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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

HF/daug-cc-pVTZ


Point group is D3
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2916   1.2916 0.0000 0.0000
C2 0.0000 0.0000 -1.2916   -1.2916 0.0000 0.0000
C3 -0.0442 1.4415 0.7735   0.7735 -0.9818 1.0564
C4 1.2705 -0.6825 0.7735   0.7735 1.4057 0.3221
C5 -1.2263 -0.7590 0.7735   0.7735 -0.4239 -1.3785
C6 0.0442 1.4415 -0.7735   -0.7735 -0.9152 1.1145
C7 -1.2705 -0.6825 -0.7735   -0.7735 -0.5076 -1.3499
C8 1.2263 -0.7590 -0.7735   -0.7735 1.4228 0.2353
H9 0.0000 0.0000 2.3761   2.3761 0.0000 0.0000
H10 0.0000 0.0000 -2.3761   -2.3761 0.0000 0.0000
H11 0.7711 2.0129 1.2028   1.2028 -0.7439 2.0231
H12 -0.9614 1.9170 1.1034   1.1034 -1.9853 0.8109
H13 1.3577 -1.6742 1.2028   1.2028 2.1240 -0.3673
H14 2.1409 -0.1259 1.1034   1.1034 1.6949 1.3139
H15 -2.1287 -0.3387 1.2028   1.2028 -1.3801 -1.6557
H16 -1.1795 -1.7911 1.1034   1.1034 0.2904 -2.1248
H17 -0.7711 2.0129 -1.2028   -1.2028 -1.9051 1.0083
H18 0.9614 1.9170 -1.1034   -1.1034 -0.5375 2.0761
H19 -1.3577 -1.6742 -1.2028   -1.2028 0.0793 -2.1540
H20 -2.1409 -0.1259 -1.1034   -1.1034 -1.5293 -1.5035
H21 2.1287 -0.3387 -1.2028   -1.2028 1.8258 1.1457
H22 1.1795 -1.7911 -1.1034   -1.1034 2.0667 -0.5726
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 2.5831 1.5324 1.5324 1.5324 2.5188 2.5188 2.5188 1.0845 3.6676 2.1573 2.1528 2.1573 2.1528 2.1573 2.1528 3.2967 3.2148 3.2967 3.2148 3.2967 3.2148
C2 2.5831 2.5188 2.5188 2.5188 1.5324 1.5324 1.5324 3.6676 1.0845 3.2967 3.2148 3.2967 3.2148 3.2967 3.2148 2.1573 2.1528 2.1573 2.1528 2.1573 2.1528
C3 1.5324 2.5188 2.4979 2.4979 1.5496 2.8997 2.9749 2.1559 3.4641 1.0842 1.0845 3.4434 2.7093 2.7746 3.4420 2.1819 2.1818 3.9164 3.2211 3.4346 3.9332
C4 1.5324 2.5188 2.4979 2.4979 2.8997 2.9749 1.5496 2.1559 3.4641 2.7746 3.4420 1.0842 1.0845 3.4434 2.7093 3.9164 3.2211 3.4346 3.9332 2.1819 2.1818
C5 1.5324 2.5188 2.4979 2.4979 2.9749 1.5496 2.8997 2.1559 3.4641 3.4434 2.7093 2.7746 3.4420 1.0842 1.0845 3.4346 3.9332 2.1819 2.1818 3.9164 3.2211
C6 2.5188 1.5324 1.5496 2.8997 2.9749 2.4979 2.4979 3.4641 2.1559 2.1819 2.1818 3.9164 3.2211 3.4346 3.9332 1.0842 1.0845 3.4434 2.7093 2.7746 3.4420
C7 2.5188 1.5324 2.8997 2.9749 1.5496 2.4979 2.4979 3.4641 2.1559 3.9164 3.2211 3.4346 3.9332 2.1819 2.1818 2.7746 3.4420 1.0842 1.0845 3.4434 2.7093
C8 2.5188 1.5324 2.9749 1.5496 2.8997 2.4979 2.4979 3.4641 2.1559 3.4346 3.9332 2.1819 2.1818 3.9164 3.2211 3.4434 2.7093 2.7746 3.4420 1.0842 1.0845
H9 1.0845 3.6676 2.1559 2.1559 2.1559 3.4641 3.4641 3.4641 4.7521 2.4541 2.4938 2.4541 2.4938 2.4541 2.4938 4.1779 4.0873 4.1779 4.0873 4.1779 4.0873
H10 3.6676 1.0845 3.4641 3.4641 3.4641 2.1559 2.1559 2.1559 4.7521 4.1779 4.0873 4.1779 4.0873 4.1779 4.0873 2.4541 2.4938 2.4541 2.4938 2.4541 2.4938
