CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'

Energy calculated at CCSD(T)/6-31G*

	hartrees
Energy at 0K	-312.269014
Energy at 298.15K
HF Energy	-311.101201
Nuclear repulsion energy	412.241670

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 CCSD(T)/6-31G*

Rotational Constants (cm^-1) from geometry optimized at CCSD(T)/6-31G*

A	B	C
0.08128	0.07864	0.07864

See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD(T)/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.298
C2	0.000	0.000	-1.298
C3	-0.111	1.442	0.769
C4	1.305	-0.625	0.769
C5	-1.194	-0.817	0.769
C6	0.111	1.442	-0.769
C7	-1.305	-0.625	-0.769
C8	1.194	-0.817	-0.769
H9	0.000	0.000	2.399
H10	0.000	0.000	-2.399
H11	0.625	2.089	1.270
H12	-1.106	1.845	1.019
H13	1.496	-1.586	1.270
H14	2.151	0.035	1.019
H15	-2.122	-0.503	1.270
H16	-1.045	-1.880	1.019
H17	-0.625	2.089	-1.270
H18	1.106	1.845	-1.019
H19	-1.496	-1.586	-1.270
H20	-2.151	0.035	-1.019
H21	2.122	-0.503	-1.270
H22	1.045	-1.880	-1.019

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		2.5958	1.5402	1.5402	1.5402	2.5231	2.5231	2.5231	1.1012	3.6970	2.1805	2.1692	2.1805	2.1692	2.1805	2.1692	3.3689	3.1615	3.3689	3.1615	3.3689	3.1615
C2	2.5958		2.5231	2.5231	2.5231	1.5402	1.5402	1.5402	3.6970	1.1012	3.3689	3.1615	3.3689	3.1615	3.3689	3.1615	2.1805	2.1692	2.1805	2.1692	2.1805	2.1692
C3	1.5402	2.5231		2.5057	2.5057	1.5545	2.8399	3.0292	2.1793	3.4830	1.1006	1.1015	3.4649	2.6760	2.8419	3.4603	2.2004	2.2001	3.9049	3.0561	3.5957	3.9464
C4	1.5402	2.5231	2.5057		2.5057	2.8399	3.0292	1.5545	2.1793	3.4830	2.8419	3.4603	1.1006	1.1015	3.4649	2.6760	3.9049	3.0561	3.5957	3.9464	2.2004	2.2001
C5	1.5402	2.5231	2.5057	2.5057		3.0292	1.5545	2.8399	2.1793	3.4830	3.4649	2.6760	2.8419	3.4603	1.1006	1.1015	3.5957	3.9464	2.2004	2.2001	3.9049	3.0561
C6	2.5231	1.5402	1.5545	2.8399	3.0292		2.5057	2.5057	3.4830	2.1793	2.2004	2.2001	3.9049	3.0561	3.5957	3.9464	1.1006	1.1015	3.4649	2.6760	2.8419	3.4603
C7	2.5231	1.5402	2.8399	3.0292	1.5545	2.5057		2.5057	3.4830	2.1793	3.9049	3.0561	3.5957	3.9464	2.2004	2.2001	2.8419	3.4603	1.1006	1.1015	3.4649	2.6760
C8	2.5231	1.5402	3.0292	1.5545	2.8399	2.5057	2.5057		3.4830	2.1793	3.5957	3.9464	2.2004	2.2001	3.9049	3.0561	3.4649	2.6760	2.8419	3.4603	1.1006	1.1015
H9	1.1012	3.6970	2.1793	2.1793	2.1793	3.4830	3.4830	3.4830		4.7982	2.4552	2.5558	2.4552	2.5558	2.4552	2.5558	4.2683	4.0387	4.2683	4.0387	4.2683	4.0387
H10	3.6970	1.1012	3.4830	3.4830	3.4830	2.1793	2.1793	2.1793	4.7982		4.2683	4.0387	4.2683	4.0387	4.2683	4.0387	2.4552	2.5558	2.4552	2.5558	2.4552	2.5558
H11	2.1805	3.3689	1.1006	2.8419	3.4649	2.2004	3.9049	3.5957	2.4552	4.2683		1.7658	3.7765	2.5709	3.7765	4.3134	2.8317	2.3517	4.9455	4.1433	3.9255	4.6010
H12	2.1692	3.1615	1.1015	3.4603	2.6760	2.2001	3.0561	3.9464	2.5558	4.0387	1.7658		4.3134	3.7259	2.5709	3.7259	2.3517	3.0070	4.1433	2.9197	4.6010	4.7601
H13	2.1805	3.3689	3.4649	1.1006	2.8419	3.9049	3.5957	2.2004	2.4552	4.2683	3.7765	4.3134		1.7658	3.7765	2.5709	4.9455	4.1433	3.9255	4.6010	2.8317	2.3517
H14	2.1692	3.1615	2.6760	1.1015	3.4603	3.0561	3.9464	2.2001	2.5558	4.0387	2.5709	3.7259	1.7658		4.3134	3.7259	4.1433	2.9197	4.6010	4.7601	2.3517	3.0070
H15	2.1805	3.3689	2.8419	3.4649	1.1006	3.5957	2.2004	3.9049	2.4552	4.2683	3.7765	2.5709	3.7765	4.3134		1.7658	3.9255	4.6010	2.8317	2.3517	4.9455	4.1433
H16	2.1692	3.1615	3.4603	2.6760	1.1015	3.9464	2.2001	3.0561	2.5558	4.0387	4.3134	3.7259	2.5709	3.7259	1.7658		4.6010	4.7601	2.3517	3.0070	4.1433	2.9197
H17	3.3689	2.1805	2.2004	3.9049	3.5957	1.1006	2.8419	3.4649	4.2683	2.4552	2.8317	2.3517	4.9455	4.1433	3.9255	4.6010		1.7658	3.7765	2.5709	3.7765	4.3134
H18	3.1615	2.1692	2.2001	3.0561	3.9464	1.1015	3.4603	2.6760	4.0387	2.5558	2.3517	3.0070	4.1433	2.9197	4.6010	4.7601	1.7658		4.3134	3.7259	2.5709	3.7259
H19	3.3689	2.1805	3.9049	3.5957	2.2004	3.4649	1.1006	2.8419	4.2683	2.4552	4.9455	4.1433	3.9255	4.6010	2.8317	2.3517	3.7765	4.3134		1.7658	3.7765	2.5709
H20	3.1615	2.1692	3.0561	3.9464	2.2001	2.6760	1.1015	3.4603	4.0387	2.5558	4.1433	2.9197	4.6010	4.7601	2.3517	3.0070	2.5709	3.7259	1.7658		4.3134	3.7259
H21	3.3689	2.1805	3.5957	2.2004	3.9049	2.8419	3.4649	1.1006	4.2683	2.4552	3.9255	4.6010	2.8317	2.3517	4.9455	4.1433	3.7765	2.5709	3.7765	4.3134		1.7658
H22	3.1615	2.1692	3.9464	2.2001	3.0561	3.4603	2.6760	1.1015	4.0387	2.5558	4.6010	4.7601	2.3517	3.0070	4.1433	2.9197	4.3134	3.7259	2.5709	3.7259	1.7658

