CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'
1	2	no	D3	¹A₁

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at CCD/6-31+G**

	hartrees
Energy at 0K	-312.347865
Energy at 298.15K
HF Energy	-311.125730
Nuclear repulsion energy	413.374562

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 CCD/6-31+G**

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

A	B	C
0.08163	0.07901	0.07901

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

Geometric Data calculated at CCD/6-31+G**

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	-0.111	1.440	0.768
C4	1.303	-0.624	0.768
C5	-1.192	-0.816	0.768
C6	0.111	1.440	-0.768
C7	-1.303	-0.624	-0.768
C8	1.192	-0.816	-0.768
H9	0.000	0.000	2.388
H10	0.000	0.000	-2.388
H11	0.621	2.082	1.265
H12	-1.099	1.840	1.015
H13	1.493	-1.579	1.265
H14	2.143	0.032	1.015
H15	-2.114	-0.504	1.265
H16	-1.044	-1.872	1.015
H17	-0.621	2.082	-1.265
H18	1.099	1.840	-1.015
H19	-1.493	-1.579	-1.265
H20	-2.143	0.032	-1.015
H21	2.114	-0.504	-1.265
H22	1.044	-1.872	-1.015

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		2.5904	1.5376	1.5376	1.5376	2.5184	2.5184	2.5184	1.0932	3.6836	2.1729	2.1613	2.1729	2.1613	2.1729	2.1613	3.3577	3.1509	3.3577	3.1509	3.3577	3.1509
C2	2.5904		2.5184	2.5184	2.5184	1.5376	1.5376	1.5376	3.6836	1.0932	3.3577	3.1509	3.3577	3.1509	3.3577	3.1509	2.1729	2.1613	2.1729	2.1613	2.1729	2.1613
C3	1.5376	2.5184		2.5017	2.5017	1.5517	2.8352	3.0243	2.1708	3.4710	1.0930	1.0940	3.4542	2.6689	2.8346	3.4495	2.1917	2.1913	3.8928	3.0477	3.5858	3.9343
C4	1.5376	2.5184	2.5017		2.5017	2.8352	3.0243	1.5517	2.1708	3.4710	2.8346	3.4495	1.0930	1.0940	3.4542	2.6689	3.8928	3.0477	3.5858	3.9343	2.1917	2.1913
C5	1.5376	2.5184	2.5017	2.5017		3.0243	1.5517	2.8352	2.1708	3.4710	3.4542	2.6689	2.8346	3.4495	1.0930	1.0940	3.5858	3.9343	2.1917	2.1913	3.8928	3.0477
C6	2.5184	1.5376	1.5517	2.8352	3.0243		2.5017	2.5017	3.4710	2.1708	2.1917	2.1913	3.8928	3.0477	3.5858	3.9343	1.0930	1.0940	3.4542	2.6689	2.8346	3.4495
C7	2.5184	1.5376	2.8352	3.0243	1.5517	2.5017		2.5017	3.4710	2.1708	3.8928	3.0477	3.5858	3.9343	2.1917	2.1913	2.8346	3.4495	1.0930	1.0940	3.4542	2.6689
C8	2.5184	1.5376	3.0243	1.5517	2.8352	2.5017	2.5017		3.4710	2.1708	3.5858	3.9343	2.1917	2.1913	3.8928	3.0477	3.4542	2.6689	2.8346	3.4495	1.0930	1.0940
H9	1.0932	3.6836	2.1708	2.1708	2.1708	3.4710	3.4710	3.4710		4.7768	2.4460	2.5455	2.4460	2.5455	2.4460	2.5455	4.2504	4.0216	4.2504	4.0216	4.2504	4.0216
H10	3.6836	1.0932	3.4710	3.4710	3.4710	2.1708	2.1708	2.1708	4.7768		4.2504	4.0216	4.2504	4.0216	4.2504	4.0216	2.4460	2.5455	2.4460	2.5455	2.4460	2.5455
H11	2.1729	3.3577	1.0930	2.8346	3.4542	2.1917	3.8928	3.5858	2.4460	4.2504		1.7547	3.7632	2.5656	3.7632	4.2971	2.8178	2.3418	4.9261	4.1274	3.9132	4.5834
H12	2.1613	3.1509	1.0940	3.4495	2.6689	2.1913	3.0477	3.9343	2.5455	4.0216	1.7547		4.2971	3.7118	2.5656	3.7118	2.3418	2.9918	4.1274	2.9113	4.5834	4.7418
H13	2.1729	3.3577	3.4542	1.0930	2.8346	3.8928	3.5858	2.1917	2.4460	4.2504	3.7632	4.2971		1.7547	3.7632	2.5656	4.9261	4.1274	3.9132	4.5834	2.8178	2.3418
H14	2.1613	3.1509	2.6689	1.0940	3.4495	3.0477	3.9343	2.1913	2.5455	4.0216	2.5656	3.7118	1.7547		4.2971	3.7118	4.1274	2.9113	4.5834	4.7418	2.3418	2.9918
H15	2.1729	3.3577	2.8346	3.4542	1.0930	3.5858	2.1917	3.8928	2.4460	4.2504	3.7632	2.5656	3.7632	4.2971		1.7547	3.9132	4.5834	2.8178	2.3418	4.9261	4.1274
H16	2.1613	3.1509	3.4495	2.6689	1.0940	3.9343	2.1913	3.0477	2.5455	4.0216	4.2971	3.7118	2.5656	3.7118	1.7547		4.5834	4.7418	2.3418	2.9918	4.1274	2.9113
H17	3.3577	2.1729	2.1917	3.8928	3.5858	1.0930	2.8346	3.4542	4.2504	2.4460	2.8178	2.3418	4.9261	4.1274	3.9132	4.5834		1.7547	3.7632	2.5656	3.7632	4.2971
H18	3.1509	2.1613	2.1913	3.0477	3.9343	1.0940	3.4495	2.6689	4.0216	2.5455	2.3418	2.9918	4.1274	2.9113	4.5834	4.7418	1.7547		4.2971	3.7118	2.5656	3.7118
H19	3.3577	2.1729	3.8928	3.5858	2.1917	3.4542	1.0930	2.8346	4.2504	2.4460	4.9261	4.1274	3.9132	4.5834	2.8178	2.3418	3.7632	4.2971		1.7547	3.7632	2.5656
H20	3.1509	2.1613	3.0477	3.9343	2.1913	2.6689	1.0940	3.4495	4.0216	2.5455	4.1274	2.9113	4.5834	4.7418	2.3418	2.9918	2.5656	3.7118	1.7547		4.2971	3.7118
H21	3.3577	2.1729	3.5858	2.1917	3.8928	2.8346	3.4542	1.0930	4.2504	2.4460	3.9132	4.5834	2.8178	2.3418	4.9261	4.1274	3.7632	2.5656	3.7632	4.2971		1.7547
H22	3.1509	2.1613	3.9343	2.1913	3.0477	3.4495	2.6689	1.0940	4.0216	2.5455	4.5834	4.7418	2.3418	2.9918	4.1274	2.9113	4.2971	3.7118	2.5656	3.7118	1.7547

