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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

MP2/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3595   0.3595 0.0000 0.0000
C2 0.0000 1.2731 -0.4824   -0.4824 0.0000 1.2731
C3 0.0000 -1.2731 -0.4824   -0.4824 0.0000 -1.2731
C4 0.0000 2.5457 0.3598   0.3598 0.0000 2.5457
C5 0.0000 -2.5457 0.3598   0.3598 0.0000 -2.5457
C6 0.0000 3.8195 -0.4808   -0.4808 0.0000 3.8195
C7 0.0000 -3.8195 -0.4808   -0.4808 0.0000 -3.8195
C8 0.0000 5.0836 0.3746   0.3746 0.0000 5.0836
C9 0.0000 -5.0836 0.3746   0.3746 0.0000 -5.0836
H10 0.8769 0.0000 1.0168   1.0168 0.8769 0.0000
H11 -0.8769 0.0000 1.0168   1.0168 -0.8769 0.0000
H12 0.8769 1.2730 -1.1397   -1.1397 0.8769 1.2730
H13 -0.8769 1.2730 -1.1397   -1.1397 -0.8769 1.2730
H14 -0.8769 -1.2730 -1.1397   -1.1397 -0.8769 -1.2730
H15 0.8769 -1.2730 -1.1397   -1.1397 0.8769 -1.2730
H16 0.8767 2.5459 1.0174   1.0174 0.8767 2.5459
H17 -0.8767 2.5459 1.0174   1.0174 -0.8767 2.5459
H18 -0.8767 -2.5459 1.0174   1.0174 -0.8767 -2.5459
H19 0.8767 -2.5459 1.0174   1.0174 0.8767 -2.5459
H20 -0.8761 3.8178 -1.1370   -1.1370 -0.8761 3.8178
H21 0.8761 3.8178 -1.1370   -1.1370 0.8761 3.8178
H22 0.8761 -3.8178 -1.1370   -1.1370 0.8761 -3.8178
H23 -0.8761 -3.8178 -1.1370   -1.1370 -0.8761 -3.8178
H24 0.0000 5.9854 -0.2399   -0.2399 0.0000 5.9854
H25 -0.8813 5.1175 1.0184   1.0184 -0.8813 5.1175
H26 0.8813 5.1175 1.0184   1.0184 0.8813 5.1175
H27 0.0000 -5.9854 -0.2399   -0.2399 0.0000 -5.9854
H28 0.8813 -5.1175 1.0184   1.0184 0.8813 -5.1175
H29 -0.8813 -5.1175 1.0184   1.0184 -0.8813 -5.1175
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 1.5263 1.5263 2.5457 2.5457 3.9109 3.9109 5.0836 5.0836 1.0958 1.0958 2.1534 2.1534 2.1534 2.1534 2.7718 2.7718 2.7718 2.7718 4.1932 4.1932 4.1932 4.1932 6.0153 5.2344 5.2344 6.0153 5.2344 5.2344
C2 1.5263 2.5461 1.5261 3.9105 2.5464 5.0926 3.9057 6.4142 2.1534 2.1534 1.0958 1.0958 2.7719 2.7719 2.1536 2.1536 4.1955 4.1955 2.7698 2.7698 5.2070 5.2070 4.7185 4.2200 4.2200 7.2625 6.6233 6.6233
C3 1.5263 2.5461 3.9105 1.5261 5.0926 2.5464 6.4142 3.9057 2.1534 2.1534 2.7719 2.7719 1.0958 1.0958 4.1955 4.1955 2.1536 2.1536 5.2070 5.2070 2.7698 2.7698 7.2625 6.6233 6.6233 4.7185 4.2200 4.2200
C4 2.5457 1.5261 3.9105 5.0914 1.5262 6.4205 2.5379 7.6293 2.7715 2.7715 2.1534 2.1534 4.1952 4.1952 1.0959 1.0959 5.2082 5.2082 2.1508 2.1508 6.5956 6.5956 3.4916 2.7972 2.7972 8.5521 7.7417 7.7417
C5 2.5457 3.9105 1.5261 5.0914 6.4205 1.5262 7.6293 2.5379 2.7715 2.7715 4.1952 4.1952 2.1534 2.1534 5.2082 5.2082 1.0959 1.0959 6.5956 6.5956 2.1508 2.1508 8.5521 7.7417 7.7417 3.4916 2.7972 2.7972
C6 3.9109 2.5464 5.0926 1.5262 6.4205 7.6390 1.5263 8.9441 4.1953 4.1953 2.7727 2.7727 5.2093 5.2093 2.1530 2.1530 6.5978 6.5978 1.0946 1.0946 7.7154 7.7154 2.1792 2.1700 2.1700 9.8078 9.1046 9.1046
