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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

B97D3/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3873   0.0000 0.0000 1.3873
C2 0.0000 1.1318 0.3408   0.0000 1.1318 0.3408
C3 0.0000 -1.1318 0.3408   0.0000 -1.1318 0.3408
C4 1.2525 0.7819 -0.4933   1.2525 0.7819 -0.4933
C5 -1.2525 0.7819 -0.4933   -1.2525 0.7819 -0.4933
C6 -1.2525 -0.7819 -0.4933   -1.2525 -0.7819 -0.4933
C7 1.2525 -0.7819 -0.4933   1.2525 -0.7819 -0.4933
H8 -0.8917 0.0000 2.0232   -0.8917 0.0000 2.0232
H9 0.8917 0.0000 2.0232   0.8917 0.0000 2.0232
H10 0.0000 2.1517 0.7327   0.0000 2.1517 0.7327
H11 0.0000 -2.1517 0.7327   0.0000 -2.1517 0.7327
H12 2.1575 1.1758 -0.0195   2.1575 1.1758 -0.0195
H13 -2.1575 -1.1758 -0.0195   -2.1575 -1.1758 -0.0195
H14 2.1575 -1.1758 -0.0195   2.1575 -1.1758 -0.0195
H15 -2.1575 1.1758 -0.0195   -2.1575 1.1758 -0.0195
H16 1.2005 -1.2032 -1.5020   1.2005 -1.2032 -1.5020
H17 -1.2005 1.2032 -1.5020   -1.2005 1.2032 -1.5020
H18 1.2005 1.2032 -1.5020   1.2005 1.2032 -1.5020
H19 -1.2005 -1.2032 -1.5020   -1.2005 -1.2032 -1.5020
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19
C1 1.5415 1.5415 2.3909 2.3909 2.3909 2.3909 1.0952 1.0952 2.2490 2.2490 2.8313 2.8313 2.8313 2.8313 3.3521 3.3521 3.3521 3.3521
C2 1.5415 2.2637 1.5449 1.5449 2.4345 2.4345 2.2151 2.2151 1.0926 3.3068 2.1878 3.1796 3.1796 2.1878 3.2077 2.2004 2.2004 3.2077
C3 1.5415 2.2637 2.4345 2.4345 1.5449 1.5449 2.2151 2.2151 3.3068 1.0926 3.1796 2.1878 2.1878 3.1796 2.2004 3.2077 3.2077 2.2004
C4 2.3909 1.5449 2.4345 2.5050 2.9531 1.5639 3.3973 2.6597 2.2244 3.4173 1.0948 3.9604 2.2082 3.4652 2.2274 2.6855 1.0944 3.3129
C5 2.3909 1.5449 2.4345 2.5050 1.5639 2.9531 2.6597 3.3973 2.2244 3.4173 3.4652 2.2082 3.9604 1.0948 3.3129 1.0944 2.6855 2.2274
C6 2.3909 2.4345 1.5449 2.9531 1.5639 2.5050 2.6597 3.3973 3.4173 2.2244 3.9604 1.0948 3.4652 2.2082 2.6855 2.2274 3.3129 1.0944
C7 2.3909 2.4345 1.5449 1.5639 2.9531 2.5050 3.3973 2.6597 3.4173 2.2244 2.2082 3.4652 1.0948 3.9604 1.0944 3.3129 2.2274 2.6855
H8 1.0952 2.2151 2.2151 3.3973 2.6597 2.6597 3.3973 1.7834 2.6627 2.6627 3.8539 2.6753 3.8539 2.6753 4.2722 3.7376 4.2722 3.7376
H9 1.0952 2.2151 2.2151 2.6597 3.3973 3.3973 2.6597 1.7834 2.6627 2.6627 2.6753 3.8539 2.6753 3.8539 3.7376 4.2722 3.7376 4.2722
H10 2.2490 1.0926 3.3068 2.2244 2.2244 3.4173 3.4173 2.6627 2.6627 4.3034 2.4846 4.0364 4.0364 2.4846 4.2060 2.7083 2.7083 4.2060
H11 2.2490 3.3068 1.0926 3.4173 3.4173 2.2244 2.2244 2.6627 2.6627 4.3034 4.0364 2.4846 2.4846 4.0364 2.7083 4.2060 4.2060 2.7083
H12 2.8313 2.1878 3.1796 1.0948 3.4652 3.9604 2.2082 3.8539 2.6753 2.4846 4.0364 4.9142 2.3515 4.3150 2.9620 3.6708 1.7648 4.3742
H13 2.8313 3.1796 2.1878 3.9604 2.2082 1.0948 3.4652 2.6753 3.8539 4.0364 2.4846 4.9142 4.3150 2.3515 3.6708 2.9620 4.3742 1.7648
H14 2.8313 3.1796 2.1878 2.2082 3.9604 3.4652 1.0948 3.8539 2.6753 4.0364 2.4846 2.3515 4.3150 4.9142 1.7648 4.3742 2.9620 3.6708
H15 2.8313 2.1878 3.1796 3.4652 1.0948 2.2082 3.9604 2.6753 3.8539 2.4846 4.0364 4.3150 2.3515 4.9142 4.3742 1.7648 3.6708 2.9620
H16 3.3521 3.2077 2.2004 2.2274 3.3129 2.6855 1.0944 4.2722 3.7376 4.2060 2.7083 2.9620 3.6708 1.7648 4.3742 3.3994 2.4065 2.4010
H17 3.3521 2.2004 3.2077 2.6855 1.0944 2.2274 3.3129 3.7376 4.2722 2.7083 4.2060 3.6708 2.9620 4.3742 1.7648 3.3994 2.4010 2.4065
H18 3.3521 2.2004 3.2077 1.0944 2.6855 3.3129 2.2274 4.2722 3.7376 2.7083 4.2060 1.7648 4.3742 2.9620 3.6708 2.4065 2.4010 3.3994
H19 3.3521 3.2077 2.2004 3.3129 2.2274 1.0944 2.6855 3.7376 4.2722 4.2060 2.7083 4.3742 1.7648 3.6708 2.9620 2.4010 2.4065 3.3994
Maximum atom distance is 4.9142Å 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 101.550 C1 C2 C5 101.550
C1 C3 C6 101.550 C1 C3 C7 101.550
C2 C1 C3 94.485 C2 C4 C7 103.090
C2 C5 C6 103.090 C3 C6 C5 103.090
C3 C7 C4 103.090 C4 C2 C5 108.333
C6 C3 C7 108.333
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 116.218 C1 C3 H11 116.218
C2 C1 H8 113.215 C2 C1 H9 113.215
C2 C4 H12 110.800 C2 C4 H18 111.832
C2 C5 H15 110.800 C2 C5 H17 111.832
C3 C1 H8 113.215 C3 C1 H9 113.215
C3 C6 H13 110.800 C3 C6 H19 111.832
C3 C7 H14 110.800 C3 C7 H16 111.832
C4 C2 H10 113.896 C4 C7 H14 111.082
C4 C7 H16 112.641 C5 C2 H10 113.896
C5 C6 H13 111.082 C5 C6 H19 112.641
C6 C3 H11 113.896 C6 C5 H15 111.082
C6 C5 H17 112.641 C7 C3 H11 113.896
C7 C4 H12 111.082 C7 C4 H18 112.641
H8 C1 H9 109.011 H12 C4 H18 107.438
H13 C6 H19 107.438 H14 C7 H16 107.438
H15 C5 H17 107.438

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