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 QCISD/cc-pVDZ

	hartrees
Energy at 0K	-312.346120
Energy at 298.15K	-312.363532
HF Energy	-311.121465
Nuclear repulsion energy	410.864074

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	2967	0.00
2	A₁	3080	2955	0.00
3	A₁	3056	2932	0.00
4	A₁	1519	1457	0.00
5	A₁	1379	1323	0.00
6	A₁	1266	1215	0.00
7	A₁	1052	1010	0.00
8	A₁	930	892	0.00
9	A₁	812	779	0.00
10	A₁	638	612	0.00
11	A₁	91	88	0.00
12	A₂	3105	2979	14.49
13	A₂	3079	2954	136.64
14	A₂	3045	2921	36.14
15	A₂	1489	1429	1.84
16	A₂	1383	1327	1.50
17	A₂	1137	1091	0.04
18	A₂	1007	966	0.78
19	A₂	821	788	0.32
20	A₂	772	741	0.02
21	E	3111	2985	86.38
21	E	3111	2985	86.38
22	E	3090	2964	14.49
22	E	3090	2964	14.49
23	E	3059	2935	71.07
23	E	3059	2935	71.07
24	E	3047	2923	4.87
24	E	3047	2923	4.87
25	E	1499	1438	6.31
25	E	1499	1438	6.31
26	E	1477	1418	0.09
26	E	1477	1418	0.09
27	E	1393	1336	0.13
27	E	1393	1336	0.13
28	E	1376	1321	0.06
28	E	1376	1321	0.06
29	E	1338	1283	0.01
29	E	1338	1283	0.01
30	E	1321	1268	1.37
30	E	1321	1268	1.37
31	E	1264	1213	0.38
31	E	1264	1213	0.38
32	E	1159	1111	0.00
32	E	1159	1111	0.00
33	E	1125	1079	0.14
33	E	1125	1079	0.14
34	E	1102	1057	0.10
34	E	1102	1057	0.10
35	E	987	947	0.02
35	E	987	947	0.02
36	E	897	860	0.84
36	E	897	860	0.84
37	E	833	800	0.64
37	E	833	800	0.64
38	E	504	484	0.01
38	E	504	484	0.01
39	E	371	356	0.05
39	E	371	356	0.05
40	E	274	263	0.01
40	E	274	263	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45602.7 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 43751.2 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 QCISD/cc-pVDZ

A	B	C
0.08078	0.07810	0.07810

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.302
C2	0.000	0.000	-1.302
C3	-0.101	1.447	0.773
C4	1.304	-0.636	0.773
C5	-1.203	-0.811	0.773
C6	0.101	1.447	-0.773
C7	-1.304	-0.636	-0.773
C8	1.203	-0.811	-0.773
H9	0.000	0.000	2.407
H10	0.000	0.000	-2.407
H11	0.654	2.088	1.266
H12	-1.093	1.863	1.037
H13	1.481	-1.610	1.266
H14	2.160	0.015	1.037
H15	-2.135	-0.478	1.266
H16	-1.067	-1.878	1.037
H17	-0.654	2.088	-1.266
H18	1.093	1.863	-1.037
H19	-1.481	-1.610	-1.266
H20	-2.160	0.015	-1.037
H21	2.135	-0.478	-1.266
H22	1.067	-1.878	-1.037

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		2.6031	1.5441	1.5441	1.5441	2.5313	2.5313	2.5313	1.1058	3.7089	2.1877	2.1761	2.1877	2.1761	2.1877	2.1761	3.3731	3.1830	3.3731	3.1830	3.3731	3.1830
C2	2.6031		2.5313	2.5313	2.5313	1.5441	1.5441	1.5441	3.7089	1.1058	3.3731	3.1830	3.3731	3.1830	3.3731	3.1830	2.1877	2.1761	2.1877	2.1761	2.1877	2.1761
C3	1.5441	2.5313		2.5127	2.5127	1.5587	2.8590	3.0315	2.1856	3.4954	1.1060	1.1071	3.4774	2.6896	2.8431	3.4726	2.2073	2.2074	3.9250	3.0922	3.5864	3.9617
C4	1.5441	2.5313	2.5127		2.5127	2.8590	3.0315	1.5587	2.1856	3.4954	2.8431	3.4726	1.1060	1.1071	3.4774	2.6896	3.9250	3.0922	3.5864	3.9617	2.2073	2.2074
C5	1.5441	2.5313	2.5127	2.5127		3.0315	1.5587	2.8590	2.1856	3.4954	3.4774	2.6896	2.8431	3.4726	1.1060	1.1071	3.5864	3.9617	2.2073	2.2074	3.9250	3.0922
C6	2.5313	1.5441	1.5587	2.8590	3.0315		2.5127	2.5127	3.4954	2.1856	2.2073	2.2074	3.9250	3.0922	3.5864	3.9617	1.1060	1.1071	3.4774	2.6896	2.8431	3.4726
C7	2.5313	1.5441	2.8590	3.0315	1.5587	2.5127		2.5127	3.4954	2.1856	3.9250	3.0922	3.5864	3.9617	2.2073	2.2074	2.8431	3.4726	1.1060	1.1071	3.4774	2.6896
C8	2.5313	1.5441	3.0315	1.5587	2.8590	2.5127	2.5127		3.4954	2.1856	3.5864	3.9617	2.2073	2.2074	3.9250	3.0922	3.4774	2.6896	2.8431	3.4726	1.1060	1.1071
H9	1.1058	3.7089	2.1856	2.1856	2.1856	3.4954	3.4954	3.4954		4.8148	2.4672	2.5582	2.4672	2.5582	2.4672	2.5582	4.2755	4.0652	4.2755	4.0652	4.2755	4.0652
H10	3.7089	1.1058	3.4954	3.4954	3.4954	2.1856	2.1856	2.1856	4.8148		4.2755	4.0652	4.2755	4.0652	4.2755	4.0652	2.4672	2.5582	2.4672	2.5582	2.4672	2.5582
H11	2.1877	3.3731	1.1060	2.8431	3.4774	2.2073	3.9250	3.5864	2.4672	4.2755		1.7758	3.7888	2.5724	3.7887	4.3288	2.8498	2.3550	4.9638	4.1848	3.8971	4.6042
H12	2.1761	3.1830	1.1071	3.4726	2.6896	2.2074	3.0922	3.9617	2.5582	4.0652	1.7758		4.3288	3.7411	2.5724	3.7411	2.3550	3.0126	4.1848	2.9750	4.6042	4.7914
H13	2.1877	3.3731	3.4774	1.1060	2.8431	3.9250	3.5864	2.2073	2.4672	4.2755	3.7888	4.3288		1.7758	3.7888	2.5724	4.9638	4.1848	3.8971	4.6042	2.8498	2.3550
H14	2.1761	3.1830	2.6896	1.1071	3.4726	3.0922	3.9617	2.2074	2.5582	4.0652	2.5724	3.7411	1.7758		4.3288	3.7411	4.1848	2.9750	4.6042	4.7914	2.3550	3.0126
H15	2.1877	3.3731	2.8431	3.4774	1.1060	3.5864	2.2073	3.9250	2.4672	4.2755	3.7887	2.5724	3.7888	4.3288		1.7758	3.8971	4.6042	2.8498	2.3550	4.9638	4.1848
H16	2.1761	3.1830	3.4726	2.6896	1.1071	3.9617	2.2074	3.0922	2.5582	4.0652	4.3288	3.7411	2.5724	3.7411	1.7758		4.6042	4.7914	2.3550	3.0126	4.1848	2.9750
H17	3.3731	2.1877	2.2073	3.9250	3.5864	1.1060	2.8431	3.4774	4.2755	2.4672	2.8498	2.3550	4.9638	4.1848	3.8971	4.6042		1.7758	3.7888	2.5724	3.7887	4.3288
H18	3.1830	2.1761	2.2074	3.0922	3.9617	1.1071	3.4726	2.6896	4.0652	2.5582	2.3550	3.0126	4.1848	2.9750	4.6042	4.7914	1.7758		4.3288	3.7411	2.5724	3.7411
H19	3.3731	2.1877	3.9250	3.5864	2.2073	3.4774	1.1060	2.8431	4.2755	2.4672	4.9638	4.1848	3.8971	4.6042	2.8498	2.3550	3.7888	4.3288		1.7758	3.7888	2.5724
H20	3.1830	2.1761	3.0922	3.9617	2.2074	2.6896	1.1071	3.4726	4.0652	2.5582	4.1848	2.9750	4.6042	4.7914	2.3550	3.0126	2.5724	3.7411	1.7758		4.3288	3.7411
H21	3.3731	2.1877	3.5864	2.2073	3.9250	2.8431	3.4774	1.1060	4.2755	2.4672	3.8971	4.6042	2.8498	2.3550	4.9638	4.1848	3.7887	2.5724	3.7888	4.3288		1.7758
H22	3.1830	2.1761	3.9617	2.2074	3.0922	3.4726	2.6896	1.1071	4.0652	2.5582	4.6042	4.7914	2.3550	3.0126	4.1848	2.9750	4.3288	3.7411	2.5724	3.7411	1.7758

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	109.330	C1	C3	H11	110.184
C1	C3	H12	109.220	C1	C4	C8	109.330
C1	C4	H13	110.184	C1	C4	H14	109.220
C1	C5	C7	109.330	C1	C5	H15	110.184
C1	C5	H17	69.556	C2	C6	C3	109.330
C2	C6	H17	110.184	C2	C6	H18	109.220
C2	C7	C5	109.330	C2	C7	H19	110.184
C2	C7	H20	109.220	C2	C8	C4	109.330
C2	C8	H21	110.184	C2	C8	H22	109.220
C3	C1	C4	108.910	C3	C1	C5	108.910
C3	C1	H9	110.027	C3	C6	H17	110.706
C3	C6	H18	110.653	C4	C1	C5	108.910
C4	C1	H9	110.027	C4	C8	H21	110.706
C4	C8	H22	110.653	C5	C1	H9	110.027
C5	C7	H19	110.706	C5	C7	H20	110.653
C6	C2	C7	108.910	C6	C2	C8	108.910
C6	C2	H10	110.027	C6	C3	H11	110.706
C6	C3	H12	110.653	C7	C2	C8	108.910
C7	C2	H10	110.027	C7	C5	H15	110.706
C7	C5	H16	110.653	C8	C2	H10	110.027
C8	C4	H13	110.706	C8	C4	H14	110.653
H11	C3	H12	106.712	H13	C4	H14	106.712
H15	C5	H16	106.712	H17	C6	H18	106.712
H19	C7	H20	106.712	H21	C8	H22	106.712

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-312.346120
Energy at 298.15K	-312.363532
HF Energy	-311.121470
Nuclear repulsion energy	410.865779

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	2967	0.00
2	A₁	3080	2955	0.00
3	A₁	3057	2932	0.00
4	A₁	1519	1457	0.00
5	A₁	1379	1323	0.00
6	A₁	1266	1215	0.00
7	A₁	1052	1010	0.00
8	A₁	930	892	0.00
9	A₁	812	779	0.00
10	A₁	638	612	0.00
11	A₁	91	87	0.00
12	A₂	3105	2979	14.83
13	A₂	3079	2954	135.39
14	A₂	3045	2921	37.07
15	A₂	1489	1429	1.84
16	A₂	1383	1327	1.51
17	A₂	1137	1091	0.04
18	A₂	1007	966	0.78
19	A₂	821	788	0.32
20	A₂	773	741	0.02
21	E	3111	2985	86.38
21	E	3111	2985	86.38
22	E	3090	2964	14.59
22	E	3090	2964	14.59
23	E	3059	2935	70.97
23	E	3059	2935	70.97
24	E	3047	2923	4.90
24	E	3047	2923	4.90
25	E	1499	1438	6.31
25	E	1499	1438	6.31
26	E	1478	1418	0.09
26	E	1478	1418	0.09
27	E	1393	1336	0.12
27	E	1393	1336	0.12
28	E	1376	1321	0.06
28	E	1376	1321	0.06
29	E	1338	1284	0.01
29	E	1338	1284	0.01
30	E	1321	1268	1.37
30	E	1321	1268	1.37
31	E	1264	1213	0.38
31	E	1264	1213	0.38
32	E	1159	1112	0.00
32	E	1159	1112	0.00
33	E	1125	1079	0.14
33	E	1125	1079	0.14
34	E	1102	1057	0.10
34	E	1102	1057	0.10
35	E	987	947	0.02
35	E	987	947	0.02
36	E	897	860	0.84
36	E	897	860	0.84
37	E	833	800	0.64
37	E	833	800	0.64
38	E	504	484	0.01
38	E	504	484	0.01
39	E	371	356	0.05
39	E	371	356	0.05
40	E	274	263	0.01
40	E	274	263	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45603.0 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 43751.6 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 QCISD/cc-pVDZ

