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Geometry for C7H12 (Norbornane) 1A1 C2V

1910171554
InChI=1S/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2 INChIKey=UMRZSTCPUPJPOJ-UHFFFAOYSA-N

B3LYP/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3888   0.0000 0.0000 1.3888
C2 0.0000 1.1334 0.3400   0.0000 1.1334 0.3400
C3 0.0000 -1.1334 0.3400   0.0000 -1.1334 0.3400
C4 1.2557 0.7825 -0.4936   1.2557 0.7825 -0.4936
C5 -1.2557 0.7825 -0.4936   -1.2557 0.7825 -0.4936
C6 -1.2557 -0.7825 -0.4936   -1.2557 -0.7825 -0.4936
C7 1.2557 -0.7825 -0.4936   1.2557 -0.7825 -0.4936
H8 -0.8905 0.0000 2.0274   -0.8905 0.0000 2.0274
H9 0.8905 0.0000 2.0274   0.8905 0.0000 2.0274
H10 0.0000 2.1549 0.7306   0.0000 2.1549 0.7306
H11 0.0000 -2.1549 0.7306   0.0000 -2.1549 0.7306
H12 2.1605 1.1763 -0.0184   2.1605 1.1763 -0.0184
H13 -2.1605 -1.1763 -0.0184   -2.1605 -1.1763 -0.0184
H14 2.1605 -1.1763 -0.0184   2.1605 -1.1763 -0.0184
H15 -2.1605 1.1763 -0.0184   -2.1605 1.1763 -0.0184
H16 1.2096 -1.2061 -1.5022   1.2096 -1.2061 -1.5022
H17 -1.2096 1.2061 -1.5022   -1.2096 1.2061 -1.5022
H18 1.2096 1.2061 -1.5022   1.2096 1.2061 -1.5022
H19 -1.2096 -1.2061 -1.5022   -1.2096 -1.2061 -1.5022
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19
C1 1.5442 1.5442 2.3943 2.3943 2.3943 2.3943 1.0958 1.0958 2.2532 2.2532 2.8341 2.8341 2.8341 2.8341 3.3580 3.3580 3.3580 3.3580
C2 1.5442 2.2668 1.5475 1.5475 2.4377 2.4377 2.2192 2.2192 1.0936 3.3114 2.1905 3.1830 3.1830 2.1905 3.2141 2.2051 2.2051 3.2141
C3 1.5442 2.2668 2.4377 2.4377 1.5475 1.5475 2.2192 2.2192 3.3114 1.0936 3.1830 2.1905 2.1905 3.1830 2.2051 3.2141 3.2141 2.2051
C4 2.3943 1.5475 2.4377 2.5113 2.9590 1.5650 3.4020 2.6648 2.2268 3.4211 1.0953 3.9665 2.2094 3.4715 2.2302 2.6971 1.0949 3.3241
C5 2.3943 1.5475 2.4377 2.5113 1.5650 2.9590 2.6648 3.4020 2.2268 3.4211 3.4715 2.2094 3.9665 1.0953 3.3241 1.0949 2.6971 2.2302
C6 2.3943 2.4377 1.5475 2.9590 1.5650 2.5113 2.6648 3.4020 3.4211 2.2268 3.9665 1.0953 3.4715 2.2094 2.6971 2.2302 3.3241 1.0949
C7 2.3943 2.4377 1.5475 1.5650 2.9590 2.5113 3.4020 2.6648 3.4211 2.2268 2.2094 3.4715 1.0953 3.9665 1.0949 3.3241 2.2302 2.6971
H8 1.0958 2.2192 2.2192 3.4020 2.6648 2.6648 3.4020 1.7809 2.6680 2.6680 3.8572 2.6800 3.8572 2.6800 4.2806 3.7436 4.2806 3.7436
