4301 9.2631 2.5110 2.5324 3.0879
H23 4.2191 5.2423 2.7892 6.6387 2.1603 7.7675 1.1030 9.1315 2.1645 4.7507 4.4123 5.4191 5.1250 2.5619 3.1088 6.9898 6.7643 2.5162 3.0713 7.6869 7.8859 1.7604 9.9444 9.2631 9.4301 2.5110 3.0879 2.5324
H24 6.0538 4.7459 7.3072 3.5136 8.6076 2.1881 9.8701 1.0991 11.1590 6.2200 6.2200 4.9026 4.9026 7.4099 7.4099 3.7918 3.7918 8.7265 8.7265 2.5110 2.5110 9.9444 9.9444 1.7752 1.7752 12.0447 11.2939 11.2939
H25 5.2810 4.2543 6.6763 2.8261 7.8060 2.1826 9.1758 1.1003 10.3418 5.4583 5.1641 4.7826 4.4439 6.7986 7.0246 3.1437 2.5998 7.7285 7.9281 2.5324 3.0879 9.4301 9.2631 1.7752 1.7736 11.2939 10.4794 10.3283
H26 5.2810 4.2543 6.6763 2.8261 7.8060 2.1826 9.1758 1.1003 10.3418 5.1641 5.4583 4.4439 4.7826 7.0246 6.7986 2.5998 3.1437 7.9281 7.7285 3.0879 2.5324 9.2631 9.4301 1.7752 1.7736 11.2939 10.3283 10.4794
H27 6.0538 7.3072 4.7459 8.6076 3.5136 9.8701 2.1881 11.1590 1.0991 6.2200 6.2200 7.4099 7.4099 4.9026 4.9026 8.7265 8.7265 3.7918 3.7918 9.9444 9.9444 2.5110 2.5110 12.0447 11.2939 11.2939 1.7752 1.7752
H28 5.2810 6.6763 4.2543 7.8060 2.8261 9.1758 2.1826 10.3418 1.1003 5.1641 5.4583 6.7986 7.0246 4.7826 4.4439 7.7285 7.9281 3.1437 2.5998 9.4301 9.2631 2.5324 3.0879 11.2939 10.4794 10.3283 1.7752 1.7736
H29 5.2810 6.6763 4.2543 7.8060 2.8261 9.1758 2.1826 10.3418 1.1003 5.4583 5.1641 7.0246 6.7986 4.4439 4.7826 7.9281 7.7285 2.5998 3.1437 9.2631 9.4301 3.0879 2.5324 11.2939 10.3283 10.4794 1.7752 1.7736
Maximum atom distance is 12.0447Å 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 113.722 C1 C3 C5 113.722
C2 C1 C3 113.708 C2 C4 C6 113.752
C3 C5 C7 113.752 C4 C6 C8 113.287
C5 C7 C9 113.287
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 109.246 C1 C2 H13 109.246
C1 C3 H14 109.246 C1 C3 H15 109.246
C2 C1 H10 109.248 C2 C1 H11 109.248
C2 C4 H16 109.301 C2 C4 H17 109.301
C3 C1 H10 109.248 C3 C1 H11 109.248
C3 C5 H18 109.301 C3 C5 H19 109.301
C4 C2 H12 109.242 C4 C2 H13 109.242
C4 C6 H20 109.134 C4 C6 H21 109.134
C5 C3 H14 109.242 C5 C3 H15 109.242
C5 C7 H22 109.134 C5 C7 H23 109.134
C6 C4 H16 109.182 C6 C4 H17 109.182
C6 C8 H24 111.668 C6 C8 H25 111.157
C6 C8 H26 111.157 C7 C5 H14 96.715
C7 C5 H15 96.715 C7 C9 H27 111.668
C7 C9 H28 111.157 C7 C9 H29 111.157
C8 C6 H20 109.566 C8 C6 H21 109.566
C9 C7 H22 109.566 C9 C7 H23 109.566
H10 C1 H11 105.840 H12 C2 H13 105.844
H14 C3 H15 105.844 H16 C4 H17 105.818
H18 C5 H19 105.818 H20 C6 H21 105.886
H22 C7 H23 105.886 H24 C8 H25 107.629
H24 C8 H26 107.629 H25 C8 H26 107.399
H27 C9 H28 107.629 H27 C9 H29 107.629
H28 C9 H29 107.399

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