C7 3.9109 5.0926 2.5464 6.4205 1.5262 7.6390 8.9441 1.5263 4.1953 4.1953 5.2093 5.2093 2.7727 2.7727 6.5978 6.5978 2.1530 2.1530 7.7154 7.7154 1.0946 1.0946 9.8078 9.1046 9.1046 2.1792 2.1700 2.1700
C8 5.0836 3.9057 6.4142 2.5379 7.6293 1.5263 8.9441 10.1672 5.1985 5.1985 4.1931 4.1931 6.5930 6.5930 2.7608 2.7608 7.7065 7.7065 2.1574 2.1574 9.0712 9.0712 1.0912 1.0920 1.0920 11.0860 10.2593 10.2593
C9 5.0836 6.4142 3.9057 7.6293 2.5379 8.9441 1.5263 10.1672 5.1985 5.1985 6.5930 6.5930 4.1931 4.1931 7.7065 7.7065 2.7608 2.7608 9.0712 9.0712 2.1574 2.1574 11.0860 10.2593 10.2593 1.0912 1.0920 1.0920
H10 1.0958 2.1534 2.1534 2.7715 2.7715 4.1953 4.1953 5.1985 5.1985 1.7537 2.5041 3.0572 3.0572 2.5041 2.5459 3.0914 3.0914 2.5459 4.7209 4.3834 4.3834 4.7209 6.1784 5.4111 5.1175 6.1784 5.1175 5.4111
H11 1.0958 2.1534 2.1534 2.7715 2.7715 4.1953 4.1953 5.1985 5.1985 1.7537 3.0572 2.5041 2.5041 3.0572 3.0914 2.5459 2.5459 3.0914 4.3834 4.7209 4.7209 4.3834 6.1784 5.1175 5.4111 6.1784 5.4111 5.1175
H12 2.1534 1.0958 2.7719 2.1534 4.1952 2.7727 5.2093 4.1931 6.5930 2.5041 3.0572 1.7537 3.0916 2.5460 2.5046 3.0575 4.7235 4.3860 3.0901 2.5448 5.0908 5.3842 4.8770 4.7464 4.4087 7.3663 6.7450 6.9704
H13 2.1534 1.0958 2.7719 2.1534 4.1952 2.7727 5.2093 4.1931 6.5930 3.0572 2.5041 1.7537 2.5460 3.0916 3.0575 2.5046 4.3860 4.7235 2.5448 3.0901 5.3842 5.0908 4.8770 4.4087 4.7464 7.3663 6.9704 6.7450
H14 2.1534 2.7719 1.0958 4.1952 2.1534 5.2093 2.7727 6.5930 4.1931 3.0572 2.5041 3.0916 2.5460 1.7537 4.7235 4.3860 2.5046 3.0575 5.0908 5.3842 3.0901 2.5448 7.3663 6.7450 6.9704 4.8770 4.7464 4.4087
H15 2.1534 2.7719 1.0958 4.1952 2.1534 5.2093 2.7727 6.5930 4.1931 2.5041 3.0572 2.5460 3.0916 1.7537 4.3860 4.7235 3.0575 2.5046 5.3842 5.0908 2.5448 3.0901 7.3663 6.9704 6.7450 4.8770 4.4087 4.7464
H16 2.7718 2.1536 4.1955 1.0959 5.2082 2.1530 6.5978 2.7608 7.7065 2.5459 3.0914 2.5046 3.0575 4.7235 4.3860 1.7534 5.3852 5.0918 3.0547 2.5018 6.7185 6.9434 3.7656 3.1151 2.5716 8.6678 7.6633 7.8624
H17 2.7718 2.1536 4.1955 1.0959 5.2082 2.1530 6.5978 2.7608 7.7065 3.0914 2.5459 3.0575 2.5046 4.3860 4.7235 1.7534 5.0918 5.3852 2.5018 3.0547 6.9434 6.7185 3.7656 2.5716 3.1151 8.6678 7.8624 7.6633
H18 2.7718 4.1955 2.1536 5.2082 1.0959 6.5978 2.1530 7.7065 2.7608 3.0914 2.5459 4.7235 4.3860 2.5046 3.0575 5.3852 5.0918 1.7534 6.7185 6.9434 3.0547 2.5018 8.6678 7.6633 7.8624 3.7656 3.1151 2.5716
H19 2.7718 4.1955 2.1536 5.2082 1.0959 6.5978 2.1530 7.7065 2.7608 2.5459 3.0914 4.3860 4.7235 3.0575 2.5046 5.0918 5.3852 1.7534 6.9434 6.7185 2.5018 3.0547 8.6678 7.8624 7.6633 3.7656 2.5716 3.1151
H20 4.1932 2.7698 5.2070 2.1508 6.5956 1.0946 7.7154 2.1574 9.0712 4.7209 4.3834 3.0901 2.5448 5.0908 5.3842 3.0547 2.5018 6.7185 6.9434 1.7522 7.8341 7.6356 2.5041 2.5169 3.0697 9.8830 9.3581 9.1916
H21 4.1932 2.7698 5.2070 2.1508 6.5956 1.0946 7.7154 2.1574 9.0712 4.3834 4.7209 2.5448 3.0901 5.3842 5.0908 2.5018 3.0547 6.9434 6.7185 1.7522 7.6356 7.8341 2.5041 3.0697 2.5169 9.8830 9.1916 9.3581