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	109.214	C1	C3	H11	110.236
C1	C3	H12	109.263	C1	C4	C8	109.214
C1	C4	H13	110.236	C1	C4	H14	109.263
C1	C5	C7	109.214	C1	C5	H15	110.236
C1	C5	H17	69.020	C2	C6	C3	109.214
C2	C6	H17	110.236	C2	C6	H18	109.263
C2	C7	C5	109.214	C2	C7	H19	110.236
C2	C7	H20	109.263	C2	C8	C4	109.214
C2	C8	H21	110.236	C2	C8	H22	109.263
C3	C1	C4	108.879	C3	C1	C5	108.879
C3	C1	H9	110.057	C3	C6	H17	110.745
C3	C6	H18	110.645	C4	C1	C5	108.879
C4	C1	H9	110.057	C4	C8	H21	110.745
C4	C8	H22	110.645	C5	C1	H9	110.057
C5	C7	H19	110.745	C5	C7	H20	110.645
C6	C2	C7	108.879	C6	C2	C8	108.879
C6	C2	H10	110.057	C6	C3	H11	110.745
C6	C3	H12	110.645	C7	C2	C8	108.879
C7	C2	H10	110.057	C7	C5	H15	110.745
C7	C5	H16	110.645	C8	C2	H10	110.057
C8	C4	H13	110.745	C8	C4	H14	110.645
H11	C3	H12	106.706	H13	C4	H14	106.706
H15	C5	H16	106.706	H17	C6	H18	106.706
H19	C7	H20	106.706	H21	C8	H22	106.706

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at CCD/6-31+G**

	hartrees
Energy at 0K	-312.347865
Energy at 298.15K	-312.365388
HF Energy	-311.125726
Nuclear repulsion energy	413.387852

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 CCD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3139	2958	0.00
2	A₁	3125	2944	0.00
3	A₁	3102	2923	0.00
4	A₁	1571	1481	0.00
5	A₁	1411	1330	0.00
6	A₁	1289	1214	0.00
7	A₁	1063	1002	0.00
8	A₁	953	898	0.00
9	A₁	821	773	0.00
10	A₁	647	609	0.00
11	A₁	115	109	0.00
12	A₂	3152	2970	16.56
13	A₂	3121	2941	152.04
14	A₂	3092	2914	37.84
15	A₂	1541	1452	1.96
16	A₂	1415	1333	0.25
17	A₂	1155	1088	0.04
18	A₂	1022	963	1.42
19	A₂	827	779	0.41
20	A₂	787	742	0.16
21	E	3158	2976	93.96
21	E	3158	2976	93.96
22	E	3137	2956	16.84
22	E	3137	2956	16.84
23	E	3104	2925	81.32
23	E	3104	2925	81.32
24	E	3094	2916	5.60
24	E	3094	2916	5.60
25	E	1550	1460	7.02
25	E	1550	1460	7.02
26	E	1530	1441	0.16
26	E	1530	1441	0.16
27	E	1426	1344	0.00
27	E	1426	1344	0.00
28	E	1398	1317	0.05
28	E	1398	1317	0.05
29	E	1372	1293	0.01
29	E	1372	1293	0.01
30	E	1345	1267	1.76
30	E	1345	1267	1.76
31	E	1286	1212	0.56
31	E	1286	1212	0.56
32	E	1181	1113	0.07
32	E	1181	1113	0.07
33	E	1142	1076	0.21
33	E	1142	1076	0.21
34	E	1111	1047	0.08
34	E	1111	1047	0.08
35	E	998	941	0.03
35	E	998	941	0.03
36	E	905	853	1.07
36	E	905	853	1.07
37	E	849	800	0.49
37	E	849	800	0.49
38	E	507	478	0.02
38	E	507	478	0.02
39	E	376	355	0.10
39	E	376	355	0.10
40	E	275	259	0.01
40	E	275	259	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46415.6 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 43737.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

