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/3-21G*

	hartrees
Energy at 0K	-310.200512
Energy at 298.15K	-310.217846
HF Energy	-309.388607
Nuclear repulsion energy	408.372793

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3058	2939	0.00
2	A₁	3045	2927	0.00
3	A₁	3025	2907	0.00
4	A₁	1586	1525	0.00
5	A₁	1379	1326	0.00
6	A₁	1306	1255	0.00
7	A₁	1022	982	0.00
8	A₁	953	916	0.00
9	A₁	777	747	0.00
10	A₁	631	606	0.00
11	A₁	87	84	0.00
12	A₂	3070	2951	10.23
13	A₂	3044	2926	105.58
14	A₂	3015	2898	25.41
15	A₂	1561	1500	2.82
16	A₂	1411	1357	0.22
17	A₂	1191	1145	0.01
18	A₂	1013	974	1.30
19	A₂	798	767	0.01
20	A₂	778	747	1.30
21	E	3077	2958	68.18
21	E	3077	2958	68.18
22	E	3053	2934	11.27
22	E	3053	2934	11.27
23	E	3028	2910	54.78
23	E	3028	2910	54.78
24	E	3017	2900	2.75
24	E	3017	2900	2.75
25	E	1567	1506	8.15
25	E	1567	1506	8.15
26	E	1553	1493	0.10
26	E	1553	1493	0.10
27	E	1427	1372	0.24
27	E	1427	1372	0.24
28	E	1396	1342	0.01
28	E	1396	1342	0.01
29	E	1370	1316	0.11
29	E	1370	1316	0.11
30	E	1324	1273	3.00
30	E	1324	1273	3.00
31	E	1296	1245	0.66
31	E	1296	1245	0.66
32	E	1204	1157	0.10
32	E	1204	1157	0.10
33	E	1140	1096	0.40
33	E	1140	1096	0.40
34	E	1058	1017	0.01
34	E	1058	1017	0.01
35	E	971	933	0.05
35	E	971	933	0.05
36	E	863	829	2.31
36	E	863	829	2.31
37	E	833	800	0.30
37	E	833	800	0.30
38	E	507	487	0.05
38	E	507	487	0.05
39	E	374	360	0.00
39	E	374	360	0.00
40	E	263	253	0.01
40	E	263	253	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45695.3 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 43917.7 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 QCISD/3-21G*

A	B	C
0.07967	0.07696	0.07696

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

Geometric Data calculated at QCISD/3-21G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.313
C2	0.000	0.000	-1.313
C3	-0.108	1.460	0.781
C4	1.318	-0.636	0.781
C5	-1.210	-0.824	0.781
C6	0.108	1.460	-0.781
C7	-1.318	-0.636	-0.781
C8	1.210	-0.824	-0.781
H9	0.000	0.000	2.414
H10	0.000	0.000	-2.414
H11	0.645	2.094	1.272
H12	-1.102	1.863	1.031
H13	1.491	-1.605	1.272
H14	2.164	0.023	1.031
H15	-2.136	-0.489	1.272
H16	-1.062	-1.886	1.031
H17	-0.645	2.094	-1.272
H18	1.102	1.863	-1.031
H19	-1.491	-1.605	-1.272
H20	-2.164	0.023	-1.031
H21	2.136	-0.489	-1.272
H22	1.062	-1.886	-1.031

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		2.6267	1.5575	1.5575	1.5575	2.5548	2.5548	2.5548	1.1007	3.7273	2.1916	2.1828	2.1916	2.1828	2.1916	2.1828	3.3893	3.1904	3.3893	3.1904	3.3893	3.1904
C2	2.6267		2.5548	2.5548	2.5548	1.5575	1.5575	1.5575	3.7273	1.1007	3.3893	3.1904	3.3893	3.1904	3.3893	3.1904	2.1916	2.1828	2.1916	2.1828	2.1916	2.1828
C3	1.5575	2.5548		2.5349	2.5349	1.5764	2.8797	3.0640	2.1931	3.5140	1.1007	1.1015	3.4920	2.6999	2.8547	3.4878	2.2149	2.2156	3.9398	3.0935	3.6123	3.9803
C4	1.5575	2.5548	2.5349		2.5349	2.8797	3.0640	1.5764	2.1931	3.5140	2.8547	3.4878	1.1007	1.1015	3.4920	2.6999	3.9398	3.0935	3.6123	3.9803	2.2149	2.2156
C5	1.5575	2.5548	2.5349	2.5349		3.0640	1.5764	2.8797	2.1931	3.5140	3.4920	2.6999	2.8547	3.4878	1.1007	1.1015	3.6123	3.9803	2.2149	2.2156	3.9398	3.0935
C6	2.5548	1.5575	1.5764	2.8797	3.0640		2.5349	2.5349	3.5140	2.1931	2.2149	2.2156	3.9398	3.0935	3.6123	3.9803	1.1007	1.1015	3.4920	2.6999	2.8547	3.4878
C7	2.5548	1.5575	2.8797	3.0640	1.5764	2.5349		2.5349	3.5140	2.1931	3.9398	3.0935	3.6123	3.9803	2.2149	2.2156	2.8547	3.4878	1.1007	1.1015	3.4920	2.6999
C8	2.5548	1.5575	3.0640	1.5764	2.8797	2.5349	2.5349		3.5140	2.1931	3.6123	3.9803	2.2149	2.2156	3.9398	3.0935	3.4920	2.6999	2.8547	3.4878	1.1007	1.1015
H9	1.1007	3.7273	2.1931	2.1931	2.1931	3.5140	3.5140	3.5140		4.8280	2.4707	2.5688	2.4707	2.5688	2.4707	2.5688	4.2885	4.0681	4.2885	4.0681	4.2885	4.0681
H10	3.7273	1.1007	3.5140	3.5140	3.5140	2.1931	2.1931	2.1931	4.8280		4.2885	4.0681	4.2885	4.0681	4.2885	4.0681	2.4707	2.5688	2.4707	2.5688	2.4707	2.5688
H11	2.1916	3.3893	1.1007	2.8547	3.4920	2.2149	3.9398	3.6123	2.4707	4.2885		1.7789	3.7952	2.5799	3.7952	4.3374	2.8529	2.3595	4.9725	4.1811	3.9209	4.6174
H12	2.1828	3.1904	1.1015	3.4878	2.6999	2.2156	3.0935	3.9803	2.5688	4.0681	1.7789		4.3374	3.7489	2.5799	3.7489	2.3595	3.0182	4.1811	2.9594	4.6174	4.7942
H13	2.1916	3.3893	3.4920	1.1007	2.8547	3.9398	3.6123	2.2149	2.4707	4.2885	3.7952	4.3374		1.7789	3.7952	2.5799	4.9725	4.1811	3.9209	4.6174	2.8529	2.3595
H14	2.1828	3.1904	2.6999	1.1015	3.4878	3.0935	3.9803	2.2156	2.5688	4.0681	2.5799	3.7489	1.7789		4.3374	3.7489	4.1811	2.9594	4.6174	4.7942	2.3595	3.0182
H15	2.1916	3.3893	2.8547	3.4920	1.1007	3.6123	2.2149	3.9398	2.4707	4.2885	3.7952	2.5799	3.7952	4.3374		1.7789	3.9209	4.6174	2.8529	2.3595	4.9725	4.1811
H16	2.1828	3.1904	3.4878	2.6999	1.1015	3.9803	2.2156	3.0935	2.5688	4.0681	4.3374	3.7489	2.5799	3.7489	1.7789		4.6174	4.7942	2.3595	3.0182	4.1811	2.9594
H17	3.3893	2.1916	2.2149	3.9398	3.6123	1.1007	2.8547	3.4920	4.2885	2.4707	2.8529	2.3595	4.9725	4.1811	3.9209	4.6174		1.7789	3.7952	2.5799	3.7952	4.3374
H18	3.1904	2.1828	2.2156	3.0935	3.9803	1.1015	3.4878	2.6999	4.0681	2.5688	2.3595	3.0182	4.1811	2.9594	4.6174	4.7942	1.7789		4.3374	3.7489	2.5799	3.7489
H19	3.3893	2.1916	3.9398	3.6123	2.2149	3.4920	1.1007	2.8547	4.2885	2.4707	4.9725	4.1811	3.9209	4.6174	2.8529	2.3595	3.7952	4.3374		1.7789	3.7952	2.5799
H20	3.1904	2.1828	3.0935	3.9803	2.2156	2.6999	1.1015	3.4878	4.0681	2.5688	4.1811	2.9594	4.6174	4.7942	2.3595	3.0182	2.5799	3.7489	1.7789		4.3374	3.7489
H21	3.3893	2.1916	3.6123	2.2149	3.9398	2.8547	3.4920	1.1007	4.2885	2.4707	3.9209	4.6174	2.8529	2.3595	4.9725	4.1811	3.7952	2.5799	3.7952	4.3374		1.7789
H22	3.1904	2.1828	3.9803	2.2156	3.0935	3.4878	2.6999	1.1015	4.0681	2.5688	4.6174	4.7942	2.3595	3.0182	4.1811	2.9594	4.3374	3.7489	2.5799	3.7489	1.7789

