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 CISD/6-311G*

	hartrees
Energy at 0K	-312.066029
Energy at 298.15K	-312.083766
HF Energy	-311.154826
Nuclear repulsion energy	414.895589

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 CISD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	2949	0.00
2	A₁	3174	2937	0.00
3	A₁	3155	2919	0.00
4	A₁	1624	1503	0.00
5	A₁	1460	1351	0.00
6	A₁	1340	1240	0.00
7	A₁	1094	1012	0.00
8	A₁	985	912	0.00
9	A₁	841	778	0.00
10	A₁	666	617	0.00
11	A₁	94	87	0.00
12	A₂	3199	2960	18.13
13	A₂	3173	2936	179.89
14	A₂	3144	2909	31.25
15	A₂	1593	1474	3.59
16	A₂	1461	1351	0.19
17	A₂	1205	1115	0.00
18	A₂	1055	976	1.46
19	A₂	850	787	0.93
20	A₂	816	755	0.33
21	E	3207	2967	113.30
21	E	3207	2967	113.30
22	E	3181	2944	18.17
22	E	3181	2944	18.17
23	E	3158	2922	79.40
23	E	3158	2922	79.40
24	E	3145	2910	4.21
24	E	3145	2910	4.21
25	E	1601	1482	9.82
25	E	1601	1482	9.82
26	E	1579	1461	0.17
26	E	1579	1461	0.17
27	E	1472	1362	0.29
27	E	1472	1362	0.29
28	E	1449	1340	0.02
28	E	1449	1340	0.02
29	E	1417	1311	0.01
29	E	1417	1311	0.01
30	E	1395	1291	3.17
30	E	1395	1291	3.17
31	E	1336	1237	0.57
31	E	1336	1237	0.57
32	E	1222	1131	0.02
32	E	1222	1131	0.02
33	E	1181	1093	0.28
33	E	1181	1093	0.28
34	E	1146	1060	0.14
34	E	1146	1060	0.14
35	E	1025	948	0.02
35	E	1025	948	0.02
36	E	930	861	1.73
36	E	930	861	1.73
37	E	875	810	1.15
37	E	875	810	1.15
38	E	528	489	0.03
38	E	528	489	0.03
39	E	393	363	0.02
39	E	393	363	0.02
40	E	288	266	0.01
40	E	288	266	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47583.8 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 44029.3 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 CISD/6-311G*

A	B	C
0.08228	0.07950	0.07950

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

Geometric Data calculated at CISD/6-311G*

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	-0.095	1.435	0.767
C4	1.291	-0.635	0.767
C5	-1.195	-0.800	0.767
C6	0.095	1.435	-0.767
C7	-1.291	-0.635	-0.767
C8	1.195	-0.800	-0.767
H9	0.000	0.000	2.379
H10	0.000	0.000	-2.379
H11	0.654	2.061	1.248
H12	-1.064	1.854	1.034
H13	1.458	-1.597	1.248
H14	2.138	-0.006	1.034
H15	-2.112	-0.464	1.248
H16	-1.074	-1.849	1.034
H17	-0.654	2.061	-1.248
H18	1.064	1.854	-1.034
H19	-1.458	-1.597	-1.248
H20	-2.138	-0.006	-1.034
H21	2.112	-0.464	-1.248
H22	1.074	-1.849	-1.034

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		2.5811	1.5308	1.5308	1.5308	2.5104	2.5104	2.5104	1.0888	3.6699	2.1625	2.1532	2.1625	2.1532	2.1625	2.1532	3.3346	3.1584	3.3346	3.1584	3.3346	3.1584
C2	2.5811		2.5104	2.5104	2.5104	1.5308	1.5308	1.5308	3.6699	1.0888	3.3346	3.1584	3.3346	3.1584	3.3346	3.1584	2.1625	2.1532	2.1625	2.1532	2.1625	2.1532
C3	1.5308	2.5104		2.4914	2.4914	1.5455	2.8405	3.0024	2.1608	3.4595	1.0882	1.0890	3.4404	2.6709	2.8116	3.4371	2.1827	2.1825	3.8872	3.0811	3.5408	3.9236
C4	1.5308	2.5104	2.4914		2.4914	2.8405	3.0024	1.5455	2.1608	3.4595	2.8116	3.4371	1.0882	1.0890	3.4404	2.6709	3.8872	3.0811	3.5408	3.9236	2.1827	2.1825
C5	1.5308	2.5104	2.4914	2.4914		3.0024	1.5455	2.8405	2.1608	3.4595	3.4404	2.6709	2.8116	3.4371	1.0882	1.0890	3.5408	3.9236	2.1827	2.1825	3.8872	3.0811
C6	2.5104	1.5308	1.5455	2.8405	3.0024		2.4914	2.4914	3.4595	2.1608	2.1827	2.1825	3.8872	3.0811	3.5408	3.9236	1.0882	1.0890	3.4404	2.6709	2.8116	3.4371
C7	2.5104	1.5308	2.8405	3.0024	1.5455	2.4914		2.4914	3.4595	2.1608	3.8872	3.0811	3.5408	3.9236	2.1827	2.1825	2.8116	3.4371	1.0882	1.0890	3.4404	2.6709
C8	2.5104	1.5308	3.0024	1.5455	2.8405	2.4914	2.4914		3.4595	2.1608	3.5408	3.9236	2.1827	2.1825	3.8872	3.0811	3.4404	2.6709	2.8116	3.4371	1.0882	1.0890
H9	1.0888	3.6699	2.1608	2.1608	2.1608	3.4595	3.4595	3.4595		4.7587	2.4401	2.5259	2.4401	2.5259	2.4401	2.5259	4.2230	4.0278	4.2230	4.0278	4.2230	4.0278
H10	3.6699	1.0888	3.4595	3.4595	3.4595	2.1608	2.1608	2.1608	4.7587		4.2230	4.0278	4.2230	4.0278	4.2230	4.0278	2.4401	2.5259	2.4401	2.5259	2.4401	2.5259
H11	2.1625	3.3346	1.0882	2.8116	3.4404	2.1827	3.8872	3.5408	2.4401	4.2230		1.7437	3.7448	2.5530	3.7448	4.2796	2.8184	2.3281	4.9060	4.1563	3.8381	4.5463
H12	2.1532	3.1584	1.0890	3.4371	2.6709	2.1825	3.0811	3.9236	2.5259	4.0278	1.7437		4.2796	3.7029	2.5530	3.7029	2.3281	2.9677	4.1563	2.9818	4.5463	4.7498
H13	2.1625	3.3346	3.4404	1.0882	2.8116	3.8872	3.5408	2.1827	2.4401	4.2230	3.7448	4.2796		1.7437	3.7448	2.5530	4.9060	4.1563	3.8381	4.5463	2.8184	2.3281
H14	2.1532	3.1584	2.6709	1.0890	3.4371	3.0811	3.9236	2.1825	2.5259	4.0278	2.5530	3.7029	1.7437		4.2796	3.7029	4.1563	2.9818	4.5463	4.7498	2.3281	2.9677
H15	2.1625	3.3346	2.8116	3.4404	1.0882	3.5408	2.1827	3.8872	2.4401	4.2230	3.7448	2.5530	3.7448	4.2796		1.7437	3.8381	4.5463	2.8184	2.3281	4.9060	4.1563
H16	2.1532	3.1584	3.4371	2.6709	1.0890	3.9236	2.1825	3.0811	2.5259	4.0278	4.2796	3.7029	2.5530	3.7029	1.7437		4.5463	4.7498	2.3281	2.9677	4.1563	2.9818
H17	3.3346	2.1625	2.1827	3.8872	3.5408	1.0882	2.8116	3.4404	4.2230	2.4401	2.8184	2.3281	4.9060	4.1563	3.8381	4.5463		1.7437	3.7448	2.5530	3.7448	4.2796
H18	3.1584	2.1532	2.1825	3.0811	3.9236	1.0890	3.4371	2.6709	4.0278	2.5259	2.3281	2.9677	4.1563	2.9818	4.5463	4.7498	1.7437		4.2796	3.7029	2.5530	3.7029
H19	3.3346	2.1625	3.8872	3.5408	2.1827	3.4404	1.0882	2.8116	4.2230	2.4401	4.9060	4.1563	3.8381	4.5463	2.8184	2.3281	3.7448	4.2796		1.7437	3.7448	2.5530
H20	3.1584	2.1532	3.0811	3.9236	2.1825	2.6709	1.0890	3.4371	4.0278	2.5259	4.1563	2.9818	4.5463	4.7498	2.3281	2.9677	2.5530	3.7029	1.7437		4.2796	3.7029
H21	3.3346	2.1625	3.5408	2.1827	3.8872	2.8116	3.4404	1.0882	4.2230	2.4401	3.8381	4.5463	2.8184	2.3281	4.9060	4.1563	3.7448	2.5530	3.7448	4.2796		1.7437
H22	3.1584	2.1532	3.9236	2.1825	3.0811	3.4371	2.6709	1.0890	4.0278	2.5259	4.5463	4.7498	2.3281	2.9677	4.1563	2.9818	4.2796	3.7029	2.5530	3.7029	1.7437

