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 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

HF/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3797   0.0000 0.0000 1.3797
C2 0.0000 1.1271 0.3352   0.0000 1.1271 0.3352
C3 0.0000 -1.1271 0.3352   0.0000 -1.1271 0.3352
C4 1.2518 0.7763 -0.4888   1.2518 0.7763 -0.4888
C5 -1.2518 0.7763 -0.4888   -1.2518 0.7763 -0.4888
C6 -1.2518 -0.7763 -0.4888   -1.2518 -0.7763 -0.4888
C7 1.2518 -0.7763 -0.4888   1.2518 -0.7763 -0.4888
H8 -0.8829 0.0000 2.0092   -0.8829 0.0000 2.0092
H9 0.8829 0.0000 2.0092   0.8829 0.0000 2.0092
H10 0.0000 2.1357 0.7250   0.0000 2.1357 0.7250
H11 0.0000 -2.1357 0.7250   0.0000 -2.1357 0.7250
H12 2.1461 1.1717 -0.0213   2.1461 1.1717 -0.0213
H13 -2.1461 -1.1717 -0.0213   -2.1461 -1.1717 -0.0213
H14 2.1461 -1.1717 -0.0213   2.1461 -1.1717 -0.0213
H15 -2.1461 1.1717 -0.0213   -2.1461 1.1717 -0.0213
H16 1.2047 -1.1923 -1.4882   1.2047 -1.1923 -1.4882
H17 -1.2047 1.1923 -1.4882   -1.2047 1.1923 -1.4882
H18 1.2047 1.1923 -1.4882   1.2047 1.1923 -1.4882
H19 -1.2047 -1.1923 -1.4882   -1.2047 -1.1923 -1.4882
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19
C1 1.5367 1.5367 2.3793 2.3793 2.3793 2.3793 1.0843 1.0843 2.2338 2.2338 2.8180 2.8180 2.8180 2.8180 3.3313 3.3313 3.3313 3.3313
C2 1.5367 2.2543 1.5392 1.5392 2.4226 2.4226 2.2027 2.2027 1.0813 3.2860 2.1759 3.1650 3.1650 2.1759 3.1869 2.1864 2.1864 3.1869
C3 1.5367 2.2543 2.4226 2.4226 1.5392 1.5392 2.2027 2.2027 3.2860 1.0813 3.1650 2.1759 2.1759 3.1650 2.1864 3.1869 3.1869 2.1864
C4 2.3793 1.5392 2.4226 2.5036 2.9460 1.5527 3.3763 2.6417 2.2109 3.3941 1.0838 3.9445 2.1939 3.4526 2.2083 2.6845 1.0835 3.3029
C5 2.3793 1.5392 2.4226 2.5036 1.5527 2.9460 2.6417 3.3763 2.2109 3.3941 3.4526 2.1939 3.9445 1.0838 3.3029 1.0835 2.6845 2.2083
C6 2.3793 2.4226 1.5392 2.9460 1.5527 2.5036 2.6417 3.3763 3.3941 2.2109 3.9445 1.0838 3.4526 2.1939 2.6845 2.2083 3.3029 1.0835
C7 2.3793 2.4226 1.5392 1.5527 2.9460 2.5036 3.3763 2.6417 3.3941 2.2109 2.1939 3.4526 1.0838 3.9445 1.0835 3.3029 2.2083 2.6845
H8 1.0843 2.2027 2.2027 3.3763 2.6417 2.6417 3.3763 1.7657 2.6438 2.6438 3.8301 2.6629 3.8301 2.6629 4.2439 3.7090 4.2439 3.7090
H9 1.0843 2.2027 2.2027 2.6417 3.3763 3.3763 2.6417 1.7657 2.6438 2.6438 2.6629 3.8301 2.6629 3.8301 3.7090 4.2439 3.7090 4.2439
H10 2.2338 1.0813 3.2860 2.2109 2.2109 3.3941 3.3941 2.6438 2.6438 4.2714 2.4682 4.0126 4.0126 2.4682 4.1743 2.6906 2.6906 4.1743
H11 2.2338 3.2860 1.0813 3.3941 3.3941 2.2109 2.2109 2.6438 2.6438 4.2714 4.0126 2.4682 2.4682 4.0126 2.6906 4.1743 4.1743 2.6906
H12 2.8180 2.1759 3.1650 1.0838 3.4526 3.9445 2.1939 3.8301 2.6629 2.4682 4.0126 4.8902 2.3434 4.2921 2.9371 3.6579 1.7430 4.3553
H13 2.8180 3.1650 2.1759 3.9445 2.1939 1.0838 3.4526 2.6629 3.8301 4.0126 2.4682 4.8902 4.2921 2.3434 3.6579 2.9371 4.3553 1.7430
H14 2.8180 3.1650 2.1759 2.1939 3.9445 3.4526 1.0838 3.8301 2.6629 4.0126 2.4682 2.3434 4.2921 4.8902 1.7430 4.3553 2.9371 3.6579
H15 2.8180 2.1759 3.1650 3.4526 1.0838 2.1939 3.9445 2.6629 3.8301 2.4682 4.0126 4.2921 2.3434 4.8902 4.3553 1.7430 3.6579 2.9371
H16 3.3313 3.1869 2.1864 2.2083 3.3029 2.6845 1.0835 4.2439 3.7090 4.1743 2.6906 2.9371 3.6579 1.7430 4.3553 3.3900 2.3847 2.4095
H17 3.3313 2.1864 3.1869 2.6845 1.0835 2.2083 3.3029 3.7090 4.2439 2.6906 4.1743 3.6579 2.9371 4.3553 1.7430 3.3900 2.4095 2.3847
H18 3.3313 2.1864 3.1869 1.0835 2.6845 3.3029 2.2083 4.2439 3.7090 2.6906 4.1743 1.7430 4.3553 2.9371 3.6579 2.3847 2.4095 3.3900
H19 3.3313 3.1869 2.1864 3.3029 2.2083 1.0835 2.6845 3.7090 4.2439 4.1743 2.6906 4.3553 1.7430 3.6579 2.9371 2.4095 2.3847 3.3900
Maximum atom distance is 4.8902Å 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 101.345 C1 C2 C5 101.345
C1 C3 C6 101.345 C1 C3 C7 101.345
C2 C1 C3 94.362 C2 C4 C7 103.174
C2 C5 C6 103.174 C3 C6 C5 103.174
C3 C7 C4 103.174 C4 C2 C5 108.836
C6 C3 C7 108.836
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 116.052 C1 C3 H11 116.052
C2 C1 H8 113.241 C2 C1 H9 113.241
C2 C4 H12 110.916 C2 C4 H18 111.776
C2 C5 H15 110.916 C2 C5 H17 111.776
C3 C1 H8 113.241 C3 C1 H9 113.241
C3 C6 H13 110.916 C3 C6 H19 111.776
C3 C7 H14 110.916 C3 C7 H16 111.776
C4 C2 H10 113.927 C4 C7 H14 111.394
C4 C7 H16 112.578 C5 C2 H10 113.927
C5 C6 H13 111.394 C5 C6 H19 112.578
C6 C3 H11 113.927 C6 C5 H15 111.394
C6 C5 H17 112.578 C7 C3 H11 113.927
C7 C4 H12 111.394 C7 C4 H18 112.578
H8 C1 H9 109.021 H12 C4 H18 107.076
H13 C6 H19 107.076 H14 C7 H16 107.076
H15 C5 H17 107.076

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