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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=FULL/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3772   0.3772 0.0000 0.0000
C2 0.0000 1.2988 -0.4938   -0.4938 0.0000 1.2988
C3 0.0000 -1.2988 -0.4938   -0.4938 0.0000 -1.2988
C4 0.0000 2.5975 0.3771   0.3771 0.0000 2.5975
C5 0.0000 -2.5975 0.3771   0.3771 0.0000 -2.5975
C6 0.0000 3.8962 -0.4937   -0.4937 0.0000 3.8962
C7 0.0000 -3.8962 -0.4937   -0.4937 0.0000 -3.8962
C8 0.0000 5.1908 0.3753   0.3753 0.0000 5.1908
C9 0.0000 -5.1908 0.3753   0.3753 0.0000 -5.1908
H10 0.8906 0.0000 1.0345   1.0345 0.8906 -0.0000
H11 -0.8906 0.0000 1.0345   1.0345 -0.8906 0.0000
H12 0.8906 1.2988 -1.1511   -1.1511 0.8906 1.2988
H13 -0.8906 1.2988 -1.1511   -1.1511 -0.8906 1.2988
H14 -0.8906 -1.2988 -1.1511   -1.1511 -0.8906 -1.2988
H15 0.8906 -1.2988 -1.1511   -1.1511 0.8906 -1.2988
H16 0.8906 2.5980 1.0344   1.0344 0.8906 2.5980
H17 -0.8906 2.5980 1.0344   1.0344 -0.8906 2.5980
H18 -0.8906 -2.5980 1.0344   1.0344 -0.8906 -2.5980
H19 0.8906 -2.5980 1.0344   1.0344 0.8906 -2.5980
H20 -0.8905 3.8956 -1.1508   -1.1508 -0.8905 3.8956
H21 0.8905 3.8956 -1.1508   -1.1508 0.8905 3.8956
H22 0.8905 -3.8956 -1.1508   -1.1508 0.8905 -3.8956
H23 -0.8905 -3.8956 -1.1508   -1.1508 -0.8905 -3.8956
H24 0.0000 6.0903 -0.2640   -0.2640 0.0000 6.0903
H25 -0.8934 5.2272 1.0218   1.0218 -0.8934 5.2272
H26 0.8934 5.2272 1.0218   1.0218 0.8934 5.2272
H27 0.0000 -6.0903 -0.2640   -0.2640 0.0000 -6.0903
H28 0.8934 -5.2272 1.0218   1.0218 0.8934 -5.2272
H29 -0.8934 -5.2272 1.0218   1.0218 -0.8934 -5.2272
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 1.5638 1.5638 2.5975 2.5975 3.9923 3.9923 5.1908 5.1908 1.1069 1.1069 2.1944 2.1944 2.1944 2.1944 2.8240 2.8240 2.8240 2.8240 4.2782 4.2782 4.2782 4.2782 6.1239 5.3420 5.3420 6.1239 5.3420 5.3420
C2 1.5638 2.5975 1.5636 3.9924 2.5974 5.1949 3.9879 6.5475 2.1944 2.1944 1.1069 1.1069 2.8236 2.8236 2.1946 2.1946 4.2794 4.2794 2.8228 2.8228 5.3109 5.3109 4.7970 4.3043 4.3043 7.3926 6.7589 6.7589
C3 1.5638 2.5975 3.9924 1.5636 5.1949 2.5974 6.5475 3.9879 2.1944 2.1944 2.8236 2.8236 1.1069 1.1069 4.2794 4.2794 2.1946 2.1946 5.3109 5.3109 2.8228 2.8228 7.3926 6.7589 6.7589 4.7970 4.3043 4.3043
C4 2.5975 1.5636 3.9924 5.1949 1.5636 6.5517 2.5934 7.7883 2.8235 2.8235 2.1943 2.1943 4.2789 4.2789 1.1069 1.1069 5.3121 5.3121 2.1937 2.1937 6.7296 6.7296 3.5511 2.8512 2.8512 8.7113 7.9018 7.9018
C5 2.5975 3.9924 1.5636 5.1949 6.5517 1.5636 7.7883 2.5934 2.8235 2.8235 4.2789 4.2789 2.1943 2.1943 5.3121 5.3121 1.1069 1.1069 6.7296 6.7296 2.1937 2.1937 8.7113 7.9018 7.9018 3.5511 2.8512 2.8512
C6 3.9923 2.5974 5.1949 1.5636 6.5517 7.7923 1.5592 9.1285 4.2788 4.2788 2.8234 2.8234 5.3116 5.3116 2.1939 2.1939 6.7307 6.7307 1.1067 1.1067 7.8700 7.8700 2.2061 2.2060 2.2060 9.9891 9.2914 9.2914
C7 3.9923 5.1949 2.5974 6.5517 1.5636 7.7923 9.1285 1.5592 4.2788 4.2788 5.3116 5.3116 2.8234 2.8234 6.7307 6.7307 2.1939 2.1939 7.8700 7.8700 1.1067 1.1067 9.9891 9.2914 9.2914 2.2061 2.2060 2.2060
C8 5.1908 3.9879 6.5475 2.5934 7.7883 1.5592 9.1285 10.3817 5.3078 5.3078 4.2744 4.2744 6.7259 6.7259 2.8196 2.8196 7.8673 7.8673 2.1908 2.1908 9.2566 9.2566 1.1035 1.1034 1.1034 11.2992 10.4762 10.4762
C9 5.1908 6.5475 3.9879 7.7883 2.5934 9.1285 1.5592 10.3817 5.3078 5.3078 6.7259 6.7259 4.2744 4.2744 7.8673 7.8673 2.8196 2.8196 9.2566 9.2566 2.1908 2.1908 11.2992 10.4762 10.4762 1.1035 1.1034 1.1034
H10 1.1069 2.1944 2.1944 2.8235 2.8235 4.2788 4.2788 5.3078 5.3078 1.7812 2.5423 3.1042 3.1042 2.5423 2.5980 3.1500 3.1500 2.5980 4.8087 4.4667 4.4667 4.8087 6.2905 5.5232 5.2272 6.2905 5.2272 5.5232
H11 1.1069 2.1944 2.1944 2.8235 2.8235 4.2788 4.2788 5.3078 5.3078 1.7812 3.1042 2.5423 2.5423 3.1042 3.1500 2.5980 2.5980 3.1500 4.4667 4.8087 4.8087 4.4667 6.2905 5.2272 5.5232 6.2905 5.5232 5.2272
H12 2.1944 1.1069 2.8236 2.1943 4.2789 2.8234 5.3116 4.2744 6.7259 2.5423 3.1042 1.7812 3.1496 2.5976 2.5425 3.1043 4.8098 4.4678 3.1489 2.5968 5.1944 5.4913 4.9536 4.8307 4.4892 7.4952 6.8782 7.1058
H13 2.1944 1.1069 2.8236 2.1943 4.2789 2.8234 5.3116 4.2744 6.7259 3.1042 2.5423 1.7812 2.5976 3.1496 3.1043 2.5425 4.4678 4.8098 2.5968 3.1489 5.4913 5.1944 4.9536 4.4892 4.8307 7.4952 7.1058 6.8782
H14 2.1944 2.8236 1.1069 4.2789 2.1943 5.3116 2.8234 6.7259 4.2744 3.1042 2.5423 3.1496 2.5976 1.7812 4.8098 4.4678 2.5425 3.1043 5.1944 5.4913 3.1489 2.5968 7.4952 6.8782 7.1058 4.9536 4.8307 4.4892
H15 2.1944 2.8236 1.1069 4.2789 2.1943 5.3116 2.8234 6.7259 4.2744 2.5423 3.1042 2.5976 3.1496 1.7812 4.4678 4.8098 3.1043 2.5425 5.4913 5.1944 2.5968 3.1489 7.4952 7.1058 6.8782 4.9536 4.4892 4.8307
H16 2.8240 2.1946 4.2794 1.1069 5.3121 2.1939 6.7307 2.8196 7.8673 2.5980 3.1500 2.5425 3.1043 4.8098 4.4678 1.7811 5.4929 5.1961 3.1033 2.5414 6.8514 7.0791 3.8307 3.1773 2.6292 8.8298 7.8252 8.0260
H17 2.8240 2.1946 4.2794 1.1069 5.3121 2.1939 6.7307 2.8196 7.8673 3.1500 2.5980 3.1043 2.5425 4.4678 4.8098 1.7811 5.1961 5.4929 2.5414 3.1033 7.0791 6.8514 3.8307 2.6292 3.1773 8.8298 8.0260 7.8252
H18 2.8240 4.2794 2.1946 5.3121 1.1069 6.7307 2.1939 7.8673 2.8196 3.1500 2.5980 4.8098 4.4678 2.5425 3.1043 5.4929 5.1961 1.7811 6.8514 7.0791 3.1033 2.5414 8.8298 7.8252 8.0260 3.8307 3.1773 2.6292
H19 2.8240 4.2794 2.1946 5.3121 1.1069 6.7307 2.1939 7.8673 2.8196 2.5980 3.1500 4.4678 4.8098 3.1043 2.5425 5.1961 5.4929 1.7811 7.0791 6.8514 2.5414 3.1033 8.8298 8.0260 7.8252 3.8307 2.6292 3.1773
H20 4.2782 2.8228 5.3109 2.1937 6.7296 1.1067 7.8700 2.1908 9.2566 4.8087 4.4667 3.1489 2.5968 5.1944 5.4913 3.1033 2.5414 6.8514 7.0791 1.7809 7.9921 7.7912 2.5290 2.5481 3.1105 10.0646 9.5460 9.3779
H21 4.2782 2.8228 5.3109 2.1937 6.7296 1.1067 7.8700 2.1908 9.2566 4.4667 4.8087 2.5968 3.1489 5.4913 5.1944 2.5414 3.1033 7.0791 6.8514 1.7809 7.7912 7.9921 2.5290 3.1105 2.5481 10.0646 9.3779 9.5460