picture of Bicyclo[2.2.2]octane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	109.229	C1	C3	H11	110.210
C1	C3	H12	109.267	C1	C4	C8	109.229
C1	C4	H13	110.210	C1	C4	H14	109.267
C1	C5	C7	109.229	C1	C5	H15	110.210
C1	C5	H17	69.097	C2	C6	C3	109.229
C2	C6	H17	110.210	C2	C6	H18	109.267
C2	C7	C5	109.229	C2	C7	H19	110.210
C2	C7	H20	109.267	C2	C8	C4	109.229
C2	C8	H21	110.210	C2	C8	H22	109.267
C3	C1	C4	108.863	C3	C1	C5	108.863
C3	C1	H9	110.073	C3	C6	H17	110.782
C3	C6	H18	110.702	C4	C1	C5	108.863
C4	C1	H9	110.073	C4	C8	H21	110.782
C4	C8	H22	110.702	C5	C1	H9	110.073
C5	C7	H19	110.782	C5	C7	H20	110.702
C6	C2	C7	108.863	C6	C2	C8	108.863
C6	C2	H10	110.073	C6	C3	H11	110.782
C6	C3	H12	110.702	C7	C2	C8	108.863
C7	C2	H10	110.073	C7	C5	H15	110.782
C7	C5	H16	110.702	C8	C2	H10	110.073
C8	C4	H13	110.782	C8	C4	H14	110.702
H11	C3	H12	106.617	H13	C4	H14	106.617
H15	C5	H16	106.617	H17	C6	H18	106.617
H19	C7	H20	106.617	H21	C8	H22	106.617

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCSD(T)/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C8H14 (Bicyclo[2.2.2]octane)

using model chemistry: CCSD(T)/6-31G*

States and conformations

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