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/6-31G**

	hartrees
Energy at 0K	-312.347047
Energy at 298.15K	-312.364564
HF Energy	-311.123961
Nuclear repulsion energy	413.376614

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	2952	0.00
2	A₁	3122	2939	0.00
3	A₁	3100	2918	0.00
4	A₁	1580	1487	0.00
5	A₁	1412	1330	0.00
6	A₁	1298	1222	0.00
7	A₁	1063	1001	0.00
8	A₁	954	898	0.00
9	A₁	820	772	0.00
10	A₁	648	610	0.00
11	A₁	107	101	0.00
12	A₂	3149	2964	15.08
13	A₂	3119	2936	140.38
14	A₂	3091	2909	31.78
15	A₂	1551	1460	0.73
16	A₂	1419	1336	1.32
17	A₂	1165	1097	0.07
18	A₂	1025	965	0.80
19	A₂	828	779	0.21
20	A₂	789	743	0.09
21	E	3156	2971	89.59
21	E	3156	2971	89.59
22	E	3134	2951	15.12
22	E	3134	2951	15.12
23	E	3102	2920	70.28
23	E	3102	2920	70.28
24	E	3092	2911	4.71
24	E	3092	2911	4.71
25	E	1560	1468	4.54
25	E	1560	1468	4.54
26	E	1541	1451	0.09
26	E	1541	1451	0.09
27	E	1431	1347	0.23
27	E	1431	1347	0.23
28	E	1403	1321	0.10
28	E	1403	1321	0.10
29	E	1375	1294	0.02
29	E	1375	1294	0.02
30	E	1348	1269	1.42
30	E	1348	1269	1.42
31	E	1295	1219	0.46
31	E	1295	1219	0.46
32	E	1185	1116	0.01
32	E	1185	1116	0.01
33	E	1147	1079	0.20
33	E	1147	1079	0.20
34	E	1112	1047	0.09
34	E	1112	1047	0.09
35	E	999	941	0.03
35	E	999	941	0.03
36	E	907	853	0.68
36	E	907	853	0.68
37	E	852	802	0.52
37	E	852	802	0.52
38	E	508	478	0.03
38	E	508	478	0.03
39	E	378	356	0.07
39	E	378	356	0.07
40	E	276	259	0.01
40	E	276	259	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46486.9 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 43762.8 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/6-31G**

A	B	C
0.08164	0.07899	0.07899

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

Geometric Data calculated at QCISD/6-31G**

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	-0.109	1.440	0.768
C4	1.302	-0.626	0.768
C5	-1.193	-0.814	0.768
C6	0.109	1.440	-0.768
C7	-1.302	-0.626	-0.768
C8	1.193	-0.814	-0.768
H9	0.000	0.000	2.389
H10	0.000	0.000	-2.389
H11	0.626	2.080	1.263
H12	-1.095	1.842	1.017
H13	1.489	-1.582	1.263
H14	2.143	0.027	1.017
H15	-2.115	-0.498	1.263
H16	-1.048	-1.869	1.017
H17	-0.626	2.080	-1.263
H18	1.095	1.842	-1.017
H19	-1.489	-1.582	-1.263
H20	-2.143	0.027	-1.017
H21	2.115	-0.498	-1.263
H22	1.048	-1.869	-1.017

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	1.5375	1.5375	1.5375	2.5188	2.5188	2.5188	1.0933	3.6846	2.1727	2.1609	2.1727	2.1609	2.1727	2.1609	3.3565	3.1531	3.3565	3.1531	3.3565	3.1531
C2	2.5912		2.5188	2.5188	2.5188	1.5375	1.5375	1.5375	3.6846	1.0933	3.3565	3.1531	3.3565	3.1531	3.3565	3.1531	2.1727	2.1609	2.1727	2.1609	2.1727	2.1609
C3	1.5375	2.5188		2.5014	2.5014	1.5515	2.8374	3.0225	2.1709	3.4717	1.0929	1.0939	3.4541	2.6696	2.8329	3.4491	2.1915	2.1906	3.8940	3.0530	3.5812	3.9342
C4	1.5375	2.5188	2.5014		2.5014	2.8374	3.0225	1.5515	2.1709	3.4717	2.8329	3.4491	1.0929	1.0939	3.4541	2.6696	3.8940	3.0530	3.5812	3.9342	2.1915	2.1906
C5	1.5375	2.5188	2.5014	2.5014		3.0225	1.5515	2.8374	2.1709	3.4717	3.4541	2.6696	2.8329	3.4491	1.0929	1.0939	3.5812	3.9342	2.1915	2.1906	3.8940	3.0530
C6	2.5188	1.5375	1.5515	2.8374	3.0225		2.5014	2.5014	3.4717	2.1709	2.1915	2.1906	3.8940	3.0530	3.5812	3.9342	1.0929	1.0939	3.4541	2.6696	2.8329	3.4491
C7	2.5188	1.5375	2.8374	3.0225	1.5515	2.5014		2.5014	3.4717	2.1709	3.8940	3.0530	3.5812	3.9342	2.1915	2.1906	2.8329	3.4491	1.0929	1.0939	3.4541	2.6696
C8	2.5188	1.5375	3.0225	1.5515	2.8374	2.5014	2.5014		3.4717	2.1709	3.5812	3.9342	2.1915	2.1906	3.8940	3.0530	3.4541	2.6696	2.8329	3.4491	1.0929	1.0939
H9	1.0933	3.6846	2.1709	2.1709	2.1709	3.4717	3.4717	3.4717		4.7779	2.4469	2.5443	2.4469	2.5443	2.4469	2.5443	4.2492	4.0243	4.2492	4.0243	4.2492	4.0243
H10	3.6846	1.0933	3.4717	3.4717	3.4717	2.1709	2.1709	2.1709	4.7779		4.2492	4.0243	4.2492	4.0243	4.2492	4.0243	2.4469	2.5443	2.4469	2.5443	2.4469	2.5443
H11	2.1727	3.3565	1.0929	2.8329	3.4541	2.1915	3.8940	3.5812	2.4469	4.2492		1.7547	3.7628	2.5643	3.7628	4.2967	2.8191	2.3403	4.9260	4.1328	3.9045	4.5802
H12	2.1609	3.1531	1.0939	3.4491	2.6696	2.1906	3.0530	3.9342	2.5443	4.0243	1.7547		4.2967	3.7117	2.5643	3.7117	2.3403	2.9896	4.1328	2.9207	4.5802	4.7441
H13	2.1727	3.3565	3.4541	1.0929	2.8329	3.8940	3.5812	2.1915	2.4469	4.2492	3.7628	4.2967		1.7547	3.7628	2.5643	4.9260	4.1328	3.9045	4.5802	2.8191	2.3403
H14	2.1609	3.1531	2.6696	1.0939	3.4491	3.0530	3.9342	2.1906	2.5443	4.0243	2.5643	3.7117	1.7547		4.2967	3.7117	4.1328	2.9207	4.5802	4.7441	2.3403	2.9896
H15	2.1727	3.3565	2.8329	3.4541	1.0929	3.5812	2.1915	3.8940	2.4469	4.2492	3.7628	2.5643	3.7628	4.2967		1.7547	3.9045	4.5802	2.8191	2.3403	4.9260	4.1328
H16	2.1609	3.1531	3.4491	2.6696	1.0939	3.9342	2.1906	3.0530	2.5443	4.0243	4.2967	3.7117	2.5643	3.7117	1.7547		4.5802	4.7441	2.3403	2.9896	4.1328	2.9207
H17	3.3565	2.1727	2.1915	3.8940	3.5812	1.0929	2.8329	3.4541	4.2492	2.4469	2.8191	2.3403	4.9260	4.1328	3.9045	4.5802		1.7547	3.7628	2.5643	3.7628	4.2967
H18	3.1531	2.1609	2.1906	3.0530	3.9342	1.0939	3.4491	2.6696	4.0243	2.5443	2.3403	2.9896	4.1328	2.9207	4.5802	4.7441	1.7547		4.2967	3.7117	2.5643	3.7117
H19	3.3565	2.1727	3.8940	3.5812	2.1915	3.4541	1.0929	2.8329	4.2492	2.4469	4.9260	4.1328	3.9045	4.5802	2.8191	2.3403	3.7628	4.2967		1.7547	3.7628	2.5643
H20	3.1531	2.1609	3.0530	3.9342	2.1906	2.6696	1.0939	3.4491	4.0243	2.5443	4.1328	2.9207	4.5802	4.7441	2.3403	2.9896	2.5643	3.7117	1.7547		4.2967	3.7117
H21	3.3565	2.1727	3.5812	2.1915	3.8940	2.8329	3.4541	1.0929	4.2492	2.4469	3.9045	4.5802	2.8191	2.3403	4.9260	4.1328	3.7628	2.5643	3.7628	4.2967		1.7547
H22	3.1531	2.1609	3.9342	2.1906	3.0530	3.4491	2.6696	1.0939	4.0243	2.5443	4.5802	4.7441	2.3403	2.9896	4.1328	2.9207	4.2967	3.7117	2.5643	3.7117	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	109.257	C1	C3	H11	110.230
C1	C3	H12	109.249	C1	C4	C8	109.257
C1	C4	H13	110.230	C1	C4	H14	109.249
C1	C5	C7	109.257	C1	C5	H15	110.230
C1	C5	H17	69.130	C2	C6	C3	109.257
C2	C6	H17	110.230	C2	C6	H18	109.249
C2	C7	C5	109.257	C2	C7	H19	110.230
C2	C7	H20	109.249	C2	C8	C4	109.257
C2	C8	H21	110.230	C2	C8	H22	109.249
C3	C1	C4	108.869	C3	C1	C5	108.869
C3	C1	H9	110.067	C3	C6	H17	110.741
C3	C6	H18	110.612	C4	C1	C5	108.869
C4	C1	H9	110.067	C4	C8	H21	110.741
C4	C8	H22	110.612	C5	C1	H9	110.067
C5	C7	H19	110.741	C5	C7	H20	110.612
C6	C2	C7	108.869	C6	C2	C8	108.869
C6	C2	H10	110.067	C6	C3	H11	110.741
C6	C3	H12	110.612	C7	C2	C8	108.869
C7	C2	H10	110.067	C7	C5	H15	110.741
C7	C5	H16	110.612	C8	C2	H10	110.067
C8	C4	H13	110.741	C8	C4	H14	110.612
H11	C3	H12	106.718	H13	C4	H14	106.718
H15	C5	H16	106.718	H17	C6	H18	106.718
H19	C7	H20	106.718	H21	C8	H22	106.718

