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Geometry for C8H14 (Bicyclo[2.2.2]octane) 1A1' D3H

1910171554
InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+ INChIKey=GPRLTFBKWDERLU-OCAPTIKFSA-N

MP2=FULL/6-31G(2df,p)


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2869   1.2869 0.0000 0.0000
C2 0.0000 0.0000 -1.2869   -1.2869 0.0000 0.0000
C3 -0.1289 1.4266 0.7601   0.7601 -0.9119 1.1046
C4 1.2999 -0.6016 0.7601   0.7601 1.4126 0.2375
C5 -1.1710 -0.8249 0.7601   0.7601 -0.5006 -1.3421
C6 0.1289 1.4266 -0.7601   -0.7601 -0.6992 1.2502
C7 -1.2999 -0.6016 -0.7601   -0.7601 -0.7331 -1.2306
C8 1.1710 -0.8249 -0.7601   -0.7601 1.4322 -0.0196
H9 0.0000 0.0000 2.3787   2.3787 0.0000 0.0000
H10 0.0000 0.0000 -2.3787   -2.3787 0.0000 0.0000
H11 0.5784 2.0827 1.2697   1.2697 -0.6987 2.0455
H12 -1.1295 1.8048 0.9806   0.9806 -1.9513 0.8517
H13 1.5145 -1.5423 1.2697   1.2697 2.1208 -0.4177
H14 2.1277 0.0757 0.9806   0.9806 1.7133 1.2640
H15 -2.0929 -0.5404 1.2697   1.2697 -1.4221 -1.6278
H16 -0.9983 -1.8805 0.9806   0.9806 0.2380 -2.1157
H17 -0.5784 2.0827 -1.2697   -1.2697 -1.6534 1.3923
H18 1.1295 1.8048 -0.9806   -0.9806 -0.0870 2.1273
H19 -1.5145 -1.5423 -1.2697   -1.2697 -0.3790 -2.1280
H20 -2.1277 0.0757 -0.9806   -0.9806 -1.7988 -1.1390
H21 2.0929 -0.5404 -1.2697   -1.2697 2.0324 0.7358
H22 0.9983 -1.8805 -0.9806   -0.9806 1.8858 -0.9883
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22
C1 2.5739 1.5262 1.5262 1.5262 2.4984 2.4984 2.4984 1.0918 3.6657 2.1616 2.1510 2.1616 2.1510 2.1616 2.1510 3.3480 3.1104 3.3480 3.1104 3.3480 3.1104
C2 2.5739 2.4984 2.4984 2.4984 1.5262 1.5262 1.5262 3.6657 1.0918 3.3480 3.1104 3.3480 3.1104 3.3480 3.1104 2.1616 2.1510 2.1616 2.1510 2.1616 2.1510
C3 1.5262 2.4984 2.4810 2.4810 1.5418 2.7920 3.0116 2.1614 3.4502 1.0912 1.0921 3.4314 2.6393 2.8260 3.4266 2.1801 2.1809 3.8541 2.9749 3.5952 3.9035
C4 1.5262 2.4984 2.4810 2.4810 2.7920 3.0116 1.5418 2.1614 3.4502 2.8260 3.4266 1.0912 1.0921 3.4314 2.6393 3.8541 2.9749 3.5952 3.9035 2.1801 2.1809
C5 1.5262 2.4984 2.4810 2.4810 3.0116 1.5418 2.7920 2.1614 3.4502 3.4314 2.6393 2.8260 3.4266 1.0912 1.0921 3.5952 3.9035 2.1801 2.1809 3.8541 2.9749
C6 2.4984 1.5262 1.5418 2.7920 3.0116 2.4810 2.4810 3.4502 2.1614 2.1801 2.1809 3.8541 2.9749 3.5952 3.9035 1.0912 1.0921 3.4314 2.6393 2.8260 3.4266
C7 2.4984 1.5262 2.7920 3.0116 1.5418 2.4810 2.4810 3.4502 2.1614 3.8541 2.9749 3.5952 3.9035 2.1801 2.1809 2.8260 3.4266 1.0912 1.0921 3.4314 2.6393
C8 2.4984 1.5262 3.0116 1.5418 2.7920 2.4810 2.4810 3.4502 2.1614 3.5952 3.9035 2.1801 2.1809 3.8541 2.9749 3.4314 2.6393 2.8260 3.4266 1.0912 1.0921
H9 1.0918 3.6657 2.1614 2.1614 2.1614 3.4502 3.4502 3.4502 4.7575 2.4294 2.5471 2.4294 2.5471 2.4294 2.5471 4.2407 3.9772 4.2407 3.9772 4.2407 3.9772
H10 3.6657 1.0918 3.4502 3.4502 3.4502 2.1614 2.1614 2.1614 4.7575 4.2407 3.9772 4.2407 3.9772 4.2407 3.9772 2.4294 2.5471 2.4294 2.5471 2.4294 2.5471