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	109.381	C1	C3	H11	110.174
C1	C3	H12	109.394	C1	C4	C8	109.381
C1	C4	H13	110.174	C1	C4	H14	109.394
C1	C5	C7	109.381	C1	C5	H15	110.174
C1	C5	H17	69.700	C2	C6	C3	109.381
C2	C6	H17	110.174	C2	C6	H18	109.394
C2	C7	C5	109.381	C2	C7	H19	110.174
C2	C7	H20	109.394	C2	C8	C4	109.381
C2	C8	H21	110.174	C2	C8	H22	109.394
C3	C1	C4	108.932	C3	C1	C5	108.932
C3	C1	H9	110.005	C3	C6	H17	110.745
C3	C6	H18	110.679	C4	C1	C5	108.932
C4	C1	H9	110.005	C4	C8	H21	110.745
C4	C8	H22	110.679	C5	C1	H9	110.005
C5	C7	H19	110.745	C5	C7	H20	110.679
C6	C2	C7	108.932	C6	C2	C8	108.932
C6	C2	H10	110.005	C6	C3	H11	110.745
C6	C3	H12	110.679	C7	C2	C8	108.932
C7	C2	H10	110.005	C7	C5	H15	110.745
C7	C5	H16	110.679	C8	C2	H10	110.005
C8	C4	H13	110.745	C8	C4	H14	110.679
H11	C3	H12	106.427	H13	C4	H14	106.427
H15	C5	H16	106.427	H17	C6	H18	106.427
H19	C7	H20	106.427	H21	C8	H22	106.427

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-312.066029
Energy at 298.15K	-312.083767
HF Energy	-311.154822
Nuclear repulsion energy	414.904058

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 CISD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	2949	0.00
2	A₁	3174	2937	0.00
3	A₁	3155	2919	0.00
4	A₁	1624	1503	0.00
5	A₁	1460	1350	0.00
6	A₁	1340	1240	0.00
7	A₁	1094	1012	0.00
8	A₁	985	912	0.00
9	A₁	841	778	0.00
10	A₁	666	617	0.00
11	A₁	95	88	0.00
12	A₂	3199	2960	18.08
13	A₂	3173	2936	180.29
14	A₂	3144	2909	30.86
15	A₂	1593	1474	3.59
16	A₂	1460	1351	0.19
17	A₂	1204	1114	0.00
18	A₂	1055	976	1.46
19	A₂	850	787	0.93
20	A₂	816	755	0.33
21	E	3207	2967	113.27
21	E	3207	2967	113.27
22	E	3181	2944	18.14
22	E	3181	2944	18.14
23	E	3158	2922	79.47
23	E	3158	2922	79.47
24	E	3146	2911	4.19
24	E	3146	2911	4.19
25	E	1601	1482	9.82
25	E	1601	1482	9.82
26	E	1579	1461	0.17
26	E	1579	1461	0.17
27	E	1472	1362	0.29
27	E	1472	1362	0.29
28	E	1449	1340	0.02
28	E	1449	1340	0.02
29	E	1417	1311	0.01
29	E	1417	1311	0.01
30	E	1395	1291	3.16
30	E	1395	1291	3.16
31	E	1336	1237	0.57
31	E	1336	1237	0.57
32	E	1222	1131	0.02
32	E	1222	1131	0.02
33	E	1181	1093	0.28
33	E	1181	1093	0.28
34	E	1146	1060	0.14
34	E	1146	1060	0.14
35	E	1025	948	0.02
35	E	1025	948	0.02
36	E	930	861	1.73
36	E	930	861	1.73
37	E	875	809	1.15
37	E	875	809	1.15
38	E	528	489	0.03
38	E	528	489	0.03
39	E	392	363	0.02
39	E	392	363	0.02
40	E	288	266	0.01
40	E	288	266	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47584.3 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 44029.7 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 CISD/6-311G*

A	B	C
0.08228	0.07950	0.07950

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

Geometric Data calculated at CISD/6-311G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.288
C2	0.000	0.000	-1.288
C3	-0.107	1.431	0.765
C4	1.293	-0.623	0.765
C5	-1.186	-0.808	0.765
C6	0.107	1.431	-0.765
C7	-1.293	-0.623	-0.765
C8	1.186	-0.808	-0.765
H9	0.000	0.000	2.394
H10	0.000	0.000	-2.394
H11	0.732	2.030	1.169
H12	-1.042	1.929	1.203
H13	1.392	-1.649	1.169
H14	2.192	-0.062	1.203
H15	-2.124	-0.381	1.169
H16	-1.150	-1.867	1.203
H17	-0.732	2.030	-1.169
H18	1.042	1.929	-1.203
H19	-1.392	-1.649	-1.169
H20	-2.192	-0.062	-1.203
H21	2.124	-0.381	-1.169
H22	1.150	-1.867	-1.203

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		2.5756	1.5271	1.5271	1.5271	2.5047	2.5047	2.5047	1.1059	3.6815	2.1612	2.1943	2.1612	2.1943	2.1612	2.1943	3.2698	3.3182	3.2698	3.3182	3.2698	3.3182
C2	2.5756		2.5047	2.5047	2.5047	1.5271	1.5271	1.5271	3.6815	1.1059	3.2698	3.3182	3.2698	3.3182	3.2698	3.3182	2.1612	2.1943	2.1612	2.1943	2.1612	2.1943
C3	1.5271	2.5047		2.4853	2.4853	1.5450	2.8223	3.0042	2.1705	3.4694	1.1069	1.1464	3.4488	2.7758	2.7415	3.4864	2.1187	2.3325	3.8569	3.2324	3.4642	4.0407
C4	1.5271	2.5047	2.4853		2.4853	2.8223	3.0042	1.5450	2.1705	3.4694	2.7415	3.4864	1.1069	1.1464	3.4488	2.7758	3.8569	3.2324	3.4642	4.0407	2.1187	2.3325
C5	1.5271	2.5047	2.4853	2.4853		3.0042	1.5450	2.8223	2.1705	3.4694	3.4488	2.7758	2.7415	3.4864	1.1069	1.1464	3.4642	4.0407	2.1187	2.3325	3.8569	3.2324
C6	2.5047	1.5271	1.5450	2.8223	3.0042		2.4853	2.4853	3.4694	2.1705	2.1187	2.3325	3.8569	3.2324	3.4642	4.0407	1.1069	1.1464	3.4488	2.7758	2.7415	3.4864
C7	2.5047	1.5271	2.8223	3.0042	1.5450	2.4853		2.4853	3.4694	2.1705	3.8569	3.2324	3.4642	4.0407	2.1187	2.3325	2.7415	3.4864	1.1069	1.1464	3.4488	2.7758
C8	2.5047	1.5271	3.0042	1.5450	2.8223	2.4853	2.4853		3.4694	2.1705	3.4642	4.0407	2.1187	2.3325	3.8569	3.2324	3.4488	2.7758	2.7415	3.4864	1.1069	1.1464
H9	1.1059	3.6815	2.1705	2.1705	2.1705	3.4694	3.4694	3.4694		4.7874	2.4814	2.4952	2.4814	2.4952	2.4814	2.4952	4.1650	4.2121	4.1650	4.2121	4.1650	4.2121
H10	3.6815	1.1059	3.4694	3.4694	3.4694	2.1705	2.1705	2.1705	4.7874		4.1650	4.2121	4.1650	4.2121	4.1650	4.2121	2.4814	2.4952	2.4814	2.4952	2.4814	2.4952
H11	2.1612	3.2698	1.1069	2.7415	3.4488	2.1187	3.8569	3.4642	2.4814	4.1650		1.7768	3.7377	2.5517	3.7377	4.3276	2.7578	2.3938	4.8486	4.3068	3.6356	4.5810
H12	2.1943	3.3182	1.1464	3.4864	2.7758	2.3325	3.2324	4.0407	2.4952	4.2121	1.7768		4.3276	3.7977	2.5517	3.7977	2.3938	3.1826	4.3068	3.3279	4.5810	5.0002
H13	2.1612	3.2698	3.4488	1.1069	2.7415	3.8569	3.4642	2.1187	2.4814	4.1650	3.7377	4.3276		1.7768	3.7377	2.5517	4.8486	4.3068	3.6356	4.5810	2.7578	2.3938
H14	2.1943	3.3182	2.7758	1.1464	3.4864	3.2324	4.0407	2.3325	2.4952	4.2121	2.5517	3.7977	1.7768		4.3276	3.7977	4.3068	3.3279	4.5810	5.0001	2.3938	3.1826
H15	2.1612	3.2698	2.7415	3.4488	1.1069	3.4642	2.1187	3.8569	2.4814	4.1650	3.7377	2.5517	3.7377	4.3276		1.7768	3.6356	4.5810	2.7578	2.3938	4.8486	4.3068
H16	2.1943	3.3182	3.4864	2.7758	1.1464	4.0407	2.3325	3.2324	2.4952	4.2121	4.3276	3.7977	2.5517	3.7977	1.7768		4.5810	5.0002	2.3938	3.1826	4.3068	3.3279
H17	3.2698	2.1612	2.1187	3.8569	3.4642	1.1069	2.7415	3.4488	4.1650	2.4814	2.7578	2.3938	4.8486	4.3068	3.6356	4.5810		1.7768	3.7377	2.5517	3.7377	4.3276
H18	3.3182	2.1943	2.3325	3.2324	4.0407	1.1464	3.4864	2.7758	4.2121	2.4952	2.3938	3.1826	4.3068	3.3279	4.5810	5.0002	1.7768		4.3276	3.7977	2.5517	3.7977
H19	3.2698	2.1612	3.8569	3.4642	2.1187	3.4488	1.1069	2.7415	4.1650	2.4814	4.8486	4.3068	3.6356	4.5810	2.7578	2.3938	3.7377	4.3276		1.7768	3.7377	2.5517
H20	3.3182	2.1943	3.2324	4.0407	2.3325	2.7758	1.1464	3.4864	4.2121	2.4952	4.3068	3.3279	4.5810	5.0001	2.3938	3.1826	2.5517	3.7977	1.7768		4.3276	3.7977
H21	3.2698	2.1612	3.4642	2.1187	3.8569	2.7415	3.4488	1.1069	4.1650	2.4814	3.6356	4.5810	2.7578	2.3938	4.8486	4.3068	3.7377	2.5517	3.7377	4.3276		1.7768
H22	3.3182	2.1943	4.0407	2.3325	3.2324	3.4864	2.7758	1.1464	4.2121	2.4952	4.5810	5.0002	2.3938	3.1826	4.3068	3.3279	4.3276	3.7977	2.5517	3.7977	1.7768

