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 MP2/CEP-31G

	hartrees
Energy at 0K	-52.563525
Energy at 298.15K	-52.580533
HF Energy	-51.910512
Nuclear repulsion energy	219.965004

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 MP2/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3087	2983	0.00
2	A₁	3066	2963	0.00
3	A₁	3033	2931	0.00
4	A₁	1541	1489	0.00
5	A₁	1377	1331	0.00
6	A₁	1279	1236	0.00
7	A₁	1040	1005	0.00
8	A₁	940	908	0.00
9	A₁	778	752	0.00
10	A₁	621	600	0.00
11	A₁	94	91	0.00
12	A₂	3103	2998	16.26
13	A₂	3059	2956	209.00
14	A₂	3021	2919	65.34
15	A₂	1513	1462	3.36
16	A₂	1395	1348	0.03
17	A₂	1143	1104	0.01
18	A₂	988	955	1.23
19	A₂	794	767	0.06
20	A₂	773	747	2.60
21	E	3112	3007	143.66
21	E	3112	3007	143.66
22	E	3088	2984	13.23
22	E	3088	2984	13.23
23	E	3035	2933	124.41
23	E	3035	2933	124.41
24	E	3022	2921	7.89
24	E	3022	2921	7.89
25	E	1521	1470	8.79
25	E	1521	1470	8.79
26	E	1505	1454	0.30
26	E	1505	1454	0.30
27	E	1404	1356	0.04
27	E	1404	1356	0.04
28	E	1354	1308	0.41
28	E	1354	1308	0.41
29	E	1346	1301	0.04
29	E	1346	1301	0.04
30	E	1306	1262	4.27
30	E	1306	1262	4.27
31	E	1265	1222	0.45
31	E	1265	1222	0.45
32	E	1175	1135	0.22
32	E	1175	1135	0.22
33	E	1099	1062	0.80
33	E	1099	1062	0.80
34	E	1079	1043	0.00
34	E	1079	1043	0.00
35	E	967	934	0.13
35	E	967	934	0.13
36	E	874	844	4.33
36	E	874	844	4.33
37	E	833	805	0.63
37	E	833	805	0.63
38	E	481	464	0.02
38	E	481	464	0.02
39	E	359	347	0.02
39	E	359	347	0.02
40	E	190	183	0.00
40	E	190	183	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45335.4 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 43807.6 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 MP2/CEP-31G

A	B	C
0.07757	0.07507	0.07507

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

Geometric Data calculated at MP2/CEP-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.327
C2	0.000	0.000	-1.327
C3	-0.109	1.479	0.790
C4	1.335	-0.646	0.790
C5	-1.227	-0.834	0.790
C6	0.109	1.479	-0.790
C7	-1.335	-0.646	-0.790
C8	1.227	-0.834	-0.790
H9	0.000	0.000	2.443
H10	0.000	0.000	-2.443
H11	0.658	2.117	1.287
H12	-1.110	1.895	1.047
H13	1.505	-1.629	1.287
H14	2.196	0.014	1.047
H15	-2.163	-0.489	1.287
H16	-1.086	-1.909	1.047
H17	-0.658	2.117	-1.287
H18	1.110	1.895	-1.047
H19	-1.505	-1.629	-1.287
H20	-2.196	0.014	-1.047
H21	2.163	-0.489	-1.287
H22	1.086	-1.909	-1.047

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		2.6549	1.5778	1.5778	1.5778	2.5854	2.5854	2.5854	1.1154	3.7703	2.2176	2.2140	2.2176	2.2140	2.2176	2.2140	3.4279	3.2345	3.4279	3.2345	3.4279	3.2345
C2	2.6549		2.5854	2.5854	2.5854	1.5778	1.5778	1.5778	3.7703	1.1154	3.4279	3.2345	3.4279	3.2345	3.4279	3.2345	2.2176	2.2140	2.2176	2.2140	2.2176	2.2140
C3	1.5778	2.5854		2.5694	2.5694	1.5949	2.9187	3.1034	2.2209	3.5570	1.1142	1.1143	3.5368	2.7434	2.8879	3.5358	2.2410	2.2433	3.9902	3.1436	3.6531	4.0352
C4	1.5778	2.5854	2.5694		2.5694	2.9187	3.1034	1.5949	2.2209	3.5570	2.8879	3.5358	1.1142	1.1143	3.5368	2.7434	3.9902	3.1436	3.6531	4.0352	2.2410	2.2433
C5	1.5778	2.5854	2.5694	2.5694		3.1034	1.5949	2.9187	2.2209	3.5570	3.5368	2.7434	2.8879	3.5358	1.1142	1.1143	3.6531	4.0352	2.2410	2.2433	3.9902	3.1436
C6	2.5854	1.5778	1.5949	2.9187	3.1034		2.5694	2.5694	3.5570	2.2209	2.2410	2.2433	3.9902	3.1436	3.6531	4.0352	1.1142	1.1143	3.5368	2.7434	2.8879	3.5358
C7	2.5854	1.5778	2.9187	3.1034	1.5949	2.5694		2.5694	3.5570	2.2209	3.9902	3.1436	3.6531	4.0352	2.2410	2.2433	2.8879	3.5358	1.1142	1.1143	3.5368	2.7434
C8	2.5854	1.5778	3.1034	1.5949	2.9187	2.5694	2.5694		3.5570	2.2209	3.6531	4.0352	2.2410	2.2433	3.9902	3.1436	3.5368	2.7434	2.8879	3.5358	1.1142	1.1143
H9	1.1154	3.7703	2.2209	2.2209	2.2209	3.5570	3.5570	3.5570		4.8858	2.5005	2.6021	2.5005	2.6021	2.5005	2.6021	4.3390	4.1236	4.3390	4.1236	4.3390	4.1236
H10	3.7703	1.1154	3.5570	3.5570	3.5570	2.2209	2.2209	2.2209	4.8858		4.3390	4.1236	4.3390	4.1236	4.3390	4.1236	2.5005	2.6021	2.5005	2.6021	2.5005	2.6021
H11	2.2176	3.4279	1.1142	2.8879	3.5368	2.2410	3.9902	3.6531	2.5005	4.3390		1.7980	3.8403	2.6168	3.8403	4.3942	2.8907	2.3877	5.0331	4.2449	3.9595	4.6732
H12	2.2140	3.2345	1.1143	3.5358	2.7434	2.2433	3.1436	4.0352	2.6021	4.1236	1.7980		4.3942	3.8038	2.6168	3.8038	2.3877	3.0518	4.2449	3.0176	4.6732	4.8660
H13	2.2176	3.4279	3.5368	1.1142	2.8879	3.9902	3.6531	2.2410	2.5005	4.3390	3.8403	4.3942		1.7980	3.8403	2.6168	5.0331	4.2449	3.9595	4.6732	2.8907	2.3877
H14	2.2140	3.2345	2.7434	1.1143	3.5358	3.1436	4.0352	2.2433	2.6021	4.1236	2.6168	3.8038	1.7980		4.3942	3.8038	4.2449	3.0176	4.6732	4.8660	2.3877	3.0518
H15	2.2176	3.4279	2.8879	3.5368	1.1142	3.6531	2.2410	3.9902	2.5005	4.3390	3.8403	2.6168	3.8403	4.3942		1.7980	3.9595	4.6732	2.8907	2.3877	5.0331	4.2449
H16	2.2140	3.2345	3.5358	2.7434	1.1143	4.0352	2.2433	3.1436	2.6021	4.1236	4.3942	3.8038	2.6168	3.8038	1.7980		4.6732	4.8660	2.3877	3.0518	4.2449	3.0176
H17	3.4279	2.2176	2.2410	3.9902	3.6531	1.1142	2.8879	3.5368	4.3390	2.5005	2.8907	2.3877	5.0331	4.2449	3.9595	4.6732		1.7980	3.8403	2.6168	3.8403	4.3942
H18	3.2345	2.2140	2.2433	3.1436	4.0352	1.1143	3.5358	2.7434	4.1236	2.6021	2.3877	3.0518	4.2449	3.0176	4.6732	4.8660	1.7980		4.3942	3.8038	2.6168	3.8038
H19	3.4279	2.2176	3.9902	3.6531	2.2410	3.5368	1.1142	2.8879	4.3390	2.5005	5.0331	4.2449	3.9595	4.6732	2.8907	2.3877	3.8403	4.3942		1.7980	3.8403	2.6168
H20	3.2345	2.2140	3.1436	4.0352	2.2433	2.7434	1.1143	3.5358	4.1236	2.6021	4.2449	3.0176	4.6732	4.8660	2.3877	3.0518	2.6168	3.8038	1.7980		4.3942	3.8038
H21	3.4279	2.2176	3.6531	2.2410	3.9902	2.8879	3.5368	1.1142	4.3390	2.5005	3.9595	4.6732	2.8907	2.3877	5.0331	4.2449	3.8403	2.6168	3.8403	4.3942		1.7980
H22	3.2345	2.2140	4.0352	2.2433	3.1436	3.5358	2.7434	1.1143	4.1236	2.6021	4.6732	4.8660	2.3877	3.0518	4.2449	3.0176	4.3942	3.8038	2.6168	3.8038	1.7980

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	109.153	C1	C3	H11	109.729
C1	C3	H12	109.447	C1	C4	C8	109.153
C1	C4	H13	109.729	C1	C4	H14	109.447
C1	C5	C7	109.153	C1	C5	H15	109.729
C1	C5	H17	69.250	C2	C6	C3	109.153
C2	C6	H17	109.729	C2	C6	H18	109.447
C2	C7	C5	109.153	C2	C7	H19	109.729
C2	C7	H20	109.447	C2	C8	C4	109.153
C2	C8	H21	109.729	C2	C8	H22	109.447
C3	C1	C4	109.024	C3	C1	C5	109.024
C3	C1	H9	109.915	C3	C6	H17	110.371
C3	C6	H18	110.545	C4	C1	C5	109.024
C4	C1	H9	109.915	C4	C8	H21	110.371
C4	C8	H22	110.545	C5	C1	H9	109.915
C5	C7	H19	110.371	C5	C7	H20	110.545
C6	C2	C7	109.024	C6	C2	C8	109.024
C6	C2	H10	109.915	C6	C3	H11	110.371
C6	C3	H12	110.545	C7	C2	C8	109.024
C7	C2	H10	109.915	C7	C5	H15	110.371
C7	C5	H16	110.545	C8	C2	H10	109.915
C8	C4	H13	110.371	C8	C4	H14	110.545
H11	C3	H12	107.575	H13	C4	H14	107.575
H15	C5	H16	107.575	H17	C6	H18	107.575
H19	C7	H20	107.575	H21	C8	H22	107.575

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-52.563525
Energy at 298.15K	-52.580529
HF Energy	-51.910516
Nuclear repulsion energy	219.958789

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 MP2/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3087	2983	0.00
2	A₁	3066	2963	0.00
3	A₁	3034	2931	0.00
4	A₁	1541	1489	0.00
5	A₁	1377	1331	0.00
6	A₁	1279	1236	0.00
7	A₁	1040	1005	0.00
8	A₁	940	908	0.00
9	A₁	778	752	0.00
10	A₁	621	600	0.00
11	A₁	93	90	0.00
12	A₂	3103	2998	16.07
13	A₂	3060	2956	209.02
14	A₂	3021	2919	65.60
15	A₂	1513	1462	3.36
16	A₂	1395	1348	0.02
17	A₂	1143	1104	0.01
18	A₂	988	954	1.23
19	A₂	794	768	0.06
20	A₂	774	747	2.60
21	E	3112	3007	143.81
21	E	3112	3007	143.81
22	E	3088	2984	13.08
22	E	3088	2984	13.08
23	E	3035	2933	124.51
23	E	3035	2933	124.51
24	E	3022	2921	7.81
24	E	3022	2921	7.81
25	E	1521	1470	8.79
25	E	1521	1470	8.79
26	E	1505	1454	0.29
26	E	1505	1454	0.29
27	E	1404	1357	0.04
27	E	1404	1357	0.04
28	E	1354	1308	0.41
28	E	1354	1308	0.41
29	E	1346	1301	0.04
29	E	1346	1301	0.04
30	E	1306	1262	4.29
30	E	1306	1262	4.29
31	E	1265	1222	0.44
31	E	1265	1222	0.44
32	E	1175	1135	0.22
32	E	1175	1135	0.22
33	E	1099	1062	0.79
33	E	1099	1062	0.79
34	E	1079	1043	0.00
34	E	1079	1043	0.00
35	E	967	934	0.13
35	E	967	934	0.13
36	E	874	844	4.34
36	E	874	844	4.34
37	E	833	805	0.64
37	E	833	805	0.64
38	E	481	464	0.02
38	E	481	464	0.02
39	E	359	347	0.02
39	E	359	347	0.02
40	E	189	183	0.00
40	E	189	183	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45334.6 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 43806.8 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 MP2/CEP-31G

A	B	C
0.07756	0.07506	0.07506

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

Geometric Data calculated at MP2/CEP-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.309
C2	0.000	0.000	-1.309
C3	-0.107	1.454	0.778
C4	1.313	-0.634	0.778
C5	-1.206	-0.820	0.778
C6	0.107	1.454	-0.778
C7	-1.313	-0.634	-0.778
C8	1.206	-0.820	-0.778
H9	0.000	0.000	2.427
H10	0.000	0.000	-2.427
H11	0.741	2.060	1.189
H12	-1.052	1.958	1.217
H13	1.413	-1.672	1.189
H14	2.221	-0.068	1.217
H15	-2.154	-0.388	1.189
H16	-1.169	-1.890	1.217
H17	-0.741	2.060	-1.189
H18	1.052	1.958	-1.217
H19	-1.413	-1.672	-1.189
H20	-2.221	-0.068	-1.217
H21	2.154	-0.388	-1.189
H22	1.169	-1.890	-1.217

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		2.6178	1.5520	1.5520	1.5520	2.5460	2.5460	2.5460	1.1186	3.7364	2.1921	2.2244	2.1921	2.2244	2.1921	2.2244	3.3210	3.3648	3.3210	3.3648	3.3210	3.3648
C2	2.6178		2.5460	2.5460	2.5460	1.5520	1.5520	1.5520	3.7364	1.1186	3.3210	3.3648	3.3210	3.3648	3.3210	3.3648	2.1921	2.2244	2.1921	2.2244	2.1921	2.2244
C3	1.5520	2.5460		2.5260	2.5260	1.5707	2.8701	3.0528	2.2018	3.5216	1.1201	1.1572	3.5003	2.8166	2.7844	3.5364	2.1531	2.3621	3.9172	3.2814	3.5181	4.0984
C4	1.5520	2.5460	2.5260		2.5260	2.8701	3.0528	1.5707	2.2018	3.5216	2.7844	3.5364	1.1201	1.1572	3.5003	2.8166	3.9172	3.2814	3.5181	4.0984	2.1531	2.3621
C5	1.5520	2.5460	2.5260	2.5260		3.0528	1.5707	2.8701	2.2018	3.5216	3.5003	2.8166	2.7844	3.5364	1.1201	1.1572	3.5181	4.0984	2.1531	2.3621	3.9172	3.2814
C6	2.5460	1.5520	1.5707	2.8701	3.0528		2.5260	2.5260	3.5216	2.2018	2.1531	2.3621	3.9172	3.2814	3.5181	4.0984	1.1201	1.1572	3.5003	2.8166	2.7844	3.5364
C7	2.5460	1.5520	2.8701	3.0528	1.5707	2.5260		2.5260	3.5216	2.2018	3.9172	3.2814	3.5181	4.0984	2.1531	2.3621	2.7844	3.5364	1.1201	1.1572	3.5003	2.8166
C8	2.5460	1.5520	3.0528	1.5707	2.8701	2.5260	2.5260		3.5216	2.2018	3.5181	4.0984	2.1531	2.3621	3.9172	3.2814	3.5003	2.8166	2.7844	3.5364	1.1201	1.1572
H9	1.1186	3.7364	2.2018	2.2018	2.2018	3.5216	3.5216	3.5216		4.8550	2.5150	2.5306	2.5150	2.5306	2.5150	2.5306	4.2271	4.2691	4.2271	4.2691	4.2271	4.2691
H10	3.7364	1.1186	3.5216	3.5216	3.5216	2.2018	2.2018	2.2018	4.8550		4.2271	4.2691	4.2271	4.2691	4.2271	4.2691	2.5150	2.5306	2.5150	2.5306	2.5150	2.5306
H11	2.1921	3.3210	1.1201	2.7844	3.5003	2.1531	3.9172	3.5181	2.5150	4.2271		1.7963	3.7912	2.5919	3.7912	4.3875	2.8016	2.4283	4.9208	4.3694	3.6933	4.6446
H12	2.2244	3.3648	1.1572	3.5364	2.8166	2.3621	3.2814	4.0984	2.5306	4.2691	1.7963		4.3875	3.8495	2.5919	3.8495	2.4283	3.2181	4.3694	3.3761	4.6446	5.0664
H13	2.1921	3.3210	3.5003	1.1201	2.7844	3.9172	3.5181	2.1531	2.5150	4.2271	3.7912	4.3875		1.7963	3.7912	2.5919	4.9208	4.3694	3.6933	4.6446	2.8016	2.4283
H14	2.2244	3.3648	2.8166	1.1572	3.5364	3.2814	4.0984	2.3621	2.5306	4.2691	2.5919	3.8495	1.7963		4.3875	3.8495	4.3694	3.3761	4.6446	5.0664	2.4283	3.2181
H15	2.1921	3.3210	2.7844	3.5003	1.1201	3.5181	2.1531	3.9172	2.5150	4.2271	3.7912	2.5919	3.7912	4.3875		1.7963	3.6933	4.6446	2.8016	2.4283	4.9208	4.3694
H16	2.2244	3.3648	3.5364	2.8166	1.1572	4.0984	2.3621	3.2814	2.5306	4.2691	4.3875	3.8495	2.5919	3.8495	1.7963		4.6446	5.0664	2.4283	3.2181	4.3694	3.3761
H17	3.3210	2.1921	2.1531	3.9172	3.5181	1.1201	2.7844	3.5003	4.2271	2.5150	2.8016	2.4283	4.9208	4.3694	3.6933	4.6446		1.7963	3.7912	2.5919	3.7912	4.3875
H18	3.3648	2.2244	2.3621	3.2814	4.0984	1.1572	3.5364	2.8166	4.2691	2.5306	2.4283	3.2181	4.3694	3.3761	4.6446	5.0664	1.7963		4.3875	3.8495	2.5919	3.8495
H19	3.3210	2.1921	3.9172	3.5181	2.1531	3.5003	1.1201	2.7844	4.2271	2.5150	4.9208	4.3694	3.6933	4.6446	2.8016	2.4283	3.7912	4.3875		1.7963	3.7912	2.5919
H20	3.3648	2.2244	3.2814	4.0984	2.3621	2.8166	1.1572	3.5364	4.2691	2.5306	4.3694	3.3761	4.6446	5.0664	2.4283	3.2181	2.5919	3.8495	1.7963		4.3875	3.8495
H21	3.3210	2.1921	3.5181	2.1531	3.9172	2.7844	3.5003	1.1201	4.2271	2.5150	3.6933	4.6446	2.8016	2.4283	4.9208	4.3694	3.7912	2.5919	3.7912	4.3875		1.7963
H22	3.3648	2.2244	4.0984	2.3621	3.2814	3.5364	2.8166	1.1572	4.2691	2.5306	4.6446	5.0664	2.4283	3.2181	4.3694	3.3761	4.3875	3.8495	2.5919	3.8495	1.7963