H22 4.2782 5.3109 2.8228 6.7296 2.1937 7.8700 1.1067 9.2566 2.1908 4.4667 4.8087 5.1944 5.4913 3.1489 2.5968 6.8514 7.0791 3.1033 2.5414 7.9921 7.7912 1.7809 10.0646 9.5460 9.3779 2.5290 2.5481 3.1105
H23 4.2782 5.3109 2.8228 6.7296 2.1937 7.8700 1.1067 9.2566 2.1908 4.8087 4.4667 5.4913 5.1944 2.5968 3.1489 7.0791 6.8514 2.5414 3.1033 7.7912 7.9921 1.7809 10.0646 9.3779 9.5460 2.5290 3.1105 2.5481
H24 6.1239 4.7970 7.3926 3.5511 8.7113 2.2061 9.9891 1.1035 11.2992 6.2905 6.2905 4.9536 4.9536 7.4952 7.4952 3.8307 3.8307 8.8298 8.8298 2.5290 2.5290 10.0646 10.0646 1.7878 1.7878 12.1805 11.4252 11.4252
H25 5.3420 4.3043 6.7589 2.8512 7.9018 2.2060 9.2914 1.1034 10.4762 5.5232 5.2272 4.8307 4.4892 6.8782 7.1058 3.1773 2.6292 7.8252 8.0260 2.5481 3.1105 9.5460 9.3779 1.7878 1.7869 11.4252 10.6059 10.4543
H26 5.3420 4.3043 6.7589 2.8512 7.9018 2.2060 9.2914 1.1034 10.4762 5.2272 5.5232 4.4892 4.8307 7.1058 6.8782 2.6292 3.1773 8.0260 7.8252 3.1105 2.5481 9.3779 9.5460 1.7878 1.7869 11.4252 10.4543 10.6059
H27 6.1239 7.3926 4.7970 8.7113 3.5511 9.9891 2.2061 11.2992 1.1035 6.2905 6.2905 7.4952 7.4952 4.9536 4.9536 8.8298 8.8298 3.8307 3.8307 10.0646 10.0646 2.5290 2.5290 12.1805 11.4252 11.4252 1.7878 1.7878
H28 5.3420 6.7589 4.3043 7.9018 2.8512 9.2914 2.2060 10.4762 1.1034 5.2272 5.5232 6.8782 7.1058 4.8307 4.4892 7.8252 8.0260 3.1773 2.6292 9.5460 9.3779 2.5481 3.1105 11.4252 10.6059 10.4543 1.7878 1.7869
H29 5.3420 6.7589 4.3043 7.9018 2.8512 9.2914 2.2060 10.4762 1.1034 5.5232 5.2272 7.1058 6.8782 4.4892 4.8307 8.0260 7.8252 2.6292 3.1773 9.3779 9.5460 3.1105 2.5481 11.4252 10.4543 10.6059 1.7878 1.7869
Maximum atom distance is 12.1805Å 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 112.312 C1 C3 C5 112.312
C2 C1 C3 112.310 C2 C4 C6 112.316
C3 C5 C7 112.316 C4 C6 C8 112.291
C5 C7 C9 112.291
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H12 109.315 C1 C2 H13 109.315
C1 C3 H14 109.315 C1 C3 H15 109.315
C2 C1 H10 109.313 C2 C1 H11 109.313
C2 C4 H16 109.339 C2 C4 H17 109.339
C3 C1 H10 109.313 C3 C1 H11 109.313
C3 C5 H18 109.339 C3 C5 H19 109.339
C4 C2 H12 109.311 C4 C2 H13 109.311
C4 C6 H20 109.283 C4 C6 H21 109.283
C5 C3 H14 109.311 C5 C3 H15 109.311
C5 C7 H22 109.283 C5 C7 H23 109.283
C6 C4 H16 109.285 C6 C4 H17 109.285
C6 C8 H24 110.727 C6 C8 H25 110.723
C6 C8 H26 110.723 C7 C5 H14 95.955
C7 C5 H15 95.955 C7 C9 H27 110.727
C7 C9 H28 110.723 C7 C9 H29 110.723
C8 C6 H20 109.350 C8 C6 H21 109.350
C9 C7 H22 109.350 C9 C7 H23 109.350
H10 C1 H11 107.142 H12 C2 H13 107.141
H14 C3 H15 107.141 H16 C4 H17 107.139
H18 C5 H19 107.139 H20 C6 H21 107.147
H22 C7 H23 107.147 H24 C8 H25 108.215
H24 C8 H26 108.215 H25 C8 H26 108.138
H27 C9 H28 108.215 H27 C9 H29 108.215
H28 C9 H29 108.138

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