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	109.219	C1	C3	H11	109.877
C1	C3	H12	109.154	C1	C4	C8	109.219
C1	C4	H13	109.877	C1	C4	H14	109.154
C1	C5	C7	109.219	C1	C5	H15	109.877
C1	C5	H17	69.250	C2	C6	C3	109.219
C2	C6	H17	109.877	C2	C6	H18	109.154
C2	C7	C5	109.219	C2	C7	H19	109.877
C2	C7	H20	109.154	C2	C8	C4	109.219
C2	C8	H21	109.877	C2	C8	H22	109.154
C3	C1	C4	108.940	C3	C1	C5	108.940
C3	C1	H9	109.998	C3	C6	H17	110.399
C3	C6	H18	110.408	C4	C1	C5	108.940
C4	C1	H9	109.998	C4	C8	H21	110.399
C4	C8	H22	110.408	C5	C1	H9	109.998
C5	C7	H19	110.399	C5	C7	H20	110.408
C6	C2	C7	108.940	C6	C2	C8	108.940
C6	C2	H10	109.998	C6	C3	H11	110.399
C6	C3	H12	110.408	C7	C2	C8	108.940
C7	C2	H10	109.998	C7	C5	H15	110.399
C7	C5	H16	110.408	C8	C2	H10	109.998
C8	C4	H13	110.399	C8	C4	H14	110.408
H11	C3	H12	107.761	H13	C4	H14	107.761
H15	C5	H16	107.761	H17	C6	H18	107.761
H19	C7	H20	107.761	H21	C8	H22	107.761

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-310.200512
Energy at 298.15K	-310.217841
HF Energy	-309.388618
Nuclear repulsion energy	408.354846

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3058	2939	0.00
2	A₁	3045	2927	0.00
3	A₁	3025	2908	0.00
4	A₁	1586	1525	0.00
5	A₁	1379	1326	0.00
6	A₁	1306	1255	0.00
7	A₁	1022	982	0.00
8	A₁	953	916	0.00
9	A₁	777	747	0.00
10	A₁	631	606	0.00
11	A₁	85	82	0.00
12	A₂	3070	2951	10.12
13	A₂	3045	2926	105.40
14	A₂	3015	2898	25.80
15	A₂	1561	1500	2.82
16	A₂	1411	1357	0.22
17	A₂	1191	1145	0.01
18	A₂	1013	973	1.31
19	A₂	798	767	0.01
20	A₂	778	748	1.30
21	E	3077	2958	68.28
21	E	3077	2958	68.28
22	E	3053	2934	11.11
22	E	3053	2934	11.11
23	E	3028	2910	54.86
23	E	3028	2910	54.86
24	E	3017	2900	2.72
24	E	3017	2900	2.72
25	E	1567	1506	8.14
25	E	1567	1506	8.14
26	E	1553	1493	0.10
26	E	1553	1493	0.10
27	E	1427	1372	0.24
27	E	1427	1372	0.24
28	E	1396	1342	0.01
28	E	1396	1342	0.01
29	E	1369	1316	0.11
29	E	1369	1316	0.11
30	E	1324	1273	3.03
30	E	1324	1273	3.03
31	E	1296	1245	0.64
31	E	1296	1245	0.64
32	E	1204	1157	0.10
32	E	1204	1157	0.10
33	E	1140	1096	0.39
33	E	1140	1096	0.39
34	E	1058	1017	0.01
34	E	1058	1017	0.01
35	E	971	933	0.05
35	E	971	933	0.05
36	E	863	829	2.32
36	E	863	829	2.32
37	E	833	800	0.30
37	E	833	800	0.30
38	E	507	487	0.04
38	E	507	487	0.04
39	E	374	360	0.00
39	E	374	360	0.00
40	E	263	253	0.01
40	E	263	253	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45694.8 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 43917.3 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 QCISD/3-21G*

A	B	C
0.07967	0.07695	0.07695

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

Geometric Data calculated at QCISD/3-21G*

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	-0.105	1.443	0.773
C4	1.303	-0.630	0.773
C5	-1.197	-0.813	0.773
C6	0.105	1.443	-0.773
C7	-1.303	-0.630	-0.773
C8	1.197	-0.813	-0.773
H9	0.000	0.000	2.413
H10	0.000	0.000	-2.413
H11	0.739	2.043	1.184
H12	-1.047	1.943	1.209
H13	1.400	-1.662	1.184
H14	2.206	-0.065	1.209
H15	-2.139	-0.381	1.184
H16	-1.159	-1.878	1.209
H17	-0.739	2.043	-1.184
H18	1.047	1.943	-1.209
H19	-1.400	-1.662	-1.184
H20	-2.206	-0.065	-1.209
H21	2.139	-0.381	-1.184
H22	1.159	-1.878	-1.209

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		2.6021	1.5402	1.5402	1.5402	2.5291	2.5291	2.5291	1.1117	3.7137	2.1759	2.2093	2.1759	2.2093	2.1759	2.2093	3.3006	3.3428	3.3006	3.3428	3.3006	3.3428
C2	2.6021		2.5291	2.5291	2.5291	1.5402	1.5402	1.5402	3.7137	1.1117	3.3006	3.3428	3.3006	3.3428	3.3006	3.3428	2.1759	2.2093	2.1759	2.2093	2.1759	2.2093
C3	1.5402	2.5291		2.5063	2.5063	1.5608	2.8503	3.0295	2.1867	3.4992	1.1143	1.1519	3.4748	2.7945	2.7628	3.5119	2.1426	2.3471	3.8917	3.2587	3.4923	4.0698
C4	1.5402	2.5291	2.5063		2.5063	2.8503	3.0295	1.5608	2.1867	3.4992	2.7628	3.5119	1.1143	1.1519	3.4748	2.7945	3.8917	3.2587	3.4923	4.0698	2.1426	2.3471
C5	1.5402	2.5291	2.5063	2.5063		3.0295	1.5608	2.8503	2.1867	3.4992	3.4748	2.7945	2.7628	3.5119	1.1143	1.1519	3.4923	4.0698	2.1426	2.3471	3.8917	3.2587
C6	2.5291	1.5402	1.5608	2.8503	3.0295		2.5063	2.5063	3.4992	2.1867	2.1426	2.3471	3.8917	3.2587	3.4923	4.0698	1.1143	1.1519	3.4748	2.7945	2.7628	3.5119
C7	2.5291	1.5402	2.8503	3.0295	1.5608	2.5063		2.5063	3.4992	2.1867	3.8917	3.2587	3.4923	4.0698	2.1426	2.3471	2.7628	3.5119	1.1143	1.1519	3.4748	2.7945
C8	2.5291	1.5402	3.0295	1.5608	2.8503	2.5063	2.5063		3.4992	2.1867	3.4923	4.0698	2.1426	2.3471	3.8917	3.2587	3.4748	2.7945	2.7628	3.5119	1.1143	1.1519
H9	1.1117	3.7137	2.1867	2.1867	2.1867	3.4992	3.4992	3.4992		4.8254	2.4963	2.5141	2.4963	2.5141	2.4963	2.5141	4.2017	4.2417	4.2017	4.2417	4.2017	4.2417
H10	3.7137	1.1117	3.4992	3.4992	3.4992	2.1867	2.1867	2.1867	4.8254		4.2017	4.2417	4.2017	4.2417	4.2017	4.2417	2.4963	2.5141	2.4963	2.5141	2.4963	2.5141
H11	2.1759	3.3006	1.1143	2.7628	3.4748	2.1426	3.8917	3.4923	2.4963	4.2017		1.7891	3.7633	2.5686	3.7633	4.3570	2.7909	2.4147	4.8893	4.3413	3.6663	4.6131
H12	2.2093	3.3428	1.1519	3.5119	2.7945	2.3471	3.2587	4.0698	2.5141	4.2417	1.7891		4.3570	3.8233	2.5686	3.8233	2.4147	3.1991	4.3413	3.3508	4.6131	5.0322
H13	2.1759	3.3006	3.4748	1.1143	2.7628	3.8917	3.4923	2.1426	2.4963	4.2017	3.7633	4.3570		1.7891	3.7633	2.5686	4.8893	4.3413	3.6663	4.6131	2.7909	2.4147
H14	2.2093	3.3428	2.7945	1.1519	3.5119	3.2587	4.0698	2.3471	2.5141	4.2417	2.5686	3.8233	1.7891		4.3570	3.8233	4.3413	3.3508	4.6131	5.0322	2.4147	3.1991
H15	2.1759	3.3006	2.7628	3.4748	1.1143	3.4923	2.1426	3.8917	2.4963	4.2017	3.7633	2.5686	3.7633	4.3570		1.7891	3.6663	4.6131	2.7909	2.4147	4.8893	4.3413
H16	2.2093	3.3428	3.5119	2.7945	1.1519	4.0698	2.3471	3.2587	2.5141	4.2417	4.3570	3.8233	2.5686	3.8233	1.7891		4.6131	5.0322	2.4147	3.1991	4.3413	3.3508
H17	3.3006	2.1759	2.1426	3.8917	3.4923	1.1143	2.7628	3.4748	4.2017	2.4963	2.7909	2.4147	4.8893	4.3413	3.6663	4.6131		1.7891	3.7633	2.5686	3.7633	4.3570
H18	3.3428	2.2093	2.3471	3.2587	4.0698	1.1519	3.5119	2.7945	4.2417	2.5141	2.4147	3.1991	4.3413	3.3508	4.6131	5.0322	1.7891		4.3570	3.8233	2.5686	3.8233
H19	3.3006	2.1759	3.8917	3.4923	2.1426	3.4748	1.1143	2.7628	4.2017	2.4963	4.8893	4.3413	3.6663	4.6131	2.7909	2.4147	3.7633	4.3570		1.7891	3.7633	2.5686
H20	3.3428	2.2093	3.2587	4.0698	2.3471	2.7945	1.1519	3.5119	4.2417	2.5141	4.3413	3.3508	4.6131	5.0322	2.4147	3.1991	2.5686	3.8233	1.7891		4.3570	3.8233
H21	3.3006	2.1759	3.4923	2.1426	3.8917	2.7628	3.4748	1.1143	4.2017	2.4963	3.6663	4.6131	2.7909	2.4147	4.8893	4.3413	3.7633	2.5686	3.7633	4.3570		1.7891
H22	3.3428	2.2093	4.0698	2.3471	3.2587	3.5119	2.7945	1.1519	4.2417	2.5141	4.6131	5.0322	2.4147	3.1991	4.3413	3.3508	4.3570	3.8233	2.5686	3.8233	1.7891

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	109.285	C1	C3	H11	109.054
C1	C3	H12	109.453	C1	C4	C8	109.285
C1	C4	H13	109.054	C1	C4	H14	109.453
C1	C5	C7	109.285	C1	C5	H15	109.054
C1	C5	H17	70.031	C2	C6	C3	109.285
C2	C6	H17	109.054	C2	C6	H18	109.453
C2	C7	C5	109.285	C2	C7	H19	109.054
C2	C7	H20	109.453	C2	C8	C4	109.285
C2	C8	H21	109.054	C2	C8	H22	109.453
C3	C1	C4	108.898	C3	C1	C5	108.898
C3	C1	H9	110.039	C3	C6	H17	105.217
C3	C6	H18	119.048	C4	C1	C5	108.898
C4	C1	H9	110.039	C4	C8	H21	105.217
C4	C8	H22	119.048	C5	C1	H9	110.039
C5	C7	H19	105.217	C5	C7	H20	119.048
C6	C2	C7	108.898	C6	C2	C8	108.898
C6	C2	H10	110.039	C6	C3	H11	105.217
C6	C3	H12	119.048	C7	C2	C8	108.898
C7	C2	H10	110.039	C7	C5	H15	105.217
C7	C5	H16	119.048	C8	C2	H10	110.039
C8	C4	H13	105.217	C8	C4	H14	119.048
H11	C3	H12	104.261	H13	C4	H14	104.261
H15	C5	H16	104.261	H17	C6	H18	104.261
H19	C7	H20	104.261	H21	C8	H22	104.261

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/3-21G*

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/3-21G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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