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

using model chemistry: MP2=FULL/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=FULL/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1
Energy calculated at MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-312.334443
Energy at 298.15K 
HF Energy-311.132627
Nuclear repulsion energy412.631217
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=FULL/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/aug-cc-pVDZ
ABC
0.08142 0.07896 0.07896

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

Point Group is D3

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.294
C2 0.000 0.000 -1.294
C3 -0.106 1.435 0.769
C4 1.296 -0.626 0.769
C5 -1.190 -0.809 0.769
C6 0.106 1.435 -0.769
C7 -1.296 -0.626 -0.769
C8 1.190 -0.809 -0.769
H9 0.000 0.000 2.406
H10 0.000 0.000 -2.406
H11 0.738 2.037 1.178
H12 -1.044 1.934 1.203
H13 1.395 -1.657 1.178
H14 2.197 -0.063 1.203
H15 -2.133 -0.379 1.178
H16 -1.153 -1.871 1.203
H17 -0.738 2.037 -1.178
H18 1.044 1.934 -1.203
H19 -1.395 -1.657 -1.178
H20 -2.197 -0.063 -1.203
H21 2.133 -0.379 -1.178
H22 1.153 -1.871 -1.203

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
C12.58721.53221.53221.53222.51482.51482.51481.11223.69942.16932.20002.16932.20002.16932.20003.28663.32663.28663.32663.28663.3266
C22.58722.51482.51482.51481.53221.53221.53223.69941.11223.28663.32663.28663.32663.28663.32662.16932.20002.16932.20002.16932.2000
C31.53222.51482.49312.49311.55152.83373.01352.18003.48541.11391.14823.46202.78182.75143.49592.13312.33633.87523.24163.47754.0507
C41.53222.51482.49312.49312.83373.01351.55152.18003.48542.75143.49591.11391.14823.46202.78183.87523.24163.47754.05072.13312.3363
C51.53222.51482.49312.49313.01351.55152.83372.18003.48543.46202.78182.75143.49591.11391.14823.47754.05072.13312.33633.87523.2416
C62.51481.53221.55152.83373.01352.49312.49313.48542.18002.13312.33633.87523.24163.47754.05071.11391.14823.46202.78182.75143.4959
C72.51481.53222.83373.01351.55152.49312.49313.48542.18003.87523.24163.47754.05072.13312.33632.75143.49591.11391.14823.46202.7818
C82.51481.53223.01351.55152.83372.49312.49313.48542.18003.47754.05072.13312.33633.87523.24163.46202.78182.75143.49591.11391.1482
H91.11223.69942.18002.18002.18003.48543.48543.48544.81162.49002.50562.49002.50562.49002.50564.18764.22574.18764.22574.18764.2257
H103.69941.11223.48543.48543.48542.18002.18002.18004.81164.18764.22574.18764.22574.18764.22572.49002.50562.49002.50562.49002.5056
H112.16933.28661.11392.75143.46202.13313.87523.47752.49004.18761.78513.75202.55723.75204.34172.78022.40304.87304.32373.65144.5951
H122.20003.32661.14823.49592.78182.33633.24164.05072.50564.22571.78514.34173.80742.55723.80742.40303.18604.32373.33334.59515.0103
H132.16933.28663.46201.11392.75143.87523.47752.13312.49004.18763.75204.34171.78513.75202.55724.87304.32373.65144.59512.78022.4030
H142.20003.32662.78181.14823.49593.24164.05072.33632.50564.22572.55723.80741.78514.34173.80744.32373.33334.59515.01032.40303.1860
H152.16933.28662.75143.46201.11393.47752.13313.87522.49004.18763.75202.55723.75204.34171.78513.65144.59512.78022.40304.87304.3237
H162.20003.32663.49592.78181.14824.05072.33633.24162.50564.22574.34173.80742.55723.80741.78514.59515.01032.40303.18604.32373.3333
H173.28662.16932.13313.87523.47751.11392.75143.46204.18762.49002.78022.40304.87304.32373.65144.59511.78513.75202.55723.75204.3417
H183.32662.20002.33633.24164.05071.14823.49592.78184.22572.50562.40303.18604.32373.33334.59515.01031.78514.34173.80742.55723.8074
H193.28662.16933.87523.47752.13313.46201.11392.75144.18762.49004.87304.32373.65144.59512.78022.40303.75204.34171.78513.75202.5572
H203.32662.20003.24164.05072.33632.78181.14823.49594.22572.50564.32373.33334.59515.01032.40303.18602.55723.80741.78514.34173.8074
H213.28662.16933.47752.13313.87522.75143.46201.11394.18762.49003.65144.59512.78022.40304.87304.32373.75202.55723.75204.34171.7851
H223.32662.20004.05072.33633.24163.49592.78181.14824.22572.50564.59515.01032.40303.18604.32373.33334.34173.80742.55723.80741.7851

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 109.275 C1 C3 H11 109.111
C1 C3 H12 109.499 C1 C4 C8 109.275
C1 C4 H13 109.111 C1 C4 H14 109.499
C1 C5 C7 109.275 C1 C5 H15 109.111
C1 C5 H17 70.032 C2 C6 C3 109.275
C2 C6 H17 109.111 C2 C6 H18 109.499
C2 C7 C5 109.275 C2 C7 H19 109.111
C2 C7 H20 109.499 C2 C8 C4 109.275
C2 C8 H21 109.111 C2 C8 H22 109.499
C3 C1 C4 108.895 C3 C1 C5 108.895
C3 C1 H9 110.041 C3 C6 H17 105.129
C3 C6 H18 119.102 C4 C1 C5 108.895
C4 C1 H9 110.041 C4 C8 H21 105.129
C4 C8 H22 119.102 C5 C1 H9 110.041
C5 C7 H19 105.129 C5 C7 H20 119.102
C6 C2 C7 108.895 C6 C2 C8 108.895
C6 C2 H10 110.041 C6 C3 H11 105.129
C6 C3 H12 119.102 C7 C2 C8 108.895
C7 C2 H10 110.041 C7 C5 H15 105.129
C7 C5 H16 119.102 C8 C2 H10 110.041
C8 C4 H13 105.129 C8 C4 H14 119.102
H11 C3 H12 104.197 H13 C4 H14 104.197
H15 C5 H16 104.197 H17 C6 H18 104.197
H19 C7 H20 104.197 H21 C8 H22 104.197
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability