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/6-31G

	hartrees
Energy at 0K	-311.782751
Energy at 298.15K	-311.800138
HF Energy	-310.969715
Nuclear repulsion energy	407.861673

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3043	2920	0.00
2	A₁	3030	2908	0.00
3	A₁	3008	2887	0.00
4	A₁	1576	1512	0.00
5	A₁	1389	1333	0.00
6	A₁	1291	1239	0.00
7	A₁	1046	1004	0.00
8	A₁	955	916	0.00
9	A₁	797	765	0.00
10	A₁	647	621	0.00
11	A₁	87	84	0.00
12	A₂	3055	2931	12.33
13	A₂	3027	2904	148.59
14	A₂	2999	2878	26.90
15	A₂	1553	1490	2.32
16	A₂	1413	1356	0.03
17	A₂	1160	1113	0.02
18	A₂	1015	974	0.91
19	A₂	807	774	0.04
20	A₂	791	759	0.70
21	E	3063	2939	92.98
21	E	3063	2939	92.98
22	E	3039	2916	13.72
22	E	3039	2916	13.72
23	E	3013	2891	69.58
23	E	3013	2891	69.58
24	E	3001	2880	3.64
24	E	3001	2880	3.64
25	E	1556	1493	8.02
25	E	1556	1493	8.02
26	E	1543	1481	0.06
26	E	1543	1481	0.06
27	E	1427	1369	0.06
27	E	1427	1369	0.06
28	E	1393	1337	0.00
28	E	1393	1337	0.00
29	E	1366	1311	0.09
29	E	1366	1311	0.09
30	E	1321	1267	2.28
30	E	1321	1267	2.28
31	E	1287	1235	0.74
31	E	1287	1235	0.74
32	E	1196	1148	0.08
32	E	1196	1148	0.08
33	E	1144	1098	0.24
33	E	1144	1098	0.24
34	E	1080	1036	0.01
34	E	1080	1036	0.01
35	E	981	941	0.04
35	E	981	941	0.04
36	E	883	848	1.73
36	E	883	848	1.73
37	E	844	810	0.45
37	E	844	810	0.45
38	E	503	482	0.03
38	E	503	482	0.03
39	E	379	363	0.03
39	E	379	363	0.03
40	E	263	252	0.01
40	E	263	252	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45626.0 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 43778.2 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 CCD/6-31G

A	B	C
0.07938	0.07681	0.07681

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

Geometric Data calculated at CCD/6-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.311
C2	0.000	0.000	-1.311
C3	-0.095	1.462	0.780
C4	1.314	-0.649	0.780
C5	-1.219	-0.813	0.780
C6	0.095	1.462	-0.780
C7	-1.314	-0.649	-0.780
C8	1.219	-0.813	-0.780
H9	0.000	0.000	2.415
H10	0.000	0.000	-2.415
H11	0.670	2.092	1.268
H12	-1.079	1.885	1.054
H13	1.477	-1.627	1.268
H14	2.172	-0.008	1.054
H15	-2.147	-0.465	1.268
H16	-1.093	-1.877	1.054
H17	-0.670	2.092	-1.268
H18	1.079	1.885	-1.054
H19	-1.477	-1.627	-1.268
H20	-2.172	-0.008	-1.054
H21	2.147	-0.465	-1.268
H22	1.093	-1.877	-1.054