H9 1.0958 2.2192 2.2192 2.6648 3.4020 3.4020 2.6648 1.7809 2.6680 2.6680 2.6800 3.8572 2.6800 3.8572 3.7436 4.2806 3.7436 4.2806
H10 2.2532 1.0936 3.3114 2.2268 2.2268 3.4211 3.4211 2.6680 2.6680 4.3098 2.4873 4.0405 4.0405 2.4873 4.2125 2.7109 2.7109 4.2125
H11 2.2532 3.3114 1.0936 3.4211 3.4211 2.2268 2.2268 2.6680 2.6680 4.3098 4.0405 2.4873 2.4873 4.0405 2.7109 4.2125 4.2125 2.7109
H12 2.8341 2.1905 3.1830 1.0953 3.4715 3.9665 2.2094 3.8572 2.6800 2.4873 4.0405 4.9200 2.3526 4.3211 2.9634 3.6825 1.7626 4.3858
H13 2.8341 3.1830 2.1905 3.9665 2.2094 1.0953 3.4715 2.6800 3.8572 4.0405 2.4873 4.9200 4.3211 2.3526 3.6825 2.9634 4.3858 1.7626
H14 2.8341 3.1830 2.1905 2.2094 3.9665 3.4715 1.0953 3.8572 2.6800 4.0405 2.4873 2.3526 4.3211 4.9200 1.7626 4.3858 2.9634 3.6825
H15 2.8341 2.1905 3.1830 3.4715 1.0953 2.2094 3.9665 2.6800 3.8572 2.4873 4.0405 4.3211 2.3526 4.9200 4.3858 1.7626 3.6825 2.9634
H16 3.3580 3.2141 2.2051 2.2302 3.3241 2.6971 1.0949 4.2806 3.7436 4.2125 2.7109 2.9634 3.6825 1.7626 4.3858 3.4163 2.4121 2.4193
H17 3.3580 2.2051 3.2141 2.6971 1.0949 2.2302 3.3241 3.7436 4.2806 2.7109 4.2125 3.6825 2.9634 4.3858 1.7626 3.4163 2.4193 2.4121
H18 3.3580 2.2051 3.2141 1.0949 2.6971 3.3241 2.2302 4.2806 3.7436 2.7109 4.2125 1.7626 4.3858 2.9634 3.6825 2.4121 2.4193 3.4163
H19 3.3580 3.2141 2.2051 3.3241 2.2302 1.0949 2.6971 3.7436 4.2806 4.2125 2.7109 4.3858 1.7626 3.6825 2.9634 2.4193 2.4121 3.4163
Maximum atom distance is 4.9200Å between atoms H12 and H13.
picture of Norbornane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 101.504 C1 C2 C5 101.504
C1 C3 C6 101.504 C1 C3 C7 101.504
C2 C1 C3 94.439 C2 C4 C7 103.106
C2 C5 C6 103.106 C3 C6 C5 103.106
C3 C7 C4 103.106 C4 C2 C5 108.470
C6 C3 C7 108.470
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 116.295 C1 C3 H11 116.295
C2 C1 H8 113.316 C2 C1 H9 113.316
C2 C4 H12 110.802 C2 C4 H18 111.988
C2 C5 H15 110.802 C2 C5 H17 111.988
C3 C1 H8 113.316 C3 C1 H9 113.316
C3 C6 H13 110.802 C3 C6 H19 111.988
C3 C7 H14 110.802 C3 C7 H16 111.988
C4 C2 H10 113.840 C4 C7 H14 111.072
C4 C7 H16 112.758 C5 C2 H10 113.840
C5 C6 H13 111.072 C5 C6 H19 112.758
C6 C3 H11 113.840 C6 C5 H15 111.072
C6 C5 H17 112.758 C7 C3 H11 113.840
C7 C4 H12 111.072 C7 C4 H18 112.758
H8 C1 H9 108.711 H12 C4 H18 107.174
H13 C6 H19 107.174 H14 C7 H16 107.174
H15 C5 H17 107.174

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