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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/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3606   0.3606 0.0000 0.0000
C2 0.0000 1.2797 -0.4827   -0.4827 0.0000 1.2797
C3 0.0000 -1.2797 -0.4827   -0.4827 0.0000 -1.2797
C4 0.0000 2.5590 0.3609   0.3609 0.0000 2.5590
C5 0.0000 -2.5590 0.3609   0.3609 0.0000 -2.5590
C6 0.0000 3.8401 -0.4803   -0.4803 0.0000 3.8401
C7 0.0000 -3.8401 -0.4803   -0.4803 0.0000 -3.8401
C8 0.0000 5.1125 0.3737   0.3737 0.0000 5.1125
C9 0.0000 -5.1125 0.3737   0.3737 0.0000 -5.1125
H10 0.8813 0.0000 1.0185   1.0185 0.8813 0.0000
H11 -0.8813 0.0000 1.0185   1.0185 -0.8813 0.0000
H12 0.8814 1.2798 -1.1405   -1.1405 0.8814 1.2798
H13 -0.8814 1.2798 -1.1405   -1.1405 -0.8814 1.2798
H14 -0.8814 -1.2798 -1.1405   -1.1405 -0.8814 -1.2798
H15 0.8814 -1.2798 -1.1405   -1.1405 0.8814 -1.2798
H16 0.8812 2.5586 1.0192   1.0192 0.8812 2.5586
H17 -0.8812 2.5586 1.0192   1.0192 -0.8812 2.5586
H18 -0.8812 -2.5586 1.0192   1.0192 -0.8812 -2.5586
H19 0.8812 -2.5586 1.0192   1.0192 0.8812 -2.5586
H20 -0.8807 3.8379 -1.1372   -1.1372 -0.8807 3.8379
H21 0.8807 3.8379 -1.1372   -1.1372 0.8807 3.8379
H22 0.8807 -3.8379 -1.1372   -1.1372 0.8807 -3.8379
H23 -0.8807 -3.8379 -1.1372   -1.1372 -0.8807 -3.8379
H24 0.0000 6.0131 -0.2506   -0.2506 0.0000 6.0131
H25 -0.8863 5.1476 1.0187   1.0187 -0.8863 5.1476
H26 0.8863 5.1476 1.0187   1.0187 0.8863 5.1476
H27 0.0000 -6.0131 -0.2506   -0.2506 0.0000 -6.0131
H28 0.8863 -5.1476 1.0187   1.0187 0.8863 -5.1476
H29 -0.8863 -5.1476 1.0187   1.0187 -0.8863 -5.1476
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 1.5326 1.5326 2.5590 2.5590 3.9311 3.9311 5.1126 5.1126 1.0998 1.0998 2.1605 2.1605 2.1605 2.1605 2.7851 2.7851 2.7851 2.7851 4.2129 4.2129 4.2129 4.2129 6.0440 5.2646 5.2646 6.0440 5.2646 5.2646
C2 1.5326 2.5595 1.5324 3.9304 2.5604 5.1199 3.9273 6.4494 2.1606 2.1606 1.0998 1.0998 2.7858 2.7858 2.1605 2.1605 4.2149 4.2149 2.7835 2.7835 5.2340 5.2340 4.7390 4.2426 4.2426 7.2965 6.6596 6.6596
C3 1.5326 2.5595 3.9304 1.5324 5.1199 2.5604 6.4494 3.9273 2.1606 2.1606 2.7858 2.7858 1.0998 1.0998 4.2149 4.2149 2.1605 2.1605 5.2340 5.2340 2.7835 2.7835 7.2965 6.6596 6.6596 4.7390 4.2426 4.2426
C4 2.5590 1.5324 3.9304 5.1181 1.5326 6.4542 2.5535 7.6716 2.7853 2.7853 2.1605 2.1605 4.2151 4.2151 1.0999 1.0999 5.2346 5.2346 2.1576 2.1576 6.6288 6.6288 3.5077 2.8140 2.8140 8.5939 7.7852 7.7852
C5 2.5590 3.9304 1.5324 5.1181 6.4542 1.5326 7.6716 2.5535 2.7853 2.7853 4.2151 4.2151 2.1605 2.1605 5.2346 5.2346 1.0999 1.0999 6.6288 6.6288 2.1576 2.1576 8.5939 7.7852 7.7852 3.5077 2.8140 2.8140
C6 3.9311 2.5604 5.1199 1.5326 6.4542 7.6803 1.5324 8.9933 4.2154 4.2154 2.7872 2.7872 5.2370 5.2370 2.1604 2.1604 6.6310 6.6310 1.0987 1.0987 7.7563 7.7563 2.1850 2.1775 2.1775 9.8559 9.1549 9.1549
C7 3.9311 5.1199 2.5604 6.4542 1.5326 7.6803 8.9933 1.5324 4.2154 4.2154 5.2370 5.2370 2.7872 2.7872 6.6310 6.6310 2.1604 2.1604 7.7563 7.7563 1.0987 1.0987 9.8559 9.1549 9.1549 2.1850 2.1775 2.1775
C8 5.1126 3.9273 6.4494 2.5535 7.6716 1.5324 8.9933 10.2251 5.2279 5.2279 4.2143 4.2143 6.6281 6.6281 2.7777 2.7777 7.7486 7.7486 2.1641 2.1641 9.1197 9.1197 1.0958 1.0966 1.0966 11.1431 10.3185 10.3185
C9 5.1126 6.4494 3.9273 7.6716 2.5535 8.9933 1.5324 10.2251 5.2279 5.2279 6.6281 6.6281 4.2143 4.2143 7.7486 7.7486 2.7777 2.7777 9.1197 9.1197 2.1641 2.1641 11.1431 10.3185 10.3185 1.0958 1.0966 1.0966
H10 1.0998 2.1606 2.1606 2.7853 2.7853 4.2154 4.2154 5.2279 5.2279 1.7627 2.5098 3.0670 3.0670 2.5098 2.5586 3.1070 3.1070 2.5586 4.7415 4.4019 4.4019 4.7415 6.2084 5.4426 5.1476 6.2084 5.1476 5.4426
H11 1.0998 2.1606 2.1606 2.7853 2.7853 4.2154 4.2154 5.2279 5.2279 1.7627 3.0670 2.5098 2.5098 3.0670 3.1070 2.5586 2.5586 3.1070 4.4019 4.7415 4.7415 4.4019 6.2084 5.1476 5.4426 6.2084 5.4426 5.1476
H12 2.1605 1.0998 2.7858 2.1605 4.2151 2.7872 5.2370 4.2143 6.6281 2.5098 3.0670 1.7628 3.1078 2.5595 2.5099 3.0670 4.7439 4.4043 3.1063 2.5581 5.1176 5.4125 4.8962 4.7693 4.4297 7.3996 6.7803 7.0069
H13 2.1605 1.0998 2.7858 2.1605 4.2151 2.7872 5.2370 4.2143 6.6281 3.0670 2.5098 1.7628 2.5595 3.1078 3.0670 2.5099 4.4043 4.7439 2.5581 3.1063 5.4125 5.1176 4.8962 4.4297 4.7693 7.3996 7.0069 6.7803
H14 2.1605 2.7858 1.0998 4.2151 2.1605 5.2370 2.7872 6.6281 4.2143 3.0670 2.5098 3.1078 2.5595 1.7628 4.7439 4.4043 2.5099 3.0670 5.1176 5.4125 3.1063 2.5581 7.3996 6.7803 7.0069 4.8962 4.7693 4.4297
H15 2.1605 2.7858 1.0998 4.2151 2.1605 5.2370 2.7872 6.6281 4.2143 2.5098 3.0670 2.5595 3.1078 1.7628 4.4043 4.7439 3.0670 2.5099 5.4125 5.1176 2.5581 3.1063 7.3996 7.0069 6.7803 4.8962 4.4297 4.7693
H16 2.7851 2.1605 4.2149 1.0999 5.2346 2.1604 6.6310 2.7777 7.7486 2.5586 3.1070 2.5099 3.0670 4.7439 4.4043 1.7624 5.4123 5.1173 3.0644 2.5073 6.7502 6.9764 3.7844 3.1347 2.5889 8.7099 7.7062 7.9063
H17 2.7851 2.1605 4.2149 1.0999 5.2346 2.1604 6.6310 2.7777 7.7486 3.1070 2.5586 3.0670 2.5099 4.4043 4.7439 1.7624 5.1173 5.4123 2.5073 3.0644 6.9764 6.7502 3.7844 2.5889 3.1347 8.7099 7.9063 7.7062
H18 2.7851 4.2149 2.1605 5.2346 1.0999 6.6310 2.1604 7.7486 2.7777 3.1070 2.5586 4.7439 4.4043 2.5099 3.0670 5.4123 5.1173 1.7624 6.7502 6.9764 3.0644 2.5073 8.7099 7.7062 7.9063 3.7844 3.1347 2.5889
H19 2.7851 4.2149 2.1605 5.2346 1.0999 6.6310 2.1604 7.7486 2.7777 2.5586 3.1070 4.4043 4.7439 3.0670 2.5099 5.1173 5.4123 1.7624 6.9764 6.7502 2.5073 3.0644 8.7099 7.9063 7.7062 3.7844 2.5889 3.1347
H20 4.2129 2.7835 5.2340 2.1576 6.6288 1.0987 7.7563 2.1641 9.1197 4.7415 4.4019 3.1063 2.5581 5.1176 5.4125 3.0644 2.5073 6.7502 6.9764 1.7613 7.8753 7.6758 2.5086 2.5225 3.0798 9.9299 9.4079 9.2405
H21 4.2129 2.7835 5.2340 2.1576 6.6288 1.0987 7.7563 2.1641 9.1197 4.4019 4.7415 2.5581 3.1063 5.4125 5.1176 2.5073 3.0644 6.9764 6.7502 1.7613 7.6758 7.8753 2.5086 3.0798 2.5225 9.9299 9.2405 9.4079