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

A	B	C
0.08163	0.07901	0.07901

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

Geometric Data calculated at CCD/6-31+G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.291
C2	0.000	0.000	-1.291
C3	-0.106	1.434	0.767
C4	1.295	-0.625	0.767
C5	-1.189	-0.809	0.767
C6	0.106	1.434	-0.767
C7	-1.295	-0.625	-0.767
C8	1.189	-0.809	-0.767
H9	0.000	0.000	2.399
H10	0.000	0.000	-2.399
H11	0.734	2.035	1.172
H12	-1.042	1.933	1.204
H13	1.395	-1.653	1.172
H14	2.195	-0.064	1.204
H15	-2.129	-0.381	1.172
H16	-1.153	-1.869	1.204
H17	-0.734	2.035	-1.172
H18	1.042	1.933	-1.204
H19	-1.395	-1.653	-1.172
H20	-2.195	-0.064	-1.204
H21	2.129	-0.381	-1.172
H22	1.153	-1.869	-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
C1		2.5820	1.5307	1.5307	1.5307	2.5107	2.5107	2.5107	1.1077	3.6897	2.1662	2.1976	2.1662	2.1976	2.1662	2.1976	3.2780	3.3235	3.2780	3.3235	3.2780	3.3235
C2	2.5820		2.5107	2.5107	2.5107	1.5307	1.5307	1.5307	3.6897	1.1077	3.2780	3.3235	3.2780	3.3235	3.2780	3.3235	2.1662	2.1976	2.1662	2.1976	2.1662	2.1976
C3	1.5307	2.5107		2.4911	2.4911	1.5485	2.8300	3.0104	2.1751	3.4771	1.1093	1.1471	3.4568	2.7802	2.7484	3.4926	2.1249	2.3347	3.8670	3.2391	3.4716	4.0472
C4	1.5307	2.5107	2.4911		2.4911	2.8300	3.0104	1.5485	2.1751	3.4771	2.7484	3.4926	1.1093	1.1471	3.4568	2.7802	3.8670	3.2391	3.4716	4.0472	2.1249	2.3347
C5	1.5307	2.5107	2.4911	2.4911		3.0104	1.5485	2.8300	2.1751	3.4771	3.4568	2.7802	2.7484	3.4926	1.1093	1.1471	3.4716	4.0472	2.1249	2.3347	3.8670	3.2391
C6	2.5107	1.5307	1.5485	2.8300	3.0104		2.4911	2.4911	3.4771	2.1751	2.1249	2.3347	3.8670	3.2391	3.4716	4.0472	1.1093	1.1471	3.4568	2.7802	2.7484	3.4926
C7	2.5107	1.5307	2.8300	3.0104	1.5485	2.4911		2.4911	3.4771	2.1751	3.8670	3.2391	3.4716	4.0472	2.1249	2.3347	2.7484	3.4926	1.1093	1.1471	3.4568	2.7802
C8	2.5107	1.5307	3.0104	1.5485	2.8300	2.4911	2.4911		3.4771	2.1751	3.4716	4.0472	2.1249	2.3347	3.8670	3.2391	3.4568	2.7802	2.7484	3.4926	1.1093	1.1471
H9	1.1077	3.6897	2.1751	2.1751	2.1751	3.4771	3.4771	3.4771		4.7974	2.4866	2.4999	2.4866	2.4999	2.4866	2.4999	4.1749	4.2190	4.1749	4.2190	4.1749	4.2190
H10	3.6897	1.1077	3.4771	3.4771	3.4771	2.1751	2.1751	2.1751	4.7974		4.1749	4.2190	4.1749	4.2190	4.1749	4.2190	2.4866	2.4999	2.4866	2.4999	2.4866	2.4999
H11	2.1662	3.2780	1.1093	2.7484	3.4568	2.1249	3.8670	3.4716	2.4866	4.1749		1.7798	3.7464	2.5568	3.7464	4.3358	2.7664	2.3980	4.8609	4.3161	3.6438	4.5888
H12	2.1976	3.3235	1.1471	3.4926	2.7802	2.3347	3.2391	4.0472	2.4999	4.2190	1.7798		4.3358	3.8034	2.5568	3.8034	2.3980	3.1845	4.3161	3.3334	4.5888	5.0068
H13	2.1662	3.2780	3.4568	1.1093	2.7484	3.8670	3.4716	2.1249	2.4866	4.1749	3.7464	4.3358		1.7798	3.7464	2.5568	4.8609	4.3161	3.6438	4.5888	2.7664	2.3980
H14	2.1976	3.3235	2.7802	1.1471	3.4926	3.2391	4.0472	2.3347	2.4999	4.2190	2.5568	3.8034	1.7798		4.3358	3.8034	4.3161	3.3334	4.5888	5.0068	2.3980	3.1845
H15	2.1662	3.2780	2.7484	3.4568	1.1093	3.4716	2.1249	3.8670	2.4866	4.1749	3.7464	2.5568	3.7464	4.3358		1.7798	3.6438	4.5888	2.7664	2.3980	4.8609	4.3161
H16	2.1976	3.3235	3.4926	2.7802	1.1471	4.0472	2.3347	3.2391	2.4999	4.2190	4.3358	3.8034	2.5568	3.8034	1.7798		4.5888	5.0068	2.3980	3.1845	4.3161	3.3334
H17	3.2780	2.1662	2.1249	3.8670	3.4716	1.1093	2.7484	3.4568	4.1749	2.4866	2.7664	2.3980	4.8609	4.3161	3.6438	4.5888		1.7798	3.7464	2.5568	3.7464	4.3358
H18	3.3235	2.1976	2.3347	3.2391	4.0472	1.1471	3.4926	2.7802	4.2190	2.4999	2.3980	3.1845	4.3161	3.3334	4.5888	5.0068	1.7798		4.3358	3.8034	2.5568	3.8034
H19	3.2780	2.1662	3.8670	3.4716	2.1249	3.4568	1.1093	2.7484	4.1749	2.4866	4.8609	4.3161	3.6438	4.5888	2.7664	2.3980	3.7464	4.3358		1.7798	3.7464	2.5568
H20	3.3235	2.1976	3.2391	4.0472	2.3347	2.7802	1.1471	3.4926	4.2190	2.4999	4.3161	3.3334	4.5888	5.0068	2.3980	3.1845	2.5568	3.8034	1.7798		4.3358	3.8034
H21	3.2780	2.1662	3.4716	2.1249	3.8670	2.7484	3.4568	1.1093	4.1749	2.4866	3.6438	4.5888	2.7664	2.3980	4.8609	4.3161	3.7464	2.5568	3.7464	4.3358		1.7798
H22	3.3235	2.1976	4.0472	2.3347	3.2391	3.4926	2.7802	1.1471	4.2190	2.4999	4.5888	5.0068	2.3980	3.1845	4.3161	3.3334	4.3358	3.8034	2.5568	3.8034	1.7798