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	109.227	C1	C3	H11	109.230
C1	C3	H12	109.496	C1	C4	C8	109.227
C1	C4	H13	109.230	C1	C4	H14	109.496
C1	C5	C7	109.227	C1	C5	H15	109.230
C1	C5	H17	69.868	C2	C6	C3	109.227
C2	C6	H17	109.230	C2	C6	H18	109.496
C2	C7	C5	109.227	C2	C7	H19	109.230
C2	C7	H20	109.496	C2	C8	C4	109.227
C2	C8	H21	109.230	C2	C8	H22	109.496
C3	C1	C4	108.920	C3	C1	C5	108.920
C3	C1	H9	110.017	C3	C6	H17	104.851
C3	C6	H18	119.407	C4	C1	C5	108.920
C4	C1	H9	110.017	C4	C8	H21	104.851
C4	C8	H22	119.406	C5	C1	H9	110.017
C5	C7	H19	104.851	C5	C7	H20	119.406
C6	C2	C7	108.920	C6	C2	C8	108.920
C6	C2	H10	110.017	C6	C3	H11	104.851
C6	C3	H12	119.407	C7	C2	C8	108.920
C7	C2	H10	110.017	C7	C5	H15	104.851
C7	C5	H16	119.406	C8	C2	H10	110.017
C8	C4	H13	104.851	C8	C4	H14	119.406
H11	C3	H12	104.085	H13	C4	H14	104.085
H15	C5	H16	104.085	H17	C6	H18	104.085
H19	C7	H20	104.085	H21	C8	H22	104.085

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CISD/6-311G*

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: CISD/6-311G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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