A	B	C
0.08078	0.07809	0.07809

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.296
C2	0.000	0.000	-1.296
C3	-0.104	1.439	0.770
C4	1.298	-0.629	0.770
C5	-1.194	-0.809	0.770
C6	0.104	1.439	-0.770
C7	-1.298	-0.629	-0.770
C8	1.194	-0.809	-0.770
H9	0.000	0.000	2.409
H10	0.000	0.000	-2.409
H11	0.741	2.041	1.180
H12	-1.043	1.939	1.205
H13	1.397	-1.662	1.180
H14	2.201	-0.066	1.205
H15	-2.138	-0.379	1.180
H16	-1.157	-1.873	1.205
H17	-0.741	2.041	-1.180
H18	1.043	1.939	-1.205
H19	-1.397	-1.662	-1.180
H20	-2.201	-0.066	-1.205
H21	2.138	-0.379	-1.180
H22	1.157	-1.873	-1.205

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		2.5912	1.5352	1.5352	1.5352	2.5191	2.5191	2.5191	1.1134	3.7046	2.1743	2.2038	2.1743	2.2038	2.1743	2.2038	3.2925	3.3316	3.2925	3.3316	3.2925	3.3316
C2	2.5912		2.5191	2.5191	2.5191	1.5352	1.5352	1.5352	3.7046	1.1134	3.2925	3.3316	3.2925	3.3316	3.2925	3.3316	2.1743	2.2038	2.1743	2.2038	2.1743	2.2038
C3	1.5352	2.5191		2.4982	2.4982	1.5534	2.8408	3.0180	2.1835	3.4906	1.1156	1.1497	3.4692	2.7867	2.7583	3.5023	2.1372	2.3378	3.8839	3.2493	3.4828	4.0568
C4	1.5352	2.5191	2.4982		2.4982	2.8408	3.0180	1.5534	2.1835	3.4906	2.7583	3.5023	1.1156	1.1497	3.4692	2.7867	3.8839	3.2493	3.4828	4.0568	2.1372	2.3378
C5	1.5352	2.5191	2.4982	2.4982		3.0180	1.5534	2.8408	2.1835	3.4906	3.4692	2.7867	2.7583	3.5023	1.1156	1.1497	3.4828	4.0568	2.1372	2.3378	3.8839	3.2493
C6	2.5191	1.5352	1.5534	2.8408	3.0180		2.4982	2.4982	3.4906	2.1835	2.1372	2.3378	3.8839	3.2493	3.4828	4.0568	1.1156	1.1497	3.4692	2.7867	2.7583	3.5023
C7	2.5191	1.5352	2.8408	3.0180	1.5534	2.4982		2.4982	3.4906	2.1835	3.8839	3.2493	3.4828	4.0568	2.1372	2.3378	2.7583	3.5023	1.1156	1.1497	3.4692	2.7867
C8	2.5191	1.5352	3.0180	1.5534	2.8408	2.4982	2.4982		3.4906	2.1835	3.4828	4.0568	2.1372	2.3378	3.8839	3.2493	3.4692	2.7867	2.7583	3.5023	1.1156	1.1497
H9	1.1134	3.7046	2.1835	2.1835	2.1835	3.4906	3.4906	3.4906		4.8180	2.4952	2.5098	2.4952	2.5098	2.4952	2.5098	4.1943	4.2316	4.1943	4.2316	4.1943	4.2316
H10	3.7046	1.1134	3.4906	3.4906	3.4906	2.1835	2.1835	2.1835	4.8180		4.1943	4.2316	4.1943	4.2316	4.1943	4.2316	2.4952	2.5098	2.4952	2.5098	2.4952	2.5098
H11	2.1743	3.2925	1.1156	2.7583	3.4692	2.1372	3.8839	3.4828	2.4952	4.1943		1.7872	3.7607	2.5636	3.7607	4.3502	2.7856	2.4055	4.8834	4.3331	3.6571	4.6021
H12	2.2038	3.3316	1.1497	3.5023	2.7867	2.3378	3.2493	4.0568	2.5098	4.2316	1.7872		4.3502	3.8139	2.5636	3.8139	2.4055	3.1874	4.3331	3.3412	4.6021	5.0181
H13	2.1743	3.2925	3.4692	1.1156	2.7583	3.8839	3.4828	2.1372	2.4952	4.1943	3.7607	4.3502		1.7872	3.7607	2.5636	4.8834	4.3331	3.6571	4.6021	2.7856	2.4055
H14	2.2038	3.3316	2.7867	1.1497	3.5023	3.2493	4.0568	2.3378	2.5098	4.2316	2.5636	3.8139	1.7872		4.3502	3.8139	4.3331	3.3412	4.6021	5.0181	2.4055	3.1874
H15	2.1743	3.2925	2.7583	3.4692	1.1156	3.4828	2.1372	3.8839	2.4952	4.1943	3.7607	2.5636	3.7607	4.3502		1.7872	3.6571	4.6021	2.7856	2.4055	4.8834	4.3331
H16	2.2038	3.3316	3.5023	2.7867	1.1497	4.0568	2.3378	3.2493	2.5098	4.2316	4.3502	3.8139	2.5636	3.8139	1.7872		4.6021	5.0181	2.4055	3.1874	4.3331	3.3412
H17	3.2925	2.1743	2.1372	3.8839	3.4828	1.1156	2.7583	3.4692	4.1943	2.4952	2.7856	2.4055	4.8834	4.3331	3.6571	4.6021		1.7872	3.7607	2.5636	3.7607	4.3502
H18	3.3316	2.2038	2.3378	3.2493	4.0568	1.1497	3.5023	2.7867	4.2316	2.5098	2.4055	3.1874	4.3331	3.3412	4.6021	5.0181	1.7872		4.3502	3.8139	2.5636	3.8139
H19	3.2925	2.1743	3.8839	3.4828	2.1372	3.4692	1.1156	2.7583	4.1943	2.4952	4.8834	4.3331	3.6571	4.6021	2.7856	2.4055	3.7607	4.3502		1.7872	3.7607	2.5636
H20	3.3316	2.2038	3.2493	4.0568	2.3378	2.7867	1.1497	3.5023	4.2316	2.5098	4.3331	3.3412	4.6021	5.0181	2.4055	3.1874	2.5636	3.8139	1.7872		4.3502	3.8139
H21	3.2925	2.1743	3.4828	2.1372	3.8839	2.7583	3.4692	1.1156	4.1943	2.4952	3.6571	4.6021	2.7856	2.4055	4.8834	4.3331	3.7607	2.5636	3.7607	4.3502		1.7872
H22	3.3316	2.2038	4.0568	2.3378	3.2493	3.5023	2.7867	1.1497	4.2316	2.5098	4.6021	5.0181	2.4055	3.1874	4.3331	3.3412	4.3502	3.8139	2.5636	3.8139	1.7872

