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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

B3PW91/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3934   0.0000 0.0000 1.3934
C2 0.0000 1.1349 0.3419   0.0000 1.1349 0.3419
C3 0.0000 -1.1349 0.3419   0.0000 -1.1349 0.3419
C4 1.2553 0.7825 -0.4950   1.2553 0.7825 -0.4950
C5 -1.2553 0.7825 -0.4950   -1.2553 0.7825 -0.4950
C6 -1.2553 -0.7825 -0.4950   -1.2553 -0.7825 -0.4950
C7 1.2553 -0.7825 -0.4950   1.2553 -0.7825 -0.4950
H8 -0.8929 0.0000 2.0293   -0.8929 0.0000 2.0293
H9 0.8929 0.0000 2.0293   0.8929 0.0000 2.0293
H10 0.0000 2.1566 0.7322   0.0000 2.1566 0.7322
H11 0.0000 -2.1566 0.7322   0.0000 -2.1566 0.7322
H12 2.1625 1.1775 -0.0217   2.1625 1.1775 -0.0217
H13 -2.1625 -1.1775 -0.0217   -2.1625 -1.1775 -0.0217
H14 2.1625 -1.1775 -0.0217   2.1625 -1.1775 -0.0217
H15 -2.1625 1.1775 -0.0217   -2.1625 1.1775 -0.0217
H16 1.2024 -1.2045 -1.5051   1.2024 -1.2045 -1.5051
H17 -1.2024 1.2045 -1.5051   -1.2024 1.2045 -1.5051
H18 1.2024 1.2045 -1.5051   1.2024 1.2045 -1.5051
H19 -1.2024 -1.2045 -1.5051   -1.2024 -1.2045 -1.5051
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19
C1 1.5471 1.5471 2.3988 2.3988 2.3988 2.3988 1.0963 1.0963 2.2557 2.2557 2.8400 2.8400 2.8400 2.8400 3.3612 3.3612 3.3612 3.3612
C2 1.5471 2.2698 1.5493 1.5493 2.4398 2.4398 2.2209 2.2209 1.0937 3.3145 2.1933 3.1868 3.1868 2.1933 3.2140 2.2050 2.2050 3.2140
C3 1.5471 2.2698 2.4398 2.4398 1.5493 1.5493 2.2209 2.2209 3.3145 1.0937 3.1868 2.1933 2.1933 3.1868 2.2050 3.2140 3.2140 2.2050
C4 2.3988 1.5493 2.4398 2.5107 2.9585 1.5650 3.4058 2.6675 2.2293 3.4234 1.0968 3.9683 2.2110 3.4730 2.2296 2.6905 1.0960 3.3180
C5 2.3988 1.5493 2.4398 2.5107 1.5650 2.9585 2.6675 3.4058 2.2293 3.4234 3.4730 2.2110 3.9683 1.0968 3.3180 1.0960 2.6905 2.2296
C6 2.3988 2.4398 1.5493 2.9585 1.5650 2.5107 2.6675 3.4058 3.4234 2.2293 3.9683 1.0968 3.4730 2.2110 2.6905 2.2296 3.3180 1.0960
C7 2.3988 2.4398 1.5493 1.5650 2.9585 2.5107 3.4058 2.6675 3.4234 2.2293 2.2110 3.4730 1.0968 3.9683 1.0960 3.3180 2.2296 2.6905
H8 1.0963 2.2209 2.2209 3.4058 2.6675 2.6675 3.4058 1.7859 2.6704 2.6704 3.8638 2.6842 3.8638 2.6842 4.2817 3.7468 4.2817 3.7468
H9 1.0963 2.2209 2.2209 2.6675 3.4058 3.4058 2.6675 1.7859 2.6704 2.6704 2.6842 3.8638 2.6842 3.8638 3.7468 4.2817 3.7468 4.2817
H10 2.2557 1.0937 3.3145 2.2293 2.2293 3.4234 3.4234 2.6704 2.6704 4.3132 2.4906 4.0449 4.0449 2.4906 4.2128 2.7124 2.7124 4.2128
H11 2.2557 3.3145 1.0937 3.4234 3.4234 2.2293 2.2293 2.6704 2.6704 4.3132 4.0449 2.4906 2.4906 4.0449 2.7124 4.2128 4.2128 2.7124
H12 2.8400 2.1933 3.1868 1.0968 3.4730 3.9683 2.2110 3.8638 2.6842 2.4906 4.0449 4.9246 2.3551 4.3250 2.9659 3.6774 1.7672 4.3814
H13 2.8400 3.1868 2.1933 3.9683 2.2110 1.0968 3.4730 2.6842 3.8638 4.0449 2.4906 4.9246 4.3250 2.3551 3.6774 2.9659 4.3814 1.7672
H14 2.8400 3.1868 2.1933 2.2110 3.9683 3.4730 1.0968 3.8638 2.6842 4.0449 2.4906 2.3551 4.3250 4.9246 1.7672 4.3814 2.9659 3.6774
H15 2.8400 2.1933 3.1868 3.4730 1.0968 2.2110 3.9683 2.6842 3.8638 2.4906 4.0449 4.3250 2.3551 4.9246 4.3814 1.7672 3.6774 2.9659
H16 3.3612 3.2140 2.2050 2.2296 3.3180 2.6905 1.0960 4.2817 3.7468 4.2128 2.7124 2.9659 3.6774 1.7672 4.3814 3.4038 2.4090 2.4047
H17 3.3612 2.2050 3.2140 2.6905 1.0960 2.2296 3.3180 3.7468 4.2817 2.7124 4.2128 3.6774 2.9659 4.3814 1.7672 3.4038 2.4047 2.4090
H18 3.3612 2.2050 3.2140 1.0960 2.6905 3.3180 2.2296 4.2817 3.7468 2.7124 4.2128 1.7672 4.3814 2.9659 3.6774 2.4090 2.4047 3.4038
H19 3.3612 3.2140 2.2050 3.3180 2.2296 1.0960 2.6905 3.7468 4.2817 4.2128 2.7124 4.3814 1.7672 3.6774 2.9659 2.4047 2.4090 3.4038
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 101.552 C1 C2 C5 101.552
C1 C3 C6 101.552 C1 C3 C7 101.552
C2 C1 C3 94.371 C2 C4 C7 103.147
C2 C5 C6 103.147 C3 C6 C5 103.147
C3 C7 C4 103.147 C4 C2 C5 108.239
C6 C3 C7 108.239
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 116.282 C1 C3 H11 116.282
C2 C1 H8 113.220 C2 C1 H9 113.220
C2 C4 H12 110.803 C2 C4 H18 111.782
C2 C5 H15 110.803 C2 C5 H17 111.782
C3 C1 H8 113.220 C3 C1 H9 113.220
C3 C6 H13 110.803 C3 C6 H19 111.782
C3 C7 H14 110.803 C3 C7 H16 111.782
C4 C2 H10 113.904 C4 C7 H14 111.111
C4 C7 H16 112.647 C5 C2 H10 113.904
C5 C6 H13 111.111 C5 C6 H19 112.647
C6 C3 H11 113.904 C6 C5 H15 111.111
C6 C5 H17 112.647 C7 C3 H11 113.904
C7 C4 H12 111.111 C7 C4 H18 112.647
H8 C1 H9 109.084 H12 C4 H18 107.395
H13 C6 H19 107.395 H14 C7 H16 107.395
H15 C5 H17 107.395

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