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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

PBEPBE/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3877   0.0000 0.0000 1.3877
C2 0.0000 1.1318 0.3403   0.0000 1.1318 0.3403
C3 0.0000 -1.1318 0.3403   0.0000 -1.1318 0.3403
C4 1.2532 0.7817 -0.4932   1.2532 0.7817 -0.4932
C5 -1.2532 0.7817 -0.4932   -1.2532 0.7817 -0.4932
C6 -1.2532 -0.7817 -0.4932   -1.2532 -0.7817 -0.4932
C7 1.2532 -0.7817 -0.4932   1.2532 -0.7817 -0.4932
H8 -0.8952 0.0000 2.0271   -0.8952 0.0000 2.0271
H9 0.8952 0.0000 2.0271   0.8952 0.0000 2.0271
H10 0.0000 2.1568 0.7336   0.0000 2.1568 0.7336
H11 0.0000 -2.1568 0.7336   0.0000 -2.1568 0.7336
H12 2.1627 1.1772 -0.0183   2.1627 1.1772 -0.0183
H13 -2.1627 -1.1772 -0.0183   -2.1627 -1.1772 -0.0183
H14 2.1627 -1.1772 -0.0183   2.1627 -1.1772 -0.0183
H15 -2.1627 1.1772 -0.0183   -2.1627 1.1772 -0.0183
H16 1.2035 -1.2073 -1.5054   1.2035 -1.2073 -1.5054
H17 -1.2035 1.2073 -1.5054   -1.2035 1.2073 -1.5054
H18 1.2035 1.2073 -1.5054   1.2035 1.2073 -1.5054
H19 -1.2035 -1.2073 -1.5054   -1.2035 -1.2073 -1.5054
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19
C1 1.5420 1.5420 2.3915 2.3915 2.3915 2.3915 1.1001 1.1001 2.2537 2.2537 2.8354 2.8354 2.8354 2.8354 3.3580 3.3580 3.3580 3.3580
C2 1.5420 2.2635 1.5453 1.5453 2.4345 2.4345 2.2198 2.2198 1.0979 3.3119 2.1927 3.1839 3.1839 2.1927 3.2135 2.2048 2.2048 3.2135
C3 1.5420 2.2635 2.4345 2.4345 1.5453 1.5453 2.2198 2.2198 3.3119 1.0979 3.1839 2.1927 2.1927 3.1839 2.2048 3.2135 3.2135 2.2048
C4 2.3915 1.5453 2.4345 2.5065 2.9541 1.5634 3.4028 2.6630 2.2286 3.4220 1.0996 3.9663 2.2113 3.4714 2.2323 2.6910 1.0992 3.3191
C5 2.3915 1.5453 2.4345 2.5065 1.5634 2.9541 2.6630 3.4028 2.2286 3.4220 3.4714 2.2113 3.9663 1.0996 3.3191 1.0992 2.6910 2.2323
C6 2.3915 2.4345 1.5453 2.9541 1.5634 2.5065 2.6630 3.4028 3.4220 2.2286 3.9663 1.0996 3.4714 2.2113 2.6910 2.2323 3.3191 1.0992
C7 2.3915 2.4345 1.5453 1.5634 2.9541 2.5065 3.4028 2.6630 3.4220 2.2286 2.2113 3.4714 1.0996 3.9663 1.0992 3.3191 2.2323 2.6910
H8 1.1001 2.2198 2.2198 3.4028 2.6630 2.6630 3.4028 1.7903 2.6695 2.6695 3.8626 2.6789 3.8626 2.6789 4.2827 3.7459 4.2827 3.7459
H9 1.1001 2.2198 2.2198 2.6630 3.4028 3.4028 2.6630 1.7903 2.6695 2.6695 2.6789 3.8626 2.6789 3.8626 3.7459 4.2827 3.7459 4.2827
H10 2.2537 1.0979 3.3119 2.2286 2.2286 3.4220 3.4220 2.6695 2.6695 4.3135 2.4904 4.0445 4.0445 2.4904 4.2165 2.7135 2.7135 4.2165
H11 2.2537 3.3119 1.0979 3.4220 3.4220 2.2286 2.2286 2.6695 2.6695 4.3135 4.0445 2.4904 2.4904 4.0445 2.7135 4.2165 4.2165 2.7135
H12 2.8354 2.1927 3.1839 1.0996 3.4714 3.9663 2.2113 3.8626 2.6789 2.4904 4.0445 4.9246 2.3545 4.3253 2.9695 3.6802 1.7699 4.3851
H13 2.8354 3.1839 2.1927 3.9663 2.2113 1.0996 3.4714 2.6789 3.8626 4.0445 2.4904 4.9246 4.3253 2.3545 3.6802 2.9695 4.3851 1.7699
H14 2.8354 3.1839 2.1927 2.2113 3.9663 3.4714 1.0996 3.8626 2.6789 4.0445 2.4904 2.3545 4.3253 4.9246 1.7699 4.3851 2.9695 3.6802
H15 2.8354 2.1927 3.1839 3.4714 1.0996 2.2113 3.9663 2.6789 3.8626 2.4904 4.0445 4.3253 2.3545 4.9246 4.3851 1.7699 3.6802 2.9695
H16 3.3580 3.2135 2.2048 2.2323 3.3191 2.6910 1.0992 4.2827 3.7459 4.2165 2.7135 2.9695 3.6802 1.7699 4.3851 3.4094 2.4147 2.4070
H17 3.3580 2.2048 3.2135 2.6910 1.0992 2.2323 3.3191 3.7459 4.2827 2.7135 4.2165 3.6802 2.9695 4.3851 1.7699 3.4094 2.4070 2.4147
H18 3.3580 2.2048 3.2135 1.0992 2.6910 3.3191 2.2323 4.2827 3.7459 2.7135 4.2165 1.7699 4.3851 2.9695 3.6802 2.4147 2.4070 3.4094
H19 3.3580 3.2135 2.2048 3.3191 2.2323 1.0992 2.6910 3.7459 4.2827 4.2165 2.7135 4.3851 1.7699 3.6802 2.9695 2.4070 2.4147 3.4094
Maximum atom distance is 4.9246Å 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 101.543 C1 C2 C5 101.543
C1 C3 C6 101.543 C1 C3 C7 101.543
C2 C1 C3 94.437 C2 C4 C7 103.093
C2 C5 C6 103.093 C3 C6 C5 103.093
C3 C7 C4 103.093 C4 C2 C5 108.387
C6 C3 C7 108.387
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 116.227 C1 C3 H11 116.227
C2 C1 H8 113.254 C2 C1 H9 113.254
C2 C4 H12 110.872 C2 C4 H18 111.858
C2 C5 H15 110.872 C2 C5 H17 111.858
C3 C1 H8 113.254 C3 C1 H9 113.254
C3 C6 H13 110.872 C3 C6 H19 111.858
C3 C7 H14 110.872 C3 C7 H16 111.858
C4 C2 H10 113.875 C4 C7 H14 111.084
C4 C7 H16 112.782 C5 C2 H10 113.875
C5 C6 H13 111.084 C5 C6 H19 112.782
C6 C3 H11 113.875 C6 C5 H15 111.084
C6 C5 H17 112.782 C7 C3 H11 113.875
C7 C4 H12 111.084 C7 C4 H18 112.782
H8 C1 H9 108.919 H12 C4 H18 107.208
H13 C6 H19 107.208 H14 C7 H16 107.208
H15 C5 H17 107.208

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