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	109.247	C1	C3	H11	109.235
C1	C3	H12	109.472	C1	C4	C8	109.247
C1	C4	H13	109.235	C1	C4	H14	109.472
C1	C5	C7	109.247	C1	C5	H15	109.235
C1	C5	H17	69.915	C2	C6	C3	109.247
C2	C6	H17	109.235	C2	C6	H18	109.472
C2	C7	C5	109.247	C2	C7	H19	109.235
C2	C7	H20	109.472	C2	C8	C4	109.247
C2	C8	H21	109.235	C2	C8	H22	109.472
C3	C1	C4	108.917	C3	C1	C5	108.917
C3	C1	H9	110.020	C3	C6	H17	104.956
C3	C6	H18	119.275	C4	C1	C5	108.917
C4	C1	H9	110.020	C4	C8	H21	104.956
C4	C8	H22	119.275	C5	C1	H9	110.020
C5	C7	H19	104.956	C5	C7	H20	119.275
C6	C2	C7	108.917	C6	C2	C8	108.917
C6	C2	H10	110.020	C6	C3	H11	104.956
C6	C3	H12	119.275	C7	C2	C8	108.917
C7	C2	H10	110.020	C7	C5	H15	104.956
C7	C5	H16	119.275	C8	C2	H10	110.020
C8	C4	H13	104.956	C8	C4	H14	119.275
H11	C3	H12	104.127	H13	C4	H14	104.127
H15	C5	H16	104.127	H17	C6	H18	104.127
H19	C7	H20	104.127	H21	C8	H22	104.127

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/6-31+G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

	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: CCD/6-31+G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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