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	109.292	C1	C3	H11	109.197
C1	C3	H12	109.492	C1	C4	C8	109.292
C1	C4	H13	109.197	C1	C4	H14	109.492
C1	C5	C7	109.292	C1	C5	H15	109.197
C1	C5	H17	70.063	C2	C6	C3	109.292
C2	C6	H17	109.197	C2	C6	H18	109.492
C2	C7	C5	109.292	C2	C7	H19	109.197
C2	C7	H20	109.492	C2	C8	C4	109.292
C2	C8	H21	109.197	C2	C8	H22	109.492
C3	C1	C4	108.904	C3	C1	C5	108.904
C3	C1	H9	110.033	C3	C6	H17	105.221
C3	C6	H18	118.973	C4	C1	C5	108.903
C4	C1	H9	110.033	C4	C8	H21	105.221
C4	C8	H22	118.973	C5	C1	H9	110.033
C5	C7	H19	105.221	C5	C7	H20	118.973
C6	C2	C7	108.904	C6	C2	C8	108.904
C6	C2	H10	110.033	C6	C3	H11	105.221
C6	C3	H12	118.973	C7	C2	C8	108.903
C7	C2	H10	110.033	C7	C5	H15	105.221
C7	C5	H16	118.973	C8	C2	H10	110.033
C8	C4	H13	105.221	C8	C4	H14	118.973
H11	C3	H12	104.160	H13	C4	H14	104.160
H15	C5	H16	104.160	H17	C6	H18	104.160
H19	C7	H20	104.160	H21	C8	H22	104.160

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/cc-pVDZ

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: QCISD/cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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