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		2.6216	1.5585	1.5585	1.5585	2.5536	2.5536	2.5536	1.1044	3.7260	2.1972	2.1874	2.1972	2.1874	2.1972	2.1874	3.3877	3.2108	3.3877	3.2108	3.3877	3.2108
C2	2.6216		2.5536	2.5536	2.5536	1.5585	1.5585	1.5585	3.7260	1.1044	3.3877	3.2108	3.3877	3.2108	3.3877	3.2108	2.1972	2.1874	2.1972	2.1874	2.1972	2.1874
C3	1.5585	2.5536		2.5384	2.5384	1.5724	2.8950	3.0566	2.1955	3.5157	1.1045	1.1053	3.4999	2.7162	2.8575	3.4963	2.2189	2.2182	3.9557	3.1372	3.5970	3.9910
C4	1.5585	2.5536	2.5384		2.5384	2.8950	3.0566	1.5724	2.1955	3.5157	2.8575	3.4963	1.1045	1.1053	3.4999	2.7162	3.9557	3.1372	3.5970	3.9910	2.2189	2.2182
C5	1.5585	2.5536	2.5384	2.5384		3.0566	1.5724	2.8950	2.1955	3.5157	3.4999	2.7162	2.8575	3.4963	1.1045	1.1053	3.5971	3.9910	2.2189	2.2182	3.9557	3.1372
C6	2.5536	1.5585	1.5724	2.8950	3.0566		2.5384	2.5384	3.5157	2.1955	2.2189	2.2182	3.9557	3.1372	3.5970	3.9910	1.1045	1.1053	3.4999	2.7162	2.8575	3.4963
C7	2.5536	1.5585	2.8950	3.0566	1.5724	2.5384		2.5384	3.5157	2.1955	3.9557	3.1372	3.5970	3.9910	2.2189	2.2182	2.8575	3.4963	1.1045	1.1053	3.4999	2.7162
C8	2.5536	1.5585	3.0566	1.5724	2.8950	2.5384	2.5384		3.5157	2.1955	3.5971	3.9910	2.2189	2.2182	3.9557	3.1372	3.4999	2.7162	2.8575	3.4963	1.1045	1.1053
H9	1.1044	3.7260	2.1955	2.1955	2.1955	3.5157	3.5157	3.5157		4.8304	2.4783	2.5637	2.4783	2.5637	2.4783	2.5637	4.2886	4.0928	4.2886	4.0928	4.2886	4.0928
H10	3.7260	1.1044	3.5157	3.5157	3.5157	2.1955	2.1955	2.1955	4.8304		4.2886	4.0928	4.2886	4.0928	4.2886	4.0928	2.4783	2.5637	2.4783	2.5637	2.4783	2.5637
H11	2.1972	3.3877	1.1045	2.8575	3.4999	2.2189	3.9557	3.5971	2.4783	4.2886		1.7746	3.8050	2.5908	3.8050	4.3486	2.8687	2.3663	4.9869	4.2287	3.8925	4.6176
H12	2.1874	3.2108	1.1053	3.4963	2.7162	2.2182	3.1372	3.9910	2.5637	4.0928	1.7746		4.3486	3.7624	2.5908	3.7624	2.3663	3.0161	4.2287	3.0366	4.6176	4.8285
H13	2.1972	3.3877	3.4999	1.1045	2.8575	3.9557	3.5970	2.2189	2.4783	4.2886	3.8050	4.3486		1.7746	3.8050	2.5908	4.9869	4.2287	3.8925	4.6176	2.8687	2.3663
H14	2.1874	3.2108	2.7162	1.1053	3.4963	3.1372	3.9910	2.2182	2.5637	4.0928	2.5908	3.7624	1.7746		4.3486	3.7624	4.2287	3.0366	4.6176	4.8285	2.3663	3.0161
H15	2.1972	3.3877	2.8575	3.4999	1.1045	3.5970	2.2189	3.9557	2.4783	4.2886	3.8050	2.5908	3.8050	4.3486		1.7746	3.8925	4.6176	2.8687	2.3663	4.9869	4.2287
H16	2.1874	3.2108	3.4963	2.7162	1.1053	3.9910	2.2182	3.1372	2.5637	4.0928	4.3486	3.7624	2.5908	3.7624	1.7746		4.6176	4.8285	2.3663	3.0161	4.2287	3.0366
H17	3.3877	2.1972	2.2189	3.9557	3.5971	1.1045	2.8575	3.4999	4.2886	2.4783	2.8687	2.3663	4.9869	4.2287	3.8925	4.6176		1.7746	3.8050	2.5908	3.8050	4.3486
H18	3.2108	2.1874	2.2182	3.1372	3.9910	1.1053	3.4963	2.7162	4.0928	2.5637	2.3663	3.0161	4.2287	3.0366	4.6176	4.8285	1.7746		4.3486	3.7624	2.5908	3.7624
H19	3.3877	2.1972	3.9557	3.5970	2.2189	3.4999	1.1045	2.8575	4.2886	2.4783	4.9869	4.2287	3.8925	4.6176	2.8687	2.3663	3.8050	4.3486		1.7746	3.8050	2.5908
H20	3.2108	2.1874	3.1372	3.9910	2.2182	2.7162	1.1053	3.4963	4.0928	2.5637	4.2287	3.0366	4.6176	4.8285	2.3663	3.0161	2.5908	3.7624	1.7746		4.3486	3.7624
H21	3.3877	2.1972	3.5970	2.2189	3.9557	2.8575	3.4999	1.1045	4.2886	2.4783	3.8925	4.6176	2.8687	2.3663	4.9869	4.2287	3.8050	2.5908	3.8050	4.3486		1.7746
H22	3.2108	2.1874	3.9910	2.2182	3.1372	3.4963	2.7162	1.1053	4.0928	2.5637	4.6176	4.8285	2.3663	3.0161	4.2287	3.0366	4.3486	3.7624	2.5908	3.7624	1.7746

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	109.296	C1	C3	H11	110.025
C1	C3	H12	109.215	C1	C4	C8	109.296
C1	C4	H13	110.025	C1	C4	H14	109.215
C1	C5	C7	109.296	C1	C5	H15	110.025
C1	C5	H17	69.691	C2	C6	C3	109.296
C2	C6	H17	110.025	C2	C6	H18	109.215
C2	C7	C5	109.296	C2	C7	H19	110.025
C2	C7	H20	109.215	C2	C8	C4	109.296
C2	C8	H21	110.025	C2	C8	H22	109.215
C3	C1	C4	109.045	C3	C1	C5	109.045
C3	C1	H9	109.894	C3	C6	H17	110.767
C3	C6	H18	110.659	C4	C1	C5	109.045
C4	C1	H9	109.894	C4	C8	H21	110.767
C4	C8	H22	110.659	C5	C1	H9	109.894
C5	C7	H19	110.767	C5	C7	H20	110.659
C6	C2	C7	109.045	C6	C2	C8	109.045
C6	C2	H10	109.894	C6	C3	H11	110.767
C6	C3	H12	110.659	C7	C2	C8	109.045
C7	C2	H10	109.894	C7	C5	H15	110.767
C7	C5	H16	110.659	C8	C2	H10	109.894
C8	C4	H13	110.767	C8	C4	H14	110.659
H11	C3	H12	106.843	H13	C4	H14	106.843
H15	C5	H16	106.843	H17	C6	H18	106.843
H19	C7	H20	106.843	H21	C8	H22	106.843

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-311.782751
Energy at 298.15K	-311.800135
HF Energy	-310.969724
Nuclear repulsion energy	407.850390

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3043	2920	0.00
2	A₁	3030	2908	0.00
3	A₁	3008	2887	0.00
4	A₁	1576	1512	0.00
5	A₁	1389	1333	0.00
6	A₁	1291	1239	0.00
7	A₁	1046	1004	0.00
8	A₁	955	916	0.00
9	A₁	797	765	0.00
10	A₁	647	621	0.00
11	A₁	86	83	0.00
12	A₂	3055	2931	12.13
13	A₂	3027	2904	148.67
14	A₂	2999	2878	27.10
15	A₂	1553	1490	2.32
16	A₂	1413	1356	0.03
17	A₂	1160	1113	0.02
18	A₂	1015	974	0.91
19	A₂	807	774	0.04
20	A₂	791	759	0.70
21	E	3063	2939	93.09
21	E	3063	2939	93.09
22	E	3039	2916	13.48
22	E	3039	2916	13.48
23	E	3013	2891	69.75
23	E	3013	2891	69.75
24	E	3001	2880	3.59
24	E	3001	2880	3.59
25	E	1556	1493	8.02
25	E	1556	1493	8.02
26	E	1543	1481	0.06
26	E	1543	1481	0.06
27	E	1427	1369	0.06
27	E	1427	1369	0.06
28	E	1393	1337	0.00
28	E	1393	1337	0.00
29	E	1366	1311	0.09
29	E	1366	1311	0.09
30	E	1321	1267	2.29
30	E	1321	1267	2.29
31	E	1287	1235	0.73
31	E	1287	1235	0.73
32	E	1197	1148	0.08
32	E	1197	1148	0.08
33	E	1144	1098	0.24
33	E	1144	1098	0.24
34	E	1080	1036	0.01
34	E	1080	1036	0.01
35	E	981	941	0.04
35	E	981	941	0.04
36	E	883	848	1.73
36	E	883	848	1.73
37	E	844	810	0.45
37	E	844	810	0.45
38	E	503	482	0.03
38	E	503	482	0.03
39	E	379	363	0.03
39	E	379	363	0.03
40	E	263	252	0.01
40	E	263	252	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45625.3 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 43777.5 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/6-31G

