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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

B2PLYP/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 1.3853   0.0000 0.0000 1.3853
C2 0.0000 1.1307 0.3396   0.0000 1.1307 0.3396
C3 0.0000 -1.1307 0.3396   0.0000 -1.1307 0.3396
C4 1.2510 0.7805 -0.4925   1.2510 0.7805 -0.4925
C5 -1.2510 0.7805 -0.4925   -1.2510 0.7805 -0.4925
C6 -1.2510 -0.7805 -0.4925   -1.2510 -0.7805 -0.4925
C7 1.2510 -0.7805 -0.4925   1.2510 -0.7805 -0.4925
H8 -0.8908 0.0000 2.0224   -0.8908 0.0000 2.0224
H9 0.8908 0.0000 2.0224   0.8908 0.0000 2.0224
H10 0.0000 2.1515 0.7299   0.0000 2.1515 0.7299
H11 0.0000 -2.1515 0.7299   0.0000 -2.1515 0.7299
H12 2.1552 1.1738 -0.0175   2.1552 1.1738 -0.0175
H13 -2.1552 -1.1738 -0.0175   -2.1552 -1.1738 -0.0175
H14 2.1552 -1.1738 -0.0175   2.1552 -1.1738 -0.0175
H15 -2.1552 1.1738 -0.0175   -2.1552 1.1738 -0.0175
H16 1.2027 -1.2033 -1.5005   1.2027 -1.2033 -1.5005
H17 -1.2027 1.2033 -1.5005   -1.2027 1.2033 -1.5005
H18 1.2027 1.2033 -1.5005   1.2027 1.2033 -1.5005
H19 -1.2027 -1.2033 -1.5005   -1.2027 -1.2033 -1.5005
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19
C1 1.5401 1.5401 2.3875 2.3875 2.3875 2.3875 1.0952 1.0952 2.2492 2.2492 2.8267 2.8267 2.8267 2.8267 3.3500 3.3500 3.3500 3.3500
C2 1.5401 2.2614 1.5428 1.5428 2.4311 2.4311 2.2144 2.2144 1.0929 3.3054 2.1850 3.1754 3.1754 2.1850 3.2063 2.1995 2.1995 3.2063
C3 1.5401 2.2614 2.4311 2.4311 1.5428 1.5428 2.2144 2.2144 3.3054 1.0929 3.1754 2.1850 2.1850 3.1754 2.1995 3.2063 3.2063 2.1995
C4 2.3875 1.5428 2.4311 2.5021 2.9491 1.5610 3.3943 2.6577 2.2224 3.4141 1.0944 3.9557 2.2051 3.4616 2.2258 2.6862 1.0942 3.3125
C5 2.3875 1.5428 2.4311 2.5021 1.5610 2.9491 2.6577 3.3943 2.2224 3.4141 3.4616 2.2051 3.9557 1.0944 3.3125 1.0942 2.6862 2.2258
C6 2.3875 2.4311 1.5428 2.9491 1.5610 2.5021 2.6577 3.3943 3.4141 2.2224 3.9557 1.0944 3.4616 2.2051 2.6862 2.2258 3.3125 1.0942
C7 2.3875 2.4311 1.5428 1.5610 2.9491 2.5021 3.3943 2.6577 3.4141 2.2224 2.2051 3.4616 1.0944 3.9557 1.0942 3.3125 2.2258 2.6862
H8 1.0952 2.2144 2.2144 3.3943 2.6577 2.6577 3.3943 1.7816 2.6633 2.6633 3.8493 2.6716 3.8493 2.6716 4.2710 3.7358 4.2710 3.7358
H9 1.0952 2.2144 2.2144 2.6577 3.3943 3.3943 2.6577 1.7816 2.6633 2.6633 2.6716 3.8493 2.6716 3.8493 3.7358 4.2710 3.7358 4.2710
H10 2.2492 1.0929 3.3054 2.2224 2.2224 3.4141 3.4141 2.6633 2.6633 4.3031 2.4818 4.0325 4.0325 2.4818 4.2043 2.7056 2.7056 4.2043
H11 2.2492 3.3054 1.0929 3.4141 3.4141 2.2224 2.2224 2.6633 2.6633 4.3031 4.0325 2.4818 2.4818 4.0325 2.7056 4.2043 4.2043 2.7056
H12 2.8267 2.1850 3.1754 1.0944 3.4616 3.9557 2.2051 3.8493 2.6716 2.4818 4.0325 4.9083 2.3476 4.3104 2.9593 3.6710 1.7628 4.3733
H13 2.8267 3.1754 2.1850 3.9557 2.2051 1.0944 3.4616 2.6716 3.8493 4.0325 2.4818 4.9083 4.3104 2.3476 3.6710 2.9593 4.3733 1.7628
H14 2.8267 3.1754 2.1850 2.2051 3.9557 3.4616 1.0944 3.8493 2.6716 4.0325 2.4818 2.3476 4.3104 4.9083 1.7628 4.3733 2.9593 3.6710
H15 2.8267 2.1850 3.1754 3.4616 1.0944 2.2051 3.9557 2.6716 3.8493 2.4818 4.0325 4.3104 2.3476 4.9083 4.3733 1.7628 3.6710 2.9593
H16 3.3500 3.2063 2.1995 2.2258 3.3125 2.6862 1.0942 4.2710 3.7358 4.2043 2.7056 2.9593 3.6710 1.7628 4.3733 3.4026 2.4066 2.4055
H17 3.3500 2.1995 3.2063 2.6862 1.0942 2.2258 3.3125 3.7358 4.2710 2.7056 4.2043 3.6710 2.9593 4.3733 1.7628 3.4026 2.4055 2.4066
H18 3.3500 2.1995 3.2063 1.0942 2.6862 3.3125 2.2258 4.2710 3.7358 2.7056 4.2043 1.7628 4.3733 2.9593 3.6710 2.4066 2.4055 3.4026
H19 3.3500 3.2063 2.1995 3.3125 2.2258 1.0942 2.6862 3.7358 4.2710 4.2043 2.7056 4.3733 1.7628 3.6710 2.9593 2.4055 2.4066 3.4026
Maximum atom distance is 4.9083Å 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 101.511 C1 C2 C5 101.511
C1 C3 C6 101.511 C1 C3 C7 101.511
C2 C1 C3 94.474 C2 C4 C7 103.119
C2 C5 C6 103.119 C3 C6 C5 103.119
C3 C7 C4 103.119 C4 C2 C5 108.371
C6 C3 C7 108.371
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 116.316 C1 C3 H11 116.316
C2 C1 H8 113.264 C2 C1 H9 113.264
C2 C4 H12 110.748 C2 C4 H18 111.925
C2 C5 H15 110.748 C2 C5 H17 111.925
C3 C1 H8 113.264 C3 C1 H9 113.264
C3 C6 H13 110.748 C3 C6 H19 111.925
C3 C7 H14 110.748 C3 C7 H16 111.925
C4 C2 H10 113.867 C4 C7 H14 111.061
C4 C7 H16 112.730 C5 C2 H10 113.867
C5 C6 H13 111.061 C5 C6 H19 112.730
C6 C3 H11 113.867 C6 C5 H15 111.061
C6 C5 H17 112.730 C7 C3 H11 113.867
C7 C4 H12 111.061 C7 C4 H18 112.730
H8 C1 H9 108.857 H12 C4 H18 107.306
H13 C6 H19 107.306 H14 C7 H16 107.306
H15 C5 H17 107.306

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