H11 2.1573 3.2967 1.0842 2.7746 3.4434 2.1819 3.9164 3.4346 2.4541 4.1779 1.7380 3.7334 2.5418 3.7334 4.2760 2.8574 2.3160 4.8901 4.2863 3.6276 4.4671
H12 2.1528 3.2148 1.0845 3.4420 2.7093 2.1818 3.2211 3.9332 2.4938 4.0873 1.7380 4.2760 3.7145 2.5418 3.7145 2.3160 2.9270 4.2863 3.2303 4.4671 4.8170
H13 2.1573 3.2967 3.4434 1.0842 2.7746 3.9164 3.4346 2.1819 2.4541 4.1779 3.7334 4.2760 1.7380 3.7334 2.5418 4.8901 4.2863 3.6276 4.4671 2.8574 2.3160
H14 2.1528 3.2148 2.7093 1.0845 3.4420 3.2211 3.9332 2.1818 2.4938 4.0873 2.5418 3.7145 1.7380 4.2760 3.7145 4.2863 3.2303 4.4671 4.8170 2.3160 2.9270
H15 2.1573 3.2967 2.7746 3.4434 1.0842 3.4346 2.1819 3.9164 2.4541 4.1779 3.7334 2.5418 3.7334 4.2760 1.7380 3.6276 4.4671 2.8574 2.3160 4.8901 4.2863
H16 2.1528 3.2148 3.4420 2.7093 1.0845 3.9332 2.1818 3.2211 2.4938 4.0873 4.2760 3.7145 2.5418 3.7145 1.7380 4.4671 4.8170 2.3160 2.9270 4.2863 3.2303
H17 3.2967 2.1573 2.1819 3.9164 3.4346 1.0842 2.7746 3.4434 4.1779 2.4541 2.8574 2.3160 4.8901 4.2863 3.6276 4.4671 1.7380 3.7334 2.5418 3.7334 4.2760
H18 3.2148 2.1528 2.1818 3.2211 3.9332 1.0845 3.4420 2.7093 4.0873 2.4938 2.3160 2.9270 4.2863 3.2303 4.4671 4.8170 1.7380 4.2760 3.7145 2.5418 3.7145
H19 3.2967 2.1573 3.9164 3.4346 2.1819 3.4434 1.0842 2.7746 4.1779 2.4541 4.8901 4.2863 3.6276 4.4671 2.8574 2.3160 3.7334 4.2760 1.7380 3.7334 2.5418
H20 3.2148 2.1528 3.2211 3.9332 2.1818 2.7093 1.0845 3.4420 4.0873 2.4938 4.2863 3.2303 4.4671 4.8170 2.3160 2.9270 2.5418 3.7145 1.7380 4.2760 3.7145
H21 3.2967 2.1573 3.4346 2.1819 3.9164 2.7746 3.4434 1.0842 4.1779 2.4541 3.6276 4.4671 2.8574 2.3160 4.8901 4.2863 3.7334 2.5418 3.7334 4.2760 1.7380
H22 3.2148 2.1528 3.9332 2.1818 3.2211 3.4420 2.7093 1.0845 4.0873 2.4938 4.4671 4.8170 2.3160 2.9270 4.2863 3.2303 4.2760 3.7145 2.5418 3.7145 1.7380
Maximum atom distance is 4.8901Å between atoms H11 and H19.
picture of Bicyclo[2.2.2]octane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C6 109.624 C1 C4 C8 109.624
C1 C5 C7 109.624 C2 C6 C3 109.624
C2 C7 C5 109.624 C2 C8 C4 109.624
C3 C1 C4 109.183 C3 C1 C5 109.183
C4 C1 C5 109.183 C6 C2 C7 109.183
C6 C2 C8 109.183 C7 C2 C8 109.183
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 109.890 C1 C3 H12 109.513
C1 C4 H13 109.890 C1 C4 H14 109.513
C1 C5 H15 109.890 C1 C5 H17 71.863
C2 C6 H17 109.890 C2 C6 H18 109.513
C2 C7 H19 109.890 C2 C7 H20 109.513
C2 C8 H21 109.890 C2 C8 H22 109.513
C3 C1 H9 109.758 C3 C6 H17 110.633
C3 C6 H18 110.604 C4 C1 H9 109.758
C4 C8 H21 110.633 C4 C8 H22 110.604
C5 C1 H9 109.758 C5 C7 H19 110.633
C5 C7 H20 110.604 C6 C2 H10 109.758
C6 C3 H11 110.633 C6 C3 H12 110.604
C7 C2 H10 109.758 C7 C5 H15 110.633
C7 C5 H16 110.604 C8 C2 H10 109.758
C8 C4 H13 110.633 C8 C4 H14 110.604
H11 C3 H12 106.527 H13 C4 H14 106.527
H15 C5 H16 106.527 H17 C6 H18 106.527
H19 C7 H20 106.527 H21 C8 H22 106.527

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