H22 4.1932 5.2070 2.7698 6.5956 2.1508 7.7154 1.0946 9.0712 2.1574 4.3834 4.7209 5.0908 5.3842 3.0901 2.5448 6.7185 6.9434 3.0547 2.5018 7.8341 7.6356 1.7522 9.8830 9.3581 9.1916 2.5041 2.5169 3.0697
H23 4.1932 5.2070 2.7698 6.5956 2.1508 7.7154 1.0946 9.0712 2.1574 4.7209 4.3834 5.3842 5.0908 2.5448 3.0901 6.9434 6.7185 2.5018 3.0547 7.6356 7.8341 1.7522 9.8830 9.1916 9.3581 2.5041 3.0697 2.5169
H24 6.0153 4.7185 7.2625 3.4916 8.5521 2.1792 9.8078 1.0912 11.0860 6.1784 6.1784 4.8770 4.8770 7.3663 7.3663 3.7656 3.7656 8.6678 8.6678 2.5041 2.5041 9.8830 9.8830 1.7645 1.7645 11.9707 11.2086 11.2086
H25 5.2344 4.2200 6.6233 2.7972 7.7417 2.1700 9.1046 1.0920 10.2593 5.4111 5.1175 4.7464 4.4087 6.7450 6.9704 3.1151 2.5716 7.6633 7.8624 2.5169 3.0697 9.3581 9.1916 1.7645 1.7627 11.2086 10.3856 10.2349
H26 5.2344 4.2200 6.6233 2.7972 7.7417 2.1700 9.1046 1.0920 10.2593 5.1175 5.4111 4.4087 4.7464 6.9704 6.7450 2.5716 3.1151 7.8624 7.6633 3.0697 2.5169 9.1916 9.3581 1.7645 1.7627 11.2086 10.2349 10.3856
H27 6.0153 7.2625 4.7185 8.5521 3.4916 9.8078 2.1792 11.0860 1.0912 6.1784 6.1784 7.3663 7.3663 4.8770 4.8770 8.6678 8.6678 3.7656 3.7656 9.8830 9.8830 2.5041 2.5041 11.9707 11.2086 11.2086 1.7645 1.7645
H28 5.2344 6.6233 4.2200 7.7417 2.7972 9.1046 2.1700 10.2593 1.0920 5.1175 5.4111 6.7450 6.9704 4.7464 4.4087 7.6633 7.8624 3.1151 2.5716 9.3581 9.1916 2.5169 3.0697 11.2086 10.3856 10.2349 1.7645 1.7627
H29 5.2344 6.6233 4.2200 7.7417 2.7972 9.1046 2.1700 10.2593 1.0920 5.4111 5.1175 6.9704 6.7450 4.4087 4.7464 7.8624 7.6633 2.5716 3.1151 9.1916 9.3581 3.0697 2.5169 11.2086 10.2349 10.3856 1.7645 1.7627
Maximum atom distance is 11.9707Å 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 113.025 C1 C3 C5 113.025
C2 C1 C3 113.041 C2 C4 C6 113.083
C3 C5 C7 113.083 C4 C6 C8 112.493
C5 C7 C9 112.493
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 109.317 C1 C2 H13 109.317
C1 C3 H14 109.317 C1 C3 H15 109.317
C2 C1 H10 109.321 C2 C1 H11 109.321
C2 C4 H16 109.347 C2 C4 H17 109.347
C3 C1 H10 109.321 C3 C1 H11 109.321
C3 C5 H18 109.347 C3 C5 H19 109.347
C4 C2 H12 109.332 C4 C2 H13 109.332
C4 C6 H20 109.202 C4 C6 H21 109.202
C5 C3 H14 109.332 C5 C3 H15 109.332
C5 C7 H22 109.202 C5 C7 H23 109.202
C6 C4 H16 109.291 C6 C4 H17 109.291
C6 C8 H24 111.644 C6 C8 H25 110.862
C6 C8 H26 110.862 C7 C5 H14 96.302
C7 C5 H15 96.302 C7 C9 H27 111.644
C7 C9 H28 110.862 C7 C9 H29 110.862
C8 C6 H20 109.708 C8 C6 H21 109.708
C9 C7 H22 109.708 C9 C7 H23 109.708
H10 C1 H11 106.294 H12 C2 H13 106.296
H14 C3 H15 106.296 H16 C4 H17 106.254
H18 C5 H19 106.254 H20 C6 H21 106.337
H22 C7 H23 106.337 H24 C8 H25 107.840
H24 C8 H26 107.840 H25 C8 H26 107.628
H27 C9 H28 107.840 H27 C9 H29 107.840
H28 C9 H29 107.628

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