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

BLYP/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 0.3620   0.3620 0.0000 0.0000
C2 0.0000 1.2942 -0.4824   -0.4824 0.0000 1.2942
C3 0.0000 -1.2942 -0.4824   -0.4824 0.0000 -1.2942
C4 0.0000 2.5879 0.3625   0.3625 0.0000 2.5879
C5 0.0000 -2.5879 0.3625   0.3625 0.0000 -2.5879
C6 0.0000 3.8831 -0.4802   -0.4802 0.0000 3.8831
C7 0.0000 -3.8831 -0.4802   -0.4802 0.0000 -3.8831
C8 0.0000 5.1695 0.3721   0.3721 0.0000 5.1695
C9 0.0000 -5.1695 0.3721   0.3721 0.0000 -5.1695
H10 0.8820 0.0000 1.0264   1.0264 0.8820 0.0000
H11 -0.8820 0.0000 1.0264   1.0264 -0.8820 0.0000
H12 0.8820 1.2944 -1.1467   -1.1467 0.8820 1.2944
H13 -0.8820 1.2944 -1.1467   -1.1467 -0.8820 1.2944
H14 -0.8820 -1.2944 -1.1467   -1.1467 -0.8820 -1.2944
H15 0.8820 -1.2944 -1.1467   -1.1467 0.8820 -1.2944
H16 0.8820 2.5886 1.0270   1.0270 0.8820 2.5886
H17 -0.8820 2.5886 1.0270   1.0270 -0.8820 2.5886
H18 -0.8820 -2.5886 1.0270   1.0270 -0.8820 -2.5886
H19 0.8820 -2.5886 1.0270   1.0270 0.8820 -2.5886
H20 -0.8814 3.8834 -1.1439   -1.1439 -0.8814 3.8834
H21 0.8814 3.8834 -1.1439   -1.1439 0.8814 3.8834
H22 0.8814 -3.8834 -1.1439   -1.1439 0.8814 -3.8834
H23 -0.8814 -3.8834 -1.1439   -1.1439 -0.8814 -3.8834
H24 0.0000 6.0702 -0.2596   -0.2596 0.0000 6.0702
H25 -0.8880 5.2171 1.0212   1.0212 -0.8880 5.2171
H26 0.8880 5.2171 1.0212   1.0212 0.8880 5.2171
H27 0.0000 -6.0702 -0.2596   -0.2596 0.0000 -6.0702
H28 0.8880 -5.2171 1.0212   1.0212 0.8880 -5.2171
H29 -0.8880 -5.2171 1.0212   1.0212 -0.8880 -5.2171
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 1.5453 1.5453 2.5879 2.5879 3.9734 3.9734 5.1696 5.1696 1.1042 1.1042 2.1748 2.1748 2.1748 2.1748 2.8144 2.8144 2.8144 2.8144 4.2574 4.2574 4.2574 4.2574 6.1019 5.3331 5.3331 6.1019 5.3331 5.3331
C2 1.5453 2.5885 1.5451 3.9730 2.5889 5.1773 3.9684 6.5200 2.1747 2.1747 1.1042 1.1042 2.8143 2.8143 2.1752 2.1752 4.2582 4.2582 2.8139 2.8139 5.2936 5.2936 4.7811 4.2940 4.2940 7.3678 6.7415 6.7415
C3 1.5453 2.5885 3.9730 1.5451 5.1773 2.5889 6.5200 3.9684 2.1747 2.1747 2.8143 2.8143 1.1042 1.1042 4.2582 4.2582 2.1752 2.1752 5.2936 5.2936 2.8139 2.8139 7.3678 6.7415 6.7415 4.7811 4.2940 4.2940
C4 2.5879 1.5451 3.9730 5.1759 1.5452 6.5257 2.5816 7.7575 2.8136 2.8136 2.1746 2.1746 4.2577 4.2577 1.1044 1.1044 5.2930 5.2930 2.1736 2.1736 6.7025 6.7025 3.5374 2.8522 2.8522 8.6804 7.8830 7.8830
C5 2.5879 3.9730 1.5451 5.1759 6.5257 1.5452 7.7575 2.5816 2.8136 2.8136 4.2577 4.2577 2.1746 2.1746 5.2930 5.2930 1.1044 1.1044 6.7025 6.7025 2.1736 2.1736 8.6804 7.8830 7.8830 3.5374 2.8522 2.8522
C6 3.9734 2.5889 5.1773 1.5452 6.5257 7.7662 1.5432 9.0927 4.2575 4.2575 2.8148 2.8148 5.2942 5.2942 2.1738 2.1738 6.7032 6.7032 1.1034 1.1034 7.8444 7.8444 2.1982 2.1961 2.1961 9.9557 9.2659 9.2659
