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All results from a given calculation for C8H14 (Bicyclo[2.2.2]octane)

using model chemistry: MP2/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes D3 1A1

Conformer 1 (D3H)

Jump to S1C2
Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at MP2/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1
Energy calculated at MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-312.308691
Energy at 298.15K 
HF Energy-311.132431
Nuclear repulsion energy412.065726
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at MP2/aug-cc-pVDZ
ABC
0.08121 0.07871 0.07871

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is D3

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.295
C2 0.000 0.000 -1.295
C3 -0.106 1.437 0.769
C4 1.297 -0.627 0.769
C5 -1.191 -0.810 0.769
C6 0.106 1.437 -0.769
C7 -1.297 -0.627 -0.769
C8 1.191 -0.810 -0.769
H9 0.000 0.000 2.407
H10 0.000 0.000 -2.407
H11 0.738 2.038 1.179
H12 -1.044 1.936 1.204
H13 1.396 -1.659 1.179
H14 2.198 -0.064 1.204
H15 -2.134 -0.379 1.179
H16 -1.154 -1.872 1.204
H17 -0.738 2.038 -1.179
H18 1.044 1.936 -1.204
H19 -1.396 -1.659 -1.179
H20 -2.198 -0.064 -1.204
H21 2.134 -0.379 -1.179
H22 1.154 -1.872 -1.204

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
C12.58921.53331.53331.53332.51672.51672.51671.11273.70192.17082.20132.17082.20132.17082.20133.28893.32863.28893.32863.28893.3286
C22.58922.51672.51672.51671.53331.53331.53333.70191.11273.28893.32863.28893.32863.28893.32862.17082.20132.17082.20132.17082.2013
C31.53332.51672.49492.49491.55262.83613.01552.18143.48771.11441.14863.46432.78352.75353.49812.13472.33743.87803.24403.47984.0530
C41.53332.51672.49492.49492.83613.01551.55262.18143.48772.75353.49811.11441.14863.46432.78353.87803.24403.47984.05302.13472.3374
C51.53332.51672.49492.49493.01551.55262.83612.18143.48773.46432.78352.75353.49811.11441.14863.47984.05302.13472.33743.87803.2440
C62.51671.53331.55262.83613.01552.49492.49493.48772.18142.13472.33743.87803.24403.47984.05301.11441.14863.46432.78352.75353.4981
C72.51671.53332.83613.01551.55262.49492.49493.48772.18143.87803.24403.47984.05302.13472.33742.75353.49811.11441.14863.46432.7835
C82.51671.53333.01551.55262.83612.49492.49493.48772.18143.47984.05302.13472.33743.87803.24403.46432.78352.75353.49811.11441.1486
H91.11273.70192.18142.18142.18143.48773.48773.48774.81462.49162.50712.49162.50712.49162.50714.19044.22824.19044.22824.19044.2282
H103.70191.11273.48773.48773.48772.18142.18142.18144.81464.19044.22824.19044.22824.19044.22822.49162.50712.49162.50712.49162.5071
H112.17083.28891.11442.75353.46432.13473.87803.47982.49164.19041.78573.75462.55923.75464.34432.78212.40444.87634.32673.65394.5978
H122.20133.32861.14863.49812.78352.33743.24404.05302.50714.22821.78574.34433.80952.55923.80952.40443.18714.32673.33574.59785.0130
H132.17083.28893.46431.11442.75353.87803.47982.13472.49164.19043.75464.34431.78573.75462.55924.87634.32673.65394.59782.78212.4044
H142.20133.32862.78351.14863.49813.24404.05302.33742.50714.22822.55923.80951.78574.34433.80954.32673.33574.59785.01302.40443.1871
H152.17083.28892.75353.46431.11443.47982.13473.87802.49164.19043.75462.55923.75464.34431.78573.65394.59782.78212.40444.87634.3267
H162.20133.32863.49812.78351.14864.05302.33743.24402.50714.22824.34433.80952.55923.80951.78574.59785.01302.40443.18714.32673.3357
H173.28892.17082.13473.87803.47981.11442.75353.46434.19042.49162.78212.40444.87634.32673.65394.59781.78573.75462.55923.75464.3443
H183.32862.20132.33743.24404.05301.14863.49812.78354.22822.50712.40443.18714.32673.33574.59785.01301.78574.34433.80952.55923.8095
H193.28892.17083.87803.47982.13473.46431.11442.75354.19042.49164.87634.32673.65394.59782.78212.40443.75464.34431.78573.75462.5592
H203.32862.20133.24404.05302.33742.78351.14863.49814.22822.50714.32673.33574.59785.01302.40443.18712.55923.80951.78574.34433.8095
H213.28892.17083.47982.13473.87802.75353.46431.11444.19042.49163.65394.59782.78212.40444.87634.32673.75462.55923.75464.34431.7857
H223.32862.20134.05302.33743.24403.49812.78351.14864.22822.50714.59785.01302.40443.18714.32673.33574.34433.80952.55923.80951.7857

picture of Bicyclo[2.2.2]octane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 C6 109.281 C1 C3 H11 109.120
C1 C3 H12 109.495 C1 C4 C8 109.281
C1 C4 H13 109.120 C1 C4 H14 109.495
C1 C5 C7 109.281 C1 C5 H15 109.120
C1 C5 H17 70.038 C2 C6 C3 109.281
C2 C6 H17 109.120 C2 C6 H18 109.495
C2 C7 C5 109.281 C2 C7 H19 109.120
C2 C7 H20 109.495 C2 C8 C4 109.281
C2 C8 H21 109.120 C2 C8 H22 109.495
C3 C1 C4 108.893 C3 C1 C5 108.893
C3 C1 H9 110.043 C3 C6 H17 105.149
C3 C6 H18 119.081 C4 C1 C5 108.893
C4 C1 H9 110.043 C4 C8 H21 105.149
C4 C8 H22 119.081 C5 C1 H9 110.043
C5 C7 H19 105.149 C5 C7 H20 119.081
C6 C2 C7 108.893 C6 C2 C8 108.893
C6 C2 H10 110.043 C6 C3 H11 105.149
C6 C3 H12 119.081 C7 C2 C8 108.893
C7 C2 H10 110.043 C7 C5 H15 105.149
C7 C5 H16 119.081 C8 C2 H10 110.043
C8 C4 H13 105.149 C8 C4 H14 119.081
H11 C3 H12 104.190 H13 C4 H14 104.190
H15 C5 H16 104.190 H17 C6 H18 104.190
H19 C7 H20 104.190 H21 C8 H22 104.190
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability