CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-312.269737
Energy at 298.15K
HF Energy	-311.101164
Nuclear repulsion energy	412.223293

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 QCISD(T)/6-31G*

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

A	B	C
0.08127	0.07863	0.07863

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

Geometric Data calculated at QCISD(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	-0.112	1.442	0.769
C4	1.305	-0.624	0.769
C5	-1.193	-0.818	0.769
C6	0.112	1.442	-0.769
C7	-1.305	-0.624	-0.769
C8	1.193	-0.818	-0.769
H9	0.000	0.000	2.399
H10	0.000	0.000	-2.399
H11	0.623	2.090	1.271
H12	-1.107	1.844	1.018
H13	1.498	-1.585	1.271
H14	2.151	0.037	1.018
H15	-2.121	-0.505	1.271
H16	-1.044	-1.881	1.018
H17	-0.623	2.090	-1.271
H18	1.107	1.844	-1.018
H19	-1.498	-1.585	-1.271
H20	-2.151	0.037	-1.018
H21	2.121	-0.505	-1.271
H22	1.044	-1.881	-1.018

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		2.5961	1.5403	1.5403	1.5403	2.5232	2.5232	2.5232	1.1013	3.6974	2.1808	2.1694	2.1808	2.1694	2.1808	2.1694	3.3697	3.1607	3.3697	3.1607	3.3697	3.1607
C2	2.5961		2.5232	2.5232	2.5232	1.5403	1.5403	1.5403	3.6974	1.1013	3.3697	3.1607	3.3697	3.1607	3.3697	3.1607	2.1808	2.1694	2.1808	2.1694	2.1808	2.1694
C3	1.5403	2.5232		2.5057	2.5057	1.5547	2.8391	3.0299	2.1795	3.4832	1.1007	1.1016	3.4650	2.6756	2.8428	3.4604	2.2006	2.2003	3.9045	3.0538	3.5976	3.9463
C4	1.5403	2.5232	2.5057		2.5057	2.8391	3.0299	1.5547	2.1795	3.4832	2.8428	3.4604	1.1007	1.1016	3.4650	2.6756	3.9045	3.0538	3.5976	3.9463	2.2006	2.2003
C5	1.5403	2.5232	2.5057	2.5057		3.0299	1.5547	2.8391	2.1795	3.4832	3.4650	2.6756	2.8428	3.4604	1.1007	1.1016	3.5976	3.9463	2.2006	2.2003	3.9045	3.0538
C6	2.5232	1.5403	1.5547	2.8391	3.0299		2.5057	2.5057	3.4832	2.1795	2.2006	2.2003	3.9045	3.0538	3.5976	3.9463	1.1007	1.1016	3.4650	2.6756	2.8428	3.4604
C7	2.5232	1.5403	2.8391	3.0299	1.5547	2.5057		2.5057	3.4832	2.1795	3.9045	3.0538	3.5976	3.9463	2.2006	2.2003	2.8428	3.4604	1.1007	1.1016	3.4650	2.6756
C8	2.5232	1.5403	3.0299	1.5547	2.8391	2.5057	2.5057		3.4832	2.1795	3.5976	3.9463	2.2006	2.2003	3.9045	3.0538	3.4650	2.6756	2.8428	3.4604	1.1007	1.1016
H9	1.1013	3.6974	2.1795	2.1795	2.1795	3.4832	3.4832	3.4832		4.7986	2.4553	2.5567	2.4553	2.5567	2.4553	2.5567	4.2692	4.0377	4.2692	4.0377	4.2692	4.0377
H10	3.6974	1.1013	3.4832	3.4832	3.4832	2.1795	2.1795	2.1795	4.7986		4.2692	4.0377	4.2692	4.0377	4.2692	4.0377	2.4553	2.5567	2.4553	2.5567	2.4553	2.5567
H11	2.1808	3.3697	1.1007	2.8428	3.4650	2.2006	3.9045	3.5976	2.4553	4.2692		1.7660	3.7770	2.5716	3.7770	4.3139	2.8310	2.3520	4.9458	4.1410	3.9292	4.6023
H12	2.1694	3.1607	1.1016	3.4604	2.6756	2.2003	3.0538	3.9463	2.5567	4.0377	1.7660		4.3139	3.7260	2.5716	3.7260	2.3520	3.0076	4.1410	2.9154	4.6023	4.7589
H13	2.1808	3.3697	3.4650	1.1007	2.8428	3.9045	3.5976	2.2006	2.4553	4.2692	3.7770	4.3139		1.7660	3.7770	2.5716	4.9458	4.1410	3.9292	4.6023	2.8310	2.3520
H14	2.1694	3.1607	2.6756	1.1016	3.4604	3.0538	3.9463	2.2003	2.5567	4.0377	2.5716	3.7260	1.7660		4.3139	3.7260	4.1410	2.9154	4.6023	4.7589	2.3520	3.0076
H15	2.1808	3.3697	2.8428	3.4650	1.1007	3.5976	2.2006	3.9045	2.4553	4.2692	3.7770	2.5716	3.7770	4.3139		1.7660	3.9292	4.6023	2.8310	2.3520	4.9458	4.1410
H16	2.1694	3.1607	3.4604	2.6756	1.1016	3.9463	2.2003	3.0538	2.5567	4.0377	4.3139	3.7260	2.5716	3.7260	1.7660		4.6023	4.7589	2.3520	3.0076	4.1410	2.9154
H17	3.3697	2.1808	2.2006	3.9045	3.5976	1.1007	2.8428	3.4650	4.2692	2.4553	2.8310	2.3520	4.9458	4.1410	3.9292	4.6023		1.7660	3.7770	2.5716	3.7770	4.3139
H18	3.1607	2.1694	2.2003	3.0538	3.9463	1.1016	3.4604	2.6756	4.0377	2.5567	2.3520	3.0076	4.1410	2.9154	4.6023	4.7589	1.7660		4.3139	3.7260	2.5716	3.7260
H19	3.3697	2.1808	3.9045	3.5976	2.2006	3.4650	1.1007	2.8428	4.2692	2.4553	4.9458	4.1410	3.9292	4.6023	2.8310	2.3520	3.7770	4.3139		1.7660	3.7770	2.5716
H20	3.1607	2.1694	3.0538	3.9463	2.2003	2.6756	1.1016	3.4604	4.0377	2.5567	4.1410	2.9154	4.6023	4.7589	2.3520	3.0076	2.5716	3.7260	1.7660		4.3139	3.7260
H21	3.3697	2.1808	3.5976	2.2006	3.9045	2.8428	3.4650	1.1007	4.2692	2.4553	3.9292	4.6023	2.8310	2.3520	4.9458	4.1410	3.7770	2.5716	3.7770	4.3139		1.7660
H22	3.1607	2.1694	3.9463	2.2003	3.0538	3.4604	2.6756	1.1016	4.0377	2.5567	4.6023	4.7589	2.3520	3.0076	4.1410	2.9154	4.3139	3.7260	2.5716	3.7260	1.7660

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	109.224	C1	C3	H11	110.222
C1	C3	H12	109.272	C1	C4	C8	109.224
C1	C4	H13	110.222	C1	C4	H14	109.272
C1	C5	C7	109.224	C1	C5	H15	110.222
C1	C5	H17	69.062	C2	C6	C3	109.224
C2	C6	H17	110.222	C2	C6	H18	109.272
C2	C7	C5	109.224	C2	C7	H19	110.222
C2	C7	H20	109.272	C2	C8	C4	109.224
C2	C8	H21	110.222	C2	C8	H22	109.272
C3	C1	C4	108.855	C3	C1	C5	108.855
C3	C1	H9	110.080	C3	C6	H17	110.776
C3	C6	H18	110.695	C4	C1	C5	108.855
C4	C1	H9	110.080	C4	C8	H21	110.776
C4	C8	H22	110.695	C5	C1	H9	110.080
C5	C7	H19	110.776	C5	C7	H20	110.695
C6	C2	C7	108.855	C6	C2	C8	108.855
C6	C2	H10	110.080	C6	C3	H11	110.776
C6	C3	H12	110.695	C7	C2	C8	108.855
C7	C2	H10	110.080	C7	C5	H15	110.776
C7	C5	H16	110.695	C8	C2	H10	110.080
C8	C4	H13	110.776	C8	C4	H14	110.695
H11	C3	H12	106.619	H13	C4	H14	106.619
H15	C5	H16	106.619	H17	C6	H18	106.619
H19	C7	H20	106.619	H21	C8	H22	106.619

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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