A	B	C
0.07938	0.07681	0.07681

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

Geometric Data calculated at CCD/6-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.301
C2	0.000	0.000	-1.301
C3	-0.104	1.446	0.773
C4	1.304	-0.633	0.773
C5	-1.200	-0.813	0.773
C6	0.104	1.446	-0.773
C7	-1.304	-0.633	-0.773
C8	1.200	-0.813	-0.773
H9	0.000	0.000	2.414
H10	0.000	0.000	-2.414
H11	0.740	2.049	1.184
H12	-1.045	1.947	1.210
H13	1.404	-1.665	1.184
H14	2.209	-0.068	1.210
H15	-2.144	-0.383	1.184
H16	-1.164	-1.879	1.210
H17	-0.740	2.049	-1.184
H18	1.045	1.947	-1.210
H19	-1.404	-1.665	-1.184
H20	-2.209	-0.068	-1.210
H21	2.144	-0.383	-1.184
H22	1.164	-1.879	-1.210

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		2.6012	1.5423	1.5423	1.5423	2.5300	2.5300	2.5300	1.1133	3.7146	2.1814	2.2116	2.1814	2.2116	2.1814	2.2116	3.3040	3.3449	3.3040	3.3449	3.3040	3.3449
C2	2.6012		2.5300	2.5300	2.5300	1.5423	1.5423	1.5423	3.7146	1.1133	3.3040	3.3449	3.3040	3.3449	3.3040	3.3449	2.1814	2.2116	2.1814	2.2116	2.1814	2.2116
C3	1.5423	2.5300		2.5103	2.5103	1.5601	2.8547	3.0318	2.1893	3.5011	1.1160	1.1525	3.4816	2.7987	2.7704	3.5162	2.1441	2.3466	3.8983	3.2643	3.4969	4.0733
C4	1.5423	2.5300	2.5103		2.5103	2.8547	3.0318	1.5601	2.1893	3.5011	2.7704	3.5162	1.1160	1.1525	3.4816	2.7987	3.8983	3.2643	3.4969	4.0733	2.1441	2.3466
C5	1.5423	2.5300	2.5103	2.5103		3.0318	1.5601	2.8547	2.1893	3.5011	3.4816	2.7987	2.7704	3.5162	1.1160	1.1525	3.4969	4.0733	2.1441	2.3466	3.8983	3.2643
C6	2.5300	1.5423	1.5601	2.8547	3.0318		2.5103	2.5103	3.5011	2.1893	2.1441	2.3466	3.8983	3.2643	3.4969	4.0733	1.1160	1.1525	3.4816	2.7987	2.7704	3.5162
C7	2.5300	1.5423	2.8547	3.0318	1.5601	2.5103		2.5103	3.5011	2.1893	3.8983	3.2643	3.4969	4.0733	2.1441	2.3466	2.7704	3.5162	1.1160	1.1525	3.4816	2.7987
C8	2.5300	1.5423	3.0318	1.5601	2.8547	2.5103	2.5103		3.5011	2.1893	3.4969	4.0733	2.1441	2.3466	3.8983	3.2643	3.4816	2.7987	2.7704	3.5162	1.1160	1.1525
H9	1.1133	3.7146	2.1893	2.1893	2.1893	3.5011	3.5011	3.5011		4.8279	2.5017	2.5162	2.5017	2.5162	2.5017	2.5162	4.2057	4.2449	4.2057	4.2449	4.2057	4.2449
H10	3.7146	1.1133	3.5011	3.5011	3.5011	2.1893	2.1893	2.1893	4.8279		4.2057	4.2449	4.2057	4.2449	4.2057	4.2449	2.5017	2.5162	2.5017	2.5162	2.5017	2.5162
H11	2.1814	3.3040	1.1160	2.7704	3.4816	2.1441	3.8983	3.4969	2.5017	4.2057		1.7885	3.7729	2.5766	3.7729	4.3645	2.7922	2.4155	4.8986	4.3486	3.6727	4.6188
H12	2.2116	3.3449	1.1525	3.5162	2.7987	2.3466	3.2643	4.0733	2.5162	4.2449	1.7885		4.3645	3.8274	2.5766	3.8274	2.4155	3.1984	4.3486	3.3581	4.6188	5.0373
H13	2.1814	3.3040	3.4816	1.1160	2.7704	3.8983	3.4969	2.1441	2.5017	4.2057	3.7729	4.3645		1.7885	3.7729	2.5766	4.8986	4.3486	3.6727	4.6188	2.7922	2.4155
H14	2.2116	3.3449	2.7987	1.1525	3.5162	3.2643	4.0733	2.3466	2.5162	4.2449	2.5766	3.8274	1.7885		4.3645	3.8274	4.3486	3.3581	4.6188	5.0373	2.4155	3.1984
H15	2.1814	3.3040	2.7704	3.4816	1.1160	3.4969	2.1441	3.8983	2.5017	4.2057	3.7729	2.5766	3.7729	4.3645		1.7885	3.6727	4.6188	2.7922	2.4155	4.8986	4.3486
H16	2.2116	3.3449	3.5162	2.7987	1.1525	4.0733	2.3466	3.2643	2.5162	4.2449	4.3645	3.8274	2.5766	3.8274	1.7885		4.6188	5.0373	2.4155	3.1984	4.3486	3.3581
H17	3.3040	2.1814	2.1441	3.8983	3.4969	1.1160	2.7704	3.4816	4.2057	2.5017	2.7922	2.4155	4.8986	4.3486	3.6727	4.6188		1.7885	3.7729	2.5766	3.7729	4.3645
H18	3.3449	2.2116	2.3466	3.2643	4.0733	1.1525	3.5162	2.7987	4.2449	2.5162	2.4155	3.1984	4.3486	3.3581	4.6188	5.0373	1.7885		4.3645	3.8274	2.5766	3.8274
H19	3.3040	2.1814	3.8983	3.4969	2.1441	3.4816	1.1160	2.7704	4.2057	2.5017	4.8986	4.3486	3.6727	4.6188	2.7922	2.4155	3.7729	4.3645		1.7885	3.7729	2.5766
H20	3.3449	2.2116	3.2643	4.0733	2.3466	2.7987	1.1525	3.5162	4.2449	2.5162	4.3486	3.3581	4.6188	5.0373	2.4155	3.1984	2.5766	3.8274	1.7885		4.3645	3.8274
H21	3.3040	2.1814	3.4969	2.1441	3.8983	2.7704	3.4816	1.1160	4.2057	2.5017	3.6727	4.6188	2.7922	2.4155	4.8986	4.3486	3.7729	2.5766	3.7729	4.3645		1.7885
H22	3.3449	2.2116	4.0733	2.3466	3.2643	3.5162	2.7987	1.1525	4.2449	2.5162	4.6188	5.0373	2.4155	3.1984	4.3486	3.3581	4.3645	3.8274	2.5766	3.8274	1.7885