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-312.347047
Energy at 298.15K	-312.364562
HF Energy	-311.123967
Nuclear repulsion energy	413.388115

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	2952	0.00
2	A₁	3122	2939	0.00
3	A₁	3100	2919	0.00
4	A₁	1580	1487	0.00
5	A₁	1412	1329	0.00
6	A₁	1298	1222	0.00
7	A₁	1063	1001	0.00
8	A₁	954	898	0.00
9	A₁	820	772	0.00
10	A₁	648	610	0.00
11	A₁	107	101	0.00
12	A₂	3149	2965	14.35
13	A₂	3118	2935	143.23
14	A₂	3091	2910	29.78
15	A₂	1551	1460	0.73
16	A₂	1419	1336	1.32
17	A₂	1165	1096	0.07
18	A₂	1025	965	0.80
19	A₂	828	779	0.21
20	A₂	789	742	0.09
21	E	3156	2971	89.79
21	E	3156	2971	89.79
22	E	3135	2951	14.61
22	E	3135	2951	14.61
23	E	3103	2921	70.68
23	E	3103	2921	70.68
24	E	3093	2912	4.54
24	E	3093	2912	4.54
25	E	1560	1468	4.55
25	E	1560	1468	4.55
26	E	1541	1451	0.09
26	E	1541	1451	0.09
27	E	1431	1347	0.23
27	E	1431	1347	0.23
28	E	1404	1321	0.10
28	E	1404	1321	0.10
29	E	1375	1294	0.03
29	E	1375	1294	0.03
30	E	1348	1269	1.42
30	E	1348	1269	1.42
31	E	1294	1219	0.46
31	E	1294	1219	0.46
32	E	1185	1116	0.01
32	E	1185	1116	0.01
33	E	1147	1079	0.20
33	E	1147	1079	0.20
34	E	1112	1047	0.09
34	E	1112	1047	0.09
35	E	1000	941	0.03
35	E	1000	941	0.03
36	E	906	853	0.68
36	E	906	853	0.68
37	E	852	802	0.52
37	E	852	802	0.52
38	E	508	478	0.03
38	E	508	478	0.03
39	E	378	356	0.07
39	E	378	356	0.07
40	E	275	259	0.01
40	E	275	259	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46488.3 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 43764.1 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/6-31G**

A	B	C
0.08165	0.07900	0.07900

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

Geometric Data calculated at QCISD/6-31G**

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	0.735	2.034	1.172
H12	-1.042	1.933	1.204
H13	1.394	-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	-0.735	2.034	-1.172
H18	1.042	1.933	-1.204
H19	-1.394	-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		2.5821	1.5306	1.5306	1.5306	2.5106	2.5106	2.5106	1.1078	3.6899	2.1658	2.1977	2.1658	2.1977	2.1658	2.1977	3.2780	3.3235	3.2780	3.3235	3.2780	3.3235
C2	2.5821		2.5106	2.5106	2.5106	1.5306	1.5306	1.5306	3.6899	1.1078	3.2780	3.3235	3.2780	3.3235	3.2780	3.3235	2.1658	2.1977	2.1658	2.1977	2.1658	2.1977
C3	1.5306	2.5106		2.4908	2.4908	1.5485	2.8298	3.0101	2.1751	3.4771	1.1093	1.1472	3.4563	2.7800	2.7477	3.4925	2.1251	2.3346	3.8667	3.2389	3.4712	4.0470
C4	1.5306	2.5106	2.4908		2.4908	2.8298	3.0101	1.5485	2.1751	3.4771	2.7477	3.4925	1.1093	1.1472	3.4563	2.7800	3.8667	3.2389	3.4712	4.0470	2.1251	2.3346
C5	1.5306	2.5106	2.4908	2.4908		3.0101	1.5485	2.8298	2.1751	3.4771	3.4563	2.7800	2.7477	3.4925	1.1093	1.1472	3.4712	4.0470	2.1251	2.3346	3.8667	3.2389
C6	2.5106	1.5306	1.5485	2.8298	3.0101		2.4908	2.4908	3.4771	2.1751	2.1251	2.3346	3.8667	3.2389	3.4712	4.0470	1.1093	1.1472	3.4563	2.7800	2.7477	3.4925
C7	2.5106	1.5306	2.8298	3.0101	1.5485	2.4908		2.4908	3.4771	2.1751	3.8667	3.2389	3.4712	4.0470	2.1251	2.3346	2.7477	3.4925	1.1093	1.1472	3.4563	2.7800
C8	2.5106	1.5306	3.0101	1.5485	2.8298	2.4908	2.4908		3.4771	2.1751	3.4712	4.0470	2.1251	2.3346	3.8667	3.2389	3.4563	2.7800	2.7477	3.4925	1.1093	1.1472
H9	1.1078	3.6899	2.1751	2.1751	2.1751	3.4771	3.4771	3.4771		4.7977	2.4861	2.5001	2.4861	2.5001	2.4861	2.5001	4.1750	4.2190	4.1750	4.2190	4.1750	4.2190
H10	3.6899	1.1078	3.4771	3.4771	3.4771	2.1751	2.1751	2.1751	4.7977		4.1750	4.2190	4.1750	4.2190	4.1750	4.2190	2.4861	2.5001	2.4861	2.5001	2.4861	2.5001
H11	2.1658	3.2780	1.1093	2.7477	3.4563	2.1251	3.8667	3.4712	2.4861	4.1750		1.7800	3.7456	2.5562	3.7456	4.3354	2.7670	2.3980	4.8604	4.3160	3.6433	4.5885
H12	2.1977	3.3235	1.1472	3.4925	2.7800	2.3346	3.2389	4.0470	2.5001	4.2190	1.7800		4.3354	3.8035	2.5562	3.8035	2.3980	3.1844	4.3160	3.3331	4.5885	5.0067
H13	2.1658	3.2780	3.4563	1.1093	2.7477	3.8667	3.4712	2.1251	2.4861	4.1750	3.7456	4.3354		1.7800	3.7456	2.5562	4.8604	4.3160	3.6433	4.5885	2.7670	2.3980
H14	2.1977	3.3235	2.7800	1.1472	3.4925	3.2389	4.0470	2.3346	2.5001	4.2190	2.5562	3.8035	1.7800		4.3354	3.8035	4.3160	3.3331	4.5885	5.0067	2.3980	3.1844
H15	2.1658	3.2780	2.7477	3.4563	1.1093	3.4712	2.1251	3.8667	2.4861	4.1750	3.7456	2.5562	3.7456	4.3354		1.7800	3.6433	4.5885	2.7670	2.3980	4.8604	4.3160
H16	2.1977	3.3235	3.4925	2.7800	1.1472	4.0470	2.3346	3.2389	2.5001	4.2190	4.3354	3.8035	2.5562	3.8035	1.7800		4.5885	5.0067	2.3980	3.1844	4.3160	3.3331
H17	3.2780	2.1658	2.1251	3.8667	3.4712	1.1093	2.7477	3.4563	4.1750	2.4861	2.7670	2.3980	4.8604	4.3160	3.6433	4.5885		1.7800	3.7456	2.5562	3.7456	4.3354
H18	3.3235	2.1977	2.3346	3.2389	4.0470	1.1472	3.4925	2.7800	4.2190	2.5001	2.3980	3.1844	4.3160	3.3331	4.5885	5.0067	1.7800		4.3354	3.8035	2.5562	3.8035
H19	3.2780	2.1658	3.8667	3.4712	2.1251	3.4563	1.1093	2.7477	4.1750	2.4861	4.8604	4.3160	3.6433	4.5885	2.7670	2.3980	3.7456	4.3354		1.7800	3.7456	2.5562
H20	3.3235	2.1977	3.2389	4.0470	2.3346	2.7800	1.1472	3.4925	4.2190	2.5001	4.3160	3.3331	4.5885	5.0067	2.3980	3.1844	2.5562	3.8035	1.7800		4.3354	3.8035
H21	3.2780	2.1658	3.4712	2.1251	3.8667	2.7477	3.4563	1.1093	4.1750	2.4861	3.6433	4.5885	2.7670	2.3980	4.8604	4.3160	3.7456	2.5562	3.7456	4.3354		1.7800
H22	3.3235	2.1977	4.0470	2.3346	3.2389	3.4925	2.7800	1.1472	4.2190	2.5001	4.5885	5.0067	2.3980	3.1844	4.3160	3.3331	4.3354	3.8035	2.5562	3.8035	1.7800

