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

B97D3/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3910   0.0000 0.0000 1.3910
C2 0.0000 1.1350 0.3414   0.0000 1.1350 0.3414
C3 0.0000 -1.1350 0.3414   0.0000 -1.1350 0.3414
C4 1.2559 0.7838 -0.4947   1.2559 0.7838 -0.4947
C5 -1.2559 0.7838 -0.4947   -1.2559 0.7838 -0.4947
C6 -1.2559 -0.7838 -0.4947   -1.2559 -0.7838 -0.4947
C7 1.2559 -0.7838 -0.4947   1.2559 -0.7838 -0.4947
H8 -0.8956 0.0000 2.0308   -0.8956 0.0000 2.0308
H9 0.8956 0.0000 2.0308   0.8956 0.0000 2.0308
H10 0.0000 2.1602 0.7347   0.0000 2.1602 0.7347
H11 0.0000 -2.1602 0.7347   0.0000 -2.1602 0.7347
H12 2.1647 1.1796 -0.0174   2.1647 1.1796 -0.0174
H13 -2.1647 -1.1796 -0.0174   -2.1647 -1.1796 -0.0174
H14 2.1647 -1.1796 -0.0174   2.1647 -1.1796 -0.0174
H15 -2.1647 1.1796 -0.0174   -2.1647 1.1796 -0.0174
H16 1.2056 -1.2080 -1.5080   1.2056 -1.2080 -1.5080
H17 -1.2056 1.2080 -1.5080   -1.2056 1.2080 -1.5080
H18 1.2056 1.2080 -1.5080   1.2056 1.2080 -1.5080
H19 -1.2056 -1.2080 -1.5080   -1.2056 -1.2080 -1.5080
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19
C1 1.5459 1.5459 2.3974 2.3974 2.3974 2.3974 1.1006 1.1006 2.2577 2.2577 2.8392 2.8392 2.8392 2.8392 3.3641 3.3641 3.3641 3.3641
C2 1.5459 2.2699 1.5491 1.5491 2.4409 2.4409 2.2236 2.2236 1.0981 3.3186 2.1947 3.1893 3.1893 2.1947 3.2192 2.2089 2.2089 3.2192
C3 1.5459 2.2699 2.4409 2.4409 1.5491 1.5491 2.2236 2.2236 3.3186 1.0981 3.1893 2.1947 2.1947 3.1893 2.2089 3.2192 3.2192 2.2089
C4 2.3974 1.5491 2.4409 2.5118 2.9608 1.5675 3.4090 2.6688 2.2323 3.4286 1.1002 3.9728 2.2155 3.4764 2.2353 2.6956 1.0997 3.3246
C5 2.3974 1.5491 2.4409 2.5118 1.5675 2.9608 2.6688 3.4090 2.2323 3.4286 3.4764 2.2155 3.9728 1.1002 3.3246 1.0997 2.6956 2.2353
C6 2.3974 2.4409 1.5491 2.9608 1.5675 2.5118 2.6688 3.4090 3.4286 2.2323 3.9728 1.1002 3.4764 2.2155 2.6956 2.2353 3.3246 1.0997
C7 2.3974 2.4409 1.5491 1.5675 2.9608 2.5118 3.4090 2.6688 3.4286 2.2323 2.2155 3.4764 1.1002 3.9728 1.0997 3.3246 2.2353 2.6956
H8 1.1006 2.2236 2.2236 3.4090 2.6688 2.6688 3.4090 1.7912 2.6737 2.6737 3.8668 2.6828 3.8668 2.6828 4.2893 3.7522 4.2893 3.7522
H9 1.1006 2.2236 2.2236 2.6688 3.4090 3.4090 2.6688 1.7912 2.6737 2.6737 2.6828 3.8668 2.6828 3.8668 3.7522 4.2893 3.7522 4.2893
H10 2.2577 1.0981 3.3186 2.2323 2.2323 3.4286 3.4286 2.6737 2.6737 4.3204 2.4927 4.0504 4.0504 2.4927 4.2223 2.7185 2.7185 4.2223
H11 2.2577 3.3186 1.0981 3.4286 3.4286 2.2323 2.2323 2.6737 2.6737 4.3204 4.0504 2.4927 2.4927 4.0504 2.7185 4.2223 4.2223 2.7185
H12 2.8392 2.1947 3.1893 1.1002 3.4764 3.9728 2.2155 3.8668 2.6828 2.4927 4.0504 4.9305 2.3591 4.3294 2.9736 3.6854 1.7727 4.3911
H13 2.8392 3.1893 2.1947 3.9728 2.2155 1.1002 3.4764 2.6828 3.8668 4.0504 2.4927 4.9305 4.3294 2.3591 3.6854 2.9736 4.3911 1.7727
H14 2.8392 3.1893 2.1947 2.2155 3.9728 3.4764 1.1002 3.8668 2.6828 4.0504 2.4927 2.3591 4.3294 4.9305 1.7727 4.3911 2.9736 3.6854
H15 2.8392 2.1947 3.1893 3.4764 1.1002 2.2155 3.9728 2.6828 3.8668 2.4927 4.0504 4.3294 2.3591 4.9305 4.3911 1.7727 3.6854 2.9736
H16 3.3641 3.2192 2.2089 2.2353 3.3246 2.6956 1.0997 4.2893 3.7522 4.2223 2.7185 2.9736 3.6854 1.7727 4.3911 3.4134 2.4160 2.4113
H17 3.3641 2.2089 3.2192 2.6956 1.0997 2.2353 3.3246 3.7522 4.2893 2.7185 4.2223 3.6854 2.9736 4.3911 1.7727 3.4134 2.4113 2.4160
H18 3.3641 2.2089 3.2192 1.0997 2.6956 3.3246 2.2353 4.2893 3.7522 2.7185 4.2223 1.7727 4.3911 2.9736 3.6854 2.4160 2.4113 3.4134
H19 3.3641 3.2192 2.2089 3.3246 2.2353 1.0997 2.6956 3.7522 4.2893 4.2223 2.7185 4.3911 1.7727 3.6854 2.9736 2.4113 2.4160 3.4134
Maximum atom distance is 4.9305Å 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 101.538 C1 C2 C5 101.538
C1 C3 C6 101.538 C1 C3 C7 101.538
C2 C1 C3 94.406 C2 C4 C7 103.084
C2 C5 C6 103.084 C3 C6 C5 103.084
C3 C7 C4 103.084 C4 C2 C5 108.461
C6 C3 C7 108.461
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 116.211 C1 C3 H11 116.211
C2 C1 H8 113.288 C2 C1 H9 113.288
C2 C4 H12 110.797 C2 C4 H18 111.943
C2 C5 H15 110.797 C2 C5 H17 111.943
C3 C1 H8 113.288 C3 C1 H9 113.288
C3 C6 H13 110.797 C3 C6 H19 111.943
C3 C7 H14 110.797 C3 C7 H16 111.943
C4 C2 H10 113.854 C4 C7 H14 111.069
C4 C7 H16 112.760 C5 C2 H10 113.854
C5 C6 H13 111.069 C5 C6 H19 112.760
C6 C3 H11 113.854 C6 C5 H15 111.069
C6 C5 H17 112.760 C7 C3 H11 113.854
C7 C4 H12 111.069 C7 C4 H18 112.760
H8 C1 H9 108.829 H12 C4 H18 107.241
H13 C6 H19 107.241 H14 C7 H16 107.241
H15 C5 H17 107.241

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