C7 3.9734 5.1773 2.5889 6.5257 1.5452 7.7662 9.0927 1.5432 4.2575 4.2575 5.2942 5.2942 2.8148 2.8148 6.7032 6.7032 2.1738 2.1738 7.8444 7.8444 1.1034 1.1034 9.9557 9.2659 9.2659 2.1982 2.1961 2.1961
C8 5.1696 3.9684 6.5200 2.5816 7.7575 1.5432 9.0927 10.3391 5.2849 5.2849 4.2545 4.2545 6.6983 6.6983 2.8051 2.8051 7.8355 7.8355 2.1747 2.1747 9.2212 9.2212 1.1001 1.1010 1.1010 11.2575 10.4448 10.4448
C9 5.1696 6.5200 3.9684 7.7575 2.5816 9.0927 1.5432 10.3391 5.2849 5.2849 6.6983 6.6983 4.2545 4.2545 7.8355 7.8355 2.8051 2.8051 9.2212 9.2212 2.1747 2.1747 11.2575 10.4448 10.4448 1.1001 1.1010 1.1010
H10 1.1042 2.1747 2.1747 2.8136 2.8136 4.2575 4.2575 5.2849 5.2849 1.7640 2.5294 3.0837 3.0837 2.5294 2.5886 3.1325 3.1325 2.5886 4.7854 4.4487 4.4487 4.7854 6.2673 5.5092 5.2172 6.2673 5.2172 5.5092
H11 1.1042 2.1747 2.1747 2.8136 2.8136 4.2575 4.2575 5.2849 5.2849 1.7640 3.0837 2.5294 2.5294 3.0837 3.1325 2.5886 2.5886 3.1325 4.4487 4.7854 4.7854 4.4487 6.2673 5.2172 5.5092 6.2673 5.5092 5.2172
H12 2.1748 1.1042 2.8143 2.1746 4.2577 2.8148 5.2942 4.2545 6.6983 2.5294 3.0837 1.7641 3.1328 2.5889 2.5298 3.0841 4.7869 4.4500 3.1325 2.5889 5.1778 5.4699 4.9369 4.8188 4.4819 7.4701 6.8630 7.0876
H13 2.1748 1.1042 2.8143 2.1746 4.2577 2.8148 5.2942 4.2545 6.6983 3.0837 2.5294 1.7641 2.5889 3.1328 3.0841 2.5298 4.4500 4.7869 2.5889 3.1325 5.4699 5.1778 4.9369 4.4819 4.8188 7.4701 7.0876 6.8630
H14 2.1748 2.8143 1.1042 4.2577 2.1746 5.2942 2.8148 6.6983 4.2545 3.0837 2.5294 3.1328 2.5889 1.7641 4.7869 4.4500 2.5298 3.0841 5.1778 5.4699 3.1325 2.5889 7.4701 6.8630 7.0876 4.9369 4.8188 4.4819
H15 2.1748 2.8143 1.1042 4.2577 2.1746 5.2942 2.8148 6.6983 4.2545 2.5294 3.0837 2.5889 3.1328 1.7641 4.4500 4.7869 3.0841 2.5298 5.4699 5.1778 2.5889 3.1325 7.4701 7.0876 6.8630 4.9369 4.4819 4.8188
H16 2.8144 2.1752 4.2582 1.1044 5.2930 2.1738 6.7032 2.8051 7.8355 2.5886 3.1325 2.5298 3.0841 4.7869 4.4500 1.7641 5.4695 5.1772 3.0821 2.5278 6.8264 7.0505 3.8151 3.1690 2.6286 8.7982 7.8057 8.0039
H17 2.8144 2.1752 4.2582 1.1044 5.2930 2.1738 6.7032 2.8051 7.8355 3.1325 2.5886 3.0841 2.5298 4.4500 4.7869 1.7641 5.1772 5.4695 2.5278 3.0821 7.0505 6.8264 3.8151 2.6286 3.1690 8.7982 8.0039 7.8057
H18 2.8144 4.2582 2.1752 5.2930 1.1044 6.7032 2.1738 7.8355 2.8051 3.1325 2.5886 4.7869 4.4500 2.5298 3.0841 5.4695 5.1772 1.7641 6.8264 7.0505 3.0821 2.5278 8.7982 7.8057 8.0039 3.8151 3.1690 2.6286
H19 2.8144 4.2582 2.1752 5.2930 1.1044 6.7032 2.1738 7.8355 2.8051 2.5886 3.1325 4.4500 4.7869 3.0841 2.5298 5.1772 5.4695 1.7641 7.0505 6.8264 2.5278 3.0821 8.7982 8.0039 7.8057 3.8151 2.6286 3.1690
H20 4.2574 2.8139 5.2936 2.1736 6.7025 1.1034 7.8444 2.1747 9.2212 4.7854 4.4487 3.1325 2.5889 5.1778 5.4699 3.0821 2.5278 6.8264 7.0505 1.7628 7.9643 7.7667 2.5182 2.5430 3.0980 10.0316 9.5204 9.3545
H21 4.2574 2.8139 5.2936 2.1736 6.7025 1.1034 7.8444 2.1747 9.2212 4.4487 4.7854 2.5889 3.1325 5.4699 5.1778 2.5278 3.0821 7.0505 6.8264 1.7628 7.7667 7.9643 2.5182 3.0980 2.5430 10.0316 9.3545 9.5204