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	109.252	C1	C3	H11	109.209
C1	C3	H12	109.477	C1	C4	C8	109.252
C1	C4	H13	109.209	C1	C4	H14	109.477
C1	C5	C7	109.252	C1	C5	H15	109.209
C1	C5	H17	69.929	C2	C6	C3	109.252
C2	C6	H17	109.209	C2	C6	H18	109.477
C2	C7	C5	109.252	C2	C7	H19	109.209
C2	C7	H20	109.477	C2	C8	C4	109.252
C2	C8	H21	109.209	C2	C8	H22	109.477
C3	C1	C4	108.912	C3	C1	C5	108.912
C3	C1	H9	110.025	C3	C6	H17	104.974
C3	C6	H18	119.259	C4	C1	C5	108.912
C4	C1	H9	110.025	C4	C8	H21	104.974
C4	C8	H22	119.259	C5	C1	H9	110.025
C5	C7	H19	104.974	C5	C7	H20	119.259
C6	C2	C7	108.912	C6	C2	C8	108.912
C6	C2	H10	110.025	C6	C3	H11	104.974
C6	C3	H12	119.259	C7	C2	C8	108.912
C7	C2	H10	110.025	C7	C5	H15	104.974
C7	C5	H16	119.259	C8	C2	H10	110.025
C8	C4	H13	104.974	C8	C4	H14	119.259
H11	C3	H12	104.138	H13	C4	H14	104.138
H15	C5	H16	104.138	H17	C6	H18	104.138
H19	C7	H20	104.138	H21	C8	H22	104.138

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/6-31G**

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/6-31G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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