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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

B3LYP/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3894   0.0000 0.0000 1.3894
C2 0.0000 1.1341 0.3401   0.0000 1.1341 0.3401
C3 0.0000 -1.1341 0.3401   0.0000 -1.1341 0.3401
C4 1.2568 0.7832 -0.4937   1.2568 0.7832 -0.4937
C5 -1.2568 0.7832 -0.4937   -1.2568 0.7832 -0.4937
C6 -1.2568 -0.7832 -0.4937   -1.2568 -0.7832 -0.4937
C7 1.2568 -0.7832 -0.4937   1.2568 -0.7832 -0.4937
H8 -0.8912 0.0000 2.0279   -0.8912 0.0000 2.0279
H9 0.8912 0.0000 2.0279   0.8912 0.0000 2.0279
H10 0.0000 2.1559 0.7311   0.0000 2.1559 0.7311
H11 0.0000 -2.1559 0.7311   0.0000 -2.1559 0.7311
H12 2.1618 1.1778 -0.0183   2.1618 1.1778 -0.0183
H13 -2.1618 -1.1778 -0.0183   -2.1618 -1.1778 -0.0183
H14 2.1618 -1.1778 -0.0183   2.1618 -1.1778 -0.0183
H15 -2.1618 1.1778 -0.0183   -2.1618 1.1778 -0.0183
H16 1.2098 -1.2063 -1.5031   1.2098 -1.2063 -1.5031
H17 -1.2098 1.2063 -1.5031   -1.2098 1.2063 -1.5031
H18 1.2098 1.2063 -1.5031   1.2098 1.2063 -1.5031
H19 -1.2098 -1.2063 -1.5031   -1.2098 -1.2063 -1.5031
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19
C1 1.5451 1.5451 2.3957 2.3957 2.3957 2.3957 1.0963 1.0963 2.2542 2.2542 2.8359 2.8359 2.8359 2.8359 3.3594 3.3594 3.3594 3.3594
C2 1.5451 2.2682 1.5485 1.5485 2.4394 2.4394 2.2202 2.2202 1.0941 3.3132 2.1918 3.1854 3.1854 2.1918 3.2154 2.2059 2.2059 3.2154
C3 1.5451 2.2682 2.4394 2.4394 1.5485 1.5485 2.2202 2.2202 3.3132 1.0941 3.1854 2.1918 2.1918 3.1854 2.2059 3.2154 3.2154 2.2059
C4 2.3957 1.5485 2.4394 2.5136 2.9617 1.5664 3.4038 2.6656 2.2280 3.4232 1.0958 3.9697 2.2115 3.4740 2.2314 2.6985 1.0955 3.3258
C5 2.3957 1.5485 2.4394 2.5136 1.5664 2.9617 2.6656 3.4038 2.2280 3.4232 3.4740 2.2115 3.9697 1.0958 3.3258 1.0955 2.6985 2.2314
C6 2.3957 2.4394 1.5485 2.9617 1.5664 2.5136 2.6656 3.4038 3.4232 2.2280 3.9697 1.0958 3.4740 2.2115 2.6985 2.2314 3.3258 1.0955
C7 2.3957 2.4394 1.5485 1.5664 2.9617 2.5136 3.4038 2.6656 3.4232 2.2280 2.2115 3.4740 1.0958 3.9697 1.0955 3.3258 2.2314 2.6985
H8 1.0963 2.2202 2.2202 3.4038 2.6656 2.6656 3.4038 1.7825 2.6691 2.6691 3.8594 2.6811 3.8594 2.6811 4.2822 3.7449 4.2822 3.7449
H9 1.0963 2.2202 2.2202 2.6656 3.4038 3.4038 2.6656 1.7825 2.6691 2.6691 2.6811 3.8594 2.6811 3.8594 3.7449 4.2822 3.7449 4.2822
H10 2.2542 1.0941 3.3132 2.2280 2.2280 3.4232 3.4232 2.6691 2.6691 4.3118 2.4883 4.0433 4.0433 2.4883 4.2142 2.7124 2.7124 4.2142
H11 2.2542 3.3132 1.0941 3.4232 3.4232 2.2280 2.2280 2.6691 2.6691 4.3118 4.0433 2.4883 2.4883 4.0433 2.7124 4.2142 4.2142 2.7124
H12 2.8359 2.1918 3.1854 1.0958 3.4740 3.9697 2.2115 3.8594 2.6811 2.4883 4.0433 4.9237 2.3556 4.3236 2.9656 3.6842 1.7640 4.3882
H13 2.8359 3.1854 2.1918 3.9697 2.2115 1.0958 3.4740 2.6811 3.8594 4.0433 2.4883 4.9237 4.3236 2.3556 3.6842 2.9656 4.3882 1.7640
H14 2.8359 3.1854 2.1918 2.2115 3.9697 3.4740 1.0958 3.8594 2.6811 4.0433 2.4883 2.3556 4.3236 4.9237 1.7640 4.3882 2.9656 3.6842
H15 2.8359 2.1918 3.1854 3.4740 1.0958 2.2115 3.9697 2.6811 3.8594 2.4883 4.0433 4.3236 2.3556 4.9237 4.3882 1.7640 3.6842 2.9656
H16 3.3594 3.2154 2.2059 2.2314 3.3258 2.6985 1.0955 4.2822 3.7449 4.2142 2.7124 2.9656 3.6842 1.7640 4.3882 3.4169 2.4127 2.4196
H17 3.3594 2.2059 3.2154 2.6985 1.0955 2.2314 3.3258 3.7449 4.2822 2.7124 4.2142 3.6842 2.9656 4.3882 1.7640 3.4169 2.4196 2.4127
H18 3.3594 2.2059 3.2154 1.0955 2.6985 3.3258 2.2314 4.2822 3.7449 2.7124 4.2142 1.7640 4.3882 2.9656 3.6842 2.4127 2.4196 3.4169
H19 3.3594 3.2154 2.2059 3.3258 2.2314 1.0955 2.6985 3.7449 4.2822 4.2142 2.7124 4.3882 1.7640 3.6842 2.9656 2.4196 2.4127 3.4169
Maximum atom distance is 4.9237Å 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 101.499 C1 C2 C5 101.499
C1 C3 C6 101.499 C1 C3 C7 101.499
C2 C1 C3 94.445 C2 C4 C7 103.098
C2 C5 C6 103.098 C3 C6 C5 103.098
C3 C7 C4 103.098 C4 C2 C5 108.506
C6 C3 C7 108.506
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 116.283 C1 C3 H11 116.283
C2 C1 H8 113.297 C2 C1 H9 113.297
C2 C4 H12 110.800 C2 C4 H18 111.950
C2 C5 H15 110.800 C2 C5 H17 111.950
C3 C1 H8 113.297 C3 C1 H9 113.297
C3 C6 H13 110.800 C3 C6 H19 111.950
C3 C7 H14 110.800 C3 C7 H16 111.950
C4 C2 H10 113.834 C4 C7 H14 111.106
C4 C7 H16 112.722 C5 C2 H10 113.834
C5 C6 H13 111.106 C5 C6 H19 112.722
C6 C3 H11 113.834 C6 C5 H15 111.106
C6 C5 H17 112.722 C7 C3 H11 113.834
C7 C4 H12 111.106 C7 C4 H18 112.722
H8 C1 H9 108.771 H12 C4 H18 107.221
H13 C6 H19 107.221 H14 C7 H16 107.221
H15 C5 H17 107.221

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