H22 4.2574 5.2936 2.8139 6.7025 2.1736 7.8444 1.1034 9.2212 2.1747 4.4487 4.7854 5.1778 5.4699 3.1325 2.5889 6.8264 7.0505 3.0821 2.5278 7.9643 7.7667 1.7628 10.0316 9.5204 9.3545 2.5182 2.5430 3.0980
H23 4.2574 5.2936 2.8139 6.7025 2.1736 7.8444 1.1034 9.2212 2.1747 4.7854 4.4487 5.4699 5.1778 2.5889 3.1325 7.0505 6.8264 2.5278 3.0821 7.7667 7.9643 1.7628 10.0316 9.3545 9.5204 2.5182 3.0980 2.5430
H24 6.1019 4.7811 7.3678 3.5374 8.6804 2.1982 9.9557 1.1001 11.2575 6.2673 6.2673 4.9369 4.9369 7.4701 7.4701 3.8151 3.8151 8.7982 8.7982 2.5182 2.5182 10.0316 10.0316 1.7767 1.7767 12.1404 11.3944 11.3944
H25 5.3331 4.2940 6.7415 2.8522 7.8830 2.1961 9.2659 1.1010 10.4448 5.5092 5.2172 4.8188 4.4819 6.8630 7.0876 3.1690 2.6286 7.8057 8.0039 2.5430 3.0980 9.5204 9.3545 1.7767 1.7761 11.3944 10.5844 10.4343
H26 5.3331 4.2940 6.7415 2.8522 7.8830 2.1961 9.2659 1.1010 10.4448 5.2172 5.5092 4.4819 4.8188 7.0876 6.8630 2.6286 3.1690 8.0039 7.8057 3.0980 2.5430 9.3545 9.5204 1.7767 1.7761 11.3944 10.4343 10.5844
H27 6.1019 7.3678 4.7811 8.6804 3.5374 9.9557 2.1982 11.2575 1.1001 6.2673 6.2673 7.4701 7.4701 4.9369 4.9369 8.7982 8.7982 3.8151 3.8151 10.0316 10.0316 2.5182 2.5182 12.1404 11.3944 11.3944 1.7767 1.7767
H28 5.3331 6.7415 4.2940 7.8830 2.8522 9.2659 2.1961 10.4448 1.1010 5.2172 5.5092 6.8630 7.0876 4.8188 4.4819 7.8057 8.0039 3.1690 2.6286 9.5204 9.3545 2.5430 3.0980 11.3944 10.5844 10.4343 1.7767 1.7761
H29 5.3331 6.7415 4.2940 7.8830 2.8522 9.2659 2.1961 10.4448 1.1010 5.5092 5.2172 7.0876 6.8630 4.4819 4.8188 8.0039 7.8057 2.6286 3.1690 9.3545 9.5204 3.0980 2.5430 11.3944 10.4343 10.5844 1.7767 1.7761
Maximum atom distance is 12.1404Å 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 113.731 C1 C3 C5 113.731
C2 C1 C3 113.755 C2 C4 C6 113.802
C3 C5 C7 113.802 C4 C6 C8 113.423
C5 C7 C9 113.423
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 109.201 C1 C2 H13 109.201
C1 C3 H14 109.201 C1 C3 H15 109.201
C2 C1 H10 109.193 C2 C1 H11 109.193
C2 C4 H16 109.239 C2 C4 H17 109.239
C3 C1 H10 109.193 C3 C1 H11 109.193
C3 C5 H18 109.239 C3 C5 H19 109.239
C4 C2 H12 109.195 C4 C2 H13 109.195
C4 C6 H20 109.165 C4 C6 H21 109.165
C5 C3 H14 109.195 C5 C3 H15 109.195
C5 C7 H22 109.165 C5 C7 H23 109.165
C6 C4 H16 109.130 C6 C4 H17 109.130
C6 C8 H24 111.429 C6 C8 H25 111.203
C6 C8 H26 111.203 C7 C5 H14 96.897
C7 C5 H15 96.897 C7 C9 H27 111.429
C7 C9 H28 111.203 C7 C9 H29 111.203
C8 C6 H20 109.391 C8 C6 H21 109.391
C9 C7 H22 109.391 C9 C7 H23 109.391
H10 C1 H11 106.024 H12 C2 H13 106.031
H14 C3 H15 106.031 H16 C4 H17 106.007
H18 C5 H19 106.007 H20 C6 H21 106.040
H22 C7 H23 106.040 H24 C8 H25 107.647
H24 C8 H26 107.647 H25 C8 H26 107.522
H27 C9 H28 107.647 H27 C9 H29 107.647
H28 C9 H29 107.522

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