H22 4.2129 5.2340 2.7835 6.6288 2.1576 7.7563 1.0987 9.1197 2.1641 4.4019 4.7415 5.1176 5.4125 3.1063 2.5581 6.7502 6.9764 3.0644 2.5073 7.8753 7.6758 1.7613 9.9299 9.4079 9.2405 2.5086 2.5225 3.0798
H23 4.2129 5.2340 2.7835 6.6288 2.1576 7.7563 1.0987 9.1197 2.1641 4.7415 4.4019 5.4125 5.1176 2.5581 3.1063 6.9764 6.7502 2.5073 3.0644 7.6758 7.8753 1.7613 9.9299 9.2405 9.4079 2.5086 3.0798 2.5225
H24 6.0440 4.7390 7.2965 3.5077 8.5939 2.1850 9.8559 1.0958 11.1431 6.2084 6.2084 4.8962 4.8962 7.3996 7.3996 3.7844 3.7844 8.7099 8.7099 2.5086 2.5086 9.9299 9.9299 1.7736 1.7736 12.0261 11.2675 11.2675
H25 5.2646 4.2426 6.6596 2.8140 7.7852 2.1775 9.1549 1.0966 10.3185 5.4426 5.1476 4.7693 4.4297 6.7803 7.0069 3.1347 2.5889 7.7062 7.9063 2.5225 3.0798 9.4079 9.2405 1.7736 1.7725 11.2675 10.4466 10.2951
H26 5.2646 4.2426 6.6596 2.8140 7.7852 2.1775 9.1549 1.0966 10.3185 5.1476 5.4426 4.4297 4.7693 7.0069 6.7803 2.5889 3.1347 7.9063 7.7062 3.0798 2.5225 9.2405 9.4079 1.7736 1.7725 11.2675 10.2951 10.4466
H27 6.0440 7.2965 4.7390 8.5939 3.5077 9.8559 2.1850 11.1431 1.0958 6.2084 6.2084 7.3996 7.3996 4.8962 4.8962 8.7099 8.7099 3.7844 3.7844 9.9299 9.9299 2.5086 2.5086 12.0261 11.2675 11.2675 1.7736 1.7736
H28 5.2646 6.6596 4.2426 7.7852 2.8140 9.1549 2.1775 10.3185 1.0966 5.1476 5.4426 6.7803 7.0069 4.7693 4.4297 7.7062 7.9063 3.1347 2.5889 9.4079 9.2405 2.5225 3.0798 11.2675 10.4466 10.2951 1.7736 1.7725
H29 5.2646 6.6596 4.2426 7.7852 2.8140 9.1549 2.1775 10.3185 1.0966 5.4426 5.1476 7.0069 6.7803 4.4297 4.7693 7.9063 7.7062 2.5889 3.1347 9.2405 9.4079 3.0798 2.5225 11.2675 10.2951 10.4466 1.7736 1.7725
Maximum atom distance is 12.0261Å 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 113.218 C1 C3 C5 113.218
C2 C1 C3 113.237 C2 C4 C6 113.310
C3 C5 C7 113.310 C4 C6 C8 112.842
C5 C7 C9 112.842
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 109.214 C1 C2 H13 109.214
C1 C3 H14 109.214 C1 C3 H15 109.214
C2 C1 H10 109.217 C2 C1 H11 109.217
C2 C4 H16 109.217 C2 C4 H17 109.217
C3 C1 H10 109.217 C3 C1 H11 109.217
C3 C5 H18 109.217 C3 C5 H19 109.217
C4 C2 H12 109.224 C4 C2 H13 109.224
C4 C6 H20 109.054 C4 C6 H21 109.054
C5 C3 H14 109.224 C5 C3 H15 109.224
C5 C7 H22 109.054 C5 C7 H23 109.054
C6 C4 H16 109.194 C6 C4 H17 109.194
C6 C8 H24 111.396 C6 C8 H25 110.748
C6 C8 H26 110.748 C7 C5 H14 96.519
C7 C5 H15 96.519 C7 C9 H27 111.396
C7 C9 H28 110.748 C7 C9 H29 110.748
C8 C6 H20 109.568 C8 C6 H21 109.568
C9 C7 H22 109.568 C9 C7 H23 109.568
H10 C1 H11 106.516 H12 C2 H13 106.529
H14 C3 H15 106.529 H16 C4 H17 106.481
H18 C5 H19 106.481 H20 C6 H21 106.556
H22 C7 H23 106.556 H24 C8 H25 107.990
H24 C8 H26 107.990 H25 C8 H26 107.833
H27 C9 H28 107.990 H27 C9 H29 107.990
H28 C9 H29 107.833

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