H11 2.1616 3.3480 1.0912 2.8260 3.4314 2.1801 3.8541 3.5952 2.4294 4.2407 1.7543 3.7439 2.5518 3.7439 4.2751 2.7906 2.3334 4.8959 4.0516 3.9526 4.5768
H12 2.1510 3.1104 1.0921 3.4266 2.6393 2.1809 2.9749 3.9035 2.5471 3.9772 1.7543 4.2751 3.6877 2.5518 3.6877 2.3334 2.9914 4.0516 2.7986 4.5768 4.6856
H13 2.1616 3.3480 3.4314 1.0912 2.8260 3.8541 3.5952 2.1801 2.4294 4.2407 3.7439 4.2751 1.7543 3.7439 2.5518 4.8959 4.0516 3.9526 4.5768 2.7906 2.3334
H14 2.1510 3.1104 2.6393 1.0921 3.4266 2.9749 3.9035 2.1809 2.5471 3.9772 2.5518 3.6877 1.7543 4.2751 3.6877 4.0516 2.7986 4.5768 4.6856 2.3334 2.9914
H15 2.1616 3.3480 2.8260 3.4314 1.0912 3.5952 2.1801 3.8541 2.4294 4.2407 3.7439 2.5518 3.7439 4.2751 1.7543 3.9526 4.5768 2.7906 2.3334 4.8959 4.0516
H16 2.1510 3.1104 3.4266 2.6393 1.0921 3.9035 2.1809 2.9749 2.5471 3.9772 4.2751 3.6877 2.5518 3.6877 1.7543 4.5768 4.6856 2.3334 2.9914 4.0516 2.7986
H17 3.3480 2.1616 2.1801 3.8541 3.5952 1.0912 2.8260 3.4314 4.2407 2.4294 2.7906 2.3334 4.8959 4.0516 3.9526 4.5768 1.7543 3.7439 2.5518 3.7439 4.2751
H18 3.1104 2.1510 2.1809 2.9749 3.9035 1.0921 3.4266 2.6393 3.9772 2.5471 2.3334 2.9914 4.0516 2.7986 4.5768 4.6856 1.7543 4.2751 3.6877 2.5518 3.6877
H19 3.3480 2.1616 3.8541 3.5952 2.1801 3.4314 1.0912 2.8260 4.2407 2.4294 4.8959 4.0516 3.9526 4.5768 2.7906 2.3334 3.7439 4.2751 1.7543 3.7439 2.5518
H20 3.1104 2.1510 2.9749 3.9035 2.1809 2.6393 1.0921 3.4266 3.9772 2.5471 4.0516 2.7986 4.5768 4.6856 2.3334 2.9914 2.5518 3.6877 1.7543 4.2751 3.6877
H21 3.3480 2.1616 3.5952 2.1801 3.8541 2.8260 3.4314 1.0912 4.2407 2.4294 3.9526 4.5768 2.7906 2.3334 4.8959 4.0516 3.7439 2.5518 3.7439 4.2751 1.7543
H22 3.1104 2.1510 3.9035 2.1809 2.9749 3.4266 2.6393 1.0921 3.9772 2.5471 4.5768 4.6856 2.3334 2.9914 4.0516 2.7986 4.2751 3.6877 2.5518 3.6877 1.7543
Maximum atom distance is 4.8959Å between atoms H15 and H21.
picture of Bicyclo[2.2.2]octane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 109.040 C1 C4 C8 109.040
C1 C5 C7 109.040 C2 C6 C3 109.040
C2 C7 C5 109.040 C2 C8 C4 109.040
C3 C1 C4 108.738 C3 C1 C5 108.738
C4 C1 C5 108.738 C6 C2 C7 108.738
C6 C2 C8 108.738 C7 C2 C8 108.738
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.246 C1 C3 H12 109.354
C1 C4 H13 110.246 C1 C4 H14 109.354
C1 C5 H15 110.246 C1 C5 H17 68.365
C2 C6 H17 110.246 C2 C6 H18 109.354
C2 C7 H19 110.246 C2 C7 H20 109.354
C2 C8 H21 110.246 C2 C8 H22 109.354
C3 C1 H9 110.195 C3 C6 H17 110.618
C3 C6 H18 110.626 C4 C1 H9 110.195
C4 C8 H21 110.618 C4 C8 H22 110.626
C5 C1 H9 110.195 C5 C7 H19 110.618
C5 C7 H20 110.626 C6 C2 H10 110.195
C6 C3 H11 110.618 C6 C3 H12 110.626
C7 C2 H10 110.195 C7 C5 H15 110.618
C7 C5 H16 110.626 C8 C2 H10 110.195
C8 C4 H13 110.618 C8 C4 H14 110.626
H11 C3 H12 106.936 H13 C4 H14 106.936
H15 C5 H16 106.936 H17 C6 H18 106.936
H19 C7 H20 106.936 H21 C8 H22 106.936

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