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	109.234	C1	C3	H11	109.175
C1	C3	H12	109.521	C1	C4	C8	109.234
C1	C4	H13	109.175	C1	C4	H14	109.521
C1	C5	C7	109.234	C1	C5	H15	109.175
C1	C5	H17	69.879	C2	C6	C3	109.234
C2	C6	H17	109.175	C2	C6	H18	109.521
C2	C7	C5	109.234	C2	C7	H19	109.175
C2	C7	H20	109.521	C2	C8	C4	109.234
C2	C8	H21	109.175	C2	C8	H22	109.521
C3	C1	C4	108.933	C3	C1	C5	108.933
C3	C1	H9	110.004	C3	C6	H17	105.055
C3	C6	H18	119.195	C4	C1	C5	108.933
C4	C1	H9	110.004	C4	C8	H21	105.055
C4	C8	H22	119.195	C5	C1	H9	110.004
C5	C7	H19	105.055	C5	C7	H20	119.195
C6	C2	C7	108.933	C6	C2	C8	108.933
C6	C2	H10	110.004	C6	C3	H11	105.055
C6	C3	H12	119.195	C7	C2	C8	108.933
C7	C2	H10	110.004	C7	C5	H15	105.055
C7	C5	H16	119.195	C8	C2	H10	110.004
C8	C4	H13	105.055	C8	C4	H14	119.195
H11	C3	H12	104.131	H13	C4	H14	104.131
H15	C5	H16	104.131	H17	C6	H18	104.131
H19	C7	H20	104.131	H21	C8	H22	104.131

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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