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	109.267	C1	C3	H11	109.242
C1	C3	H12	109.458	C1	C4	C8	109.267
C1	C4	H13	109.242	C1	C4	H14	109.458
C1	C5	C7	109.267	C1	C5	H15	109.242
C1	C5	H17	69.992	C2	C6	C3	109.267
C2	C6	H17	109.242	C2	C6	H18	109.458
C2	C7	C5	109.267	C2	C7	H19	109.242
C2	C7	H20	109.458	C2	C8	C4	109.267
C2	C8	H21	109.242	C2	C8	H22	109.458
C3	C1	C4	108.936	C3	C1	C5	108.936
C3	C1	H9	110.001	C3	C6	H17	105.284
C3	C6	H18	119.019	C4	C1	C5	108.936
C4	C1	H9	110.001	C4	C8	H21	105.284
C4	C8	H22	119.019	C5	C1	H9	110.001
C5	C7	H19	105.284	C5	C7	H20	119.019
C6	C2	C7	108.936	C6	C2	C8	108.936
C6	C2	H10	110.001	C6	C3	H11	105.284
C6	C3	H12	119.019	C7	C2	C8	108.936
C7	C2	H10	110.001	C7	C5	H15	105.284
C7	C5	H16	119.019	C8	C2	H10	110.001
C8	C4	H13	105.284	C8	C4	H14	119.019
H11	C3	H12	104.070	H13	C4	H14	104.070
H15	C5	H16	104.070	H17	C6	H18	104.070
H19	C7	H20	104.070	H21	C8	H22	104.070

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/6-31G

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: CCD/6-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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