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/3-21G*

	hartrees
Energy at 0K	-310.034428
Energy at 298.15K	-310.052036
HF Energy	-309.391965
Nuclear repulsion energy	411.260832

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	2968	0.00
2	A₁	3163	2955	0.00
3	A₁	3143	2936	0.00
4	A₁	1641	1533	0.00
5	A₁	1437	1343	0.00
6	A₁	1356	1267	0.00
7	A₁	1064	994	0.00
8	A₁	992	927	0.00
9	A₁	809	756	0.00
10	A₁	655	612	0.00
11	A₁	78	73	0.00
12	A₂	3188	2978	8.54
13	A₂	3161	2954	118.44
14	A₂	3132	2926	25.24
15	A₂	1614	1508	3.73
16	A₂	1470	1373	0.62
17	A₂	1234	1153	0.00
18	A₂	1050	982	1.60
19	A₂	829	775	0.04
20	A₂	812	758	1.59
21	E	3195	2985	72.04
21	E	3195	2985	72.04
22	E	3169	2961	10.21
22	E	3169	2961	10.21
23	E	3146	2939	57.98
23	E	3146	2939	57.98
24	E	3134	2928	2.37
24	E	3134	2928	2.37
25	E	1620	1514	9.72
25	E	1620	1514	9.72
26	E	1605	1499	0.13
26	E	1605	1499	0.13
27	E	1482	1384	0.52
27	E	1482	1384	0.52
28	E	1450	1355	0.01
28	E	1450	1355	0.01
29	E	1426	1333	0.09
29	E	1426	1333	0.09
30	E	1379	1288	3.93
30	E	1379	1288	3.93
31	E	1347	1258	0.72
31	E	1347	1258	0.72
32	E	1249	1167	0.08
32	E	1249	1167	0.08
33	E	1186	1108	0.38
33	E	1186	1108	0.38
34	E	1105	1033	0.00
34	E	1105	1033	0.00
35	E	1010	944	0.04
35	E	1010	944	0.04
36	E	898	839	2.86
36	E	898	839	2.86
37	E	865	808	0.41
37	E	865	808	0.41
38	E	530	495	0.04
38	E	530	495	0.04
39	E	389	363	0.00
39	E	389	363	0.00
40	E	276	258	0.01
40	E	276	258	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47459.8 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 44346.5 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 CISD/3-21G*

A	B	C
0.08080	0.07798	0.07798

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

Geometric Data calculated at CISD/3-21G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.304
C2	0.000	0.000	-1.304
C3	-0.096	1.450	0.777
C4	1.304	-0.642	0.777
C5	-1.208	-0.808	0.777
C6	0.096	1.450	-0.777
C7	-1.304	-0.642	-0.777
C8	1.208	-0.808	-0.777
H9	0.000	0.000	2.395
H10	0.000	0.000	-2.395
H11	0.666	2.069	1.254
H12	-1.070	1.865	1.040
H13	1.459	-1.611	1.254
H14	2.150	-0.006	1.040
H15	-2.125	-0.457	1.254
H16	-1.080	-1.860	1.040
H17	-0.666	2.069	-1.254
H18	1.070	1.865	-1.040
H19	-1.459	-1.611	-1.254
H20	-2.150	-0.006	-1.040
H21	2.125	-0.457	-1.254
H22	1.080	-1.860	-1.040

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		2.6084	1.5462	1.5462	1.5462	2.5382	2.5382	2.5382	1.0912	3.6995	2.1741	2.1666	2.1741	2.1666	2.1741	2.1666	3.3566	3.1814	3.3566	3.1814	3.3566	3.1814
C2	2.6084		2.5382	2.5382	2.5382	1.5462	1.5462	1.5462	3.6995	1.0912	3.3566	3.1814	3.3566	3.1814	3.3566	3.1814	2.1741	2.1666	2.1741	2.1666	2.1741	2.1666
C3	1.5462	2.5382		2.5175	2.5175	1.5650	2.8726	3.0352	2.1755	3.4892	1.0911	1.0918	3.4666	2.6896	2.8257	3.4633	2.1978	2.1984	3.9184	3.1054	3.5625	3.9546
C4	1.5462	2.5382	2.5175		2.5175	2.8726	3.0352	1.5650	2.1755	3.4892	2.8257	3.4633	1.0911	1.0918	3.4666	2.6896	3.9184	3.1054	3.5625	3.9546	2.1978	2.1984
C5	1.5462	2.5382	2.5175	2.5175		3.0352	1.5650	2.8726	2.1755	3.4892	3.4666	2.6896	2.8257	3.4633	1.0911	1.0918	3.5625	3.9546	2.1978	2.1984	3.9184	3.1054
C6	2.5382	1.5462	1.5650	2.8726	3.0352		2.5175	2.5175	3.4892	2.1755	2.1978	2.1984	3.9184	3.1054	3.5625	3.9546	1.0911	1.0918	3.4666	2.6896	2.8257	3.4633
C7	2.5382	1.5462	2.8726	3.0352	1.5650	2.5175		2.5175	3.4892	2.1755	3.9184	3.1054	3.5625	3.9546	2.1978	2.1984	2.8257	3.4633	1.0911	1.0918	3.4666	2.6896
C8	2.5382	1.5462	3.0352	1.5650	2.8726	2.5175	2.5175		3.4892	2.1755	3.5625	3.9546	2.1978	2.1984	3.9184	3.1054	3.4666	2.6896	2.8257	3.4633	1.0911	1.0918
H9	1.0912	3.6995	2.1755	2.1755	2.1755	3.4892	3.4892	3.4892		4.7907	2.4552	2.5418	2.4552	2.5418	2.4552	2.5418	4.2473	4.0532	4.2473	4.0532	4.2473	4.0532
H10	3.6995	1.0912	3.4892	3.4892	3.4892	2.1755	2.1755	2.1755	4.7907		4.2473	4.0532	4.2473	4.0532	4.2473	4.0532	2.4552	2.5418	2.4552	2.5418	2.4552	2.5418
H11	2.1741	3.3566	1.0911	2.8257	3.4666	2.1978	3.9184	3.5625	2.4552	4.2473		1.7616	3.7646	2.5596	3.7646	4.3044	2.8393	2.3382	4.9342	4.1833	3.8465	4.5680
H12	2.1666	3.1814	1.0918	3.4633	2.6896	2.1984	3.1054	3.9546	2.5418	4.0532	1.7616		4.3044	3.7248	2.5596	3.7248	2.3382	2.9854	4.1833	2.9992	4.5680	4.7778
H13	2.1741	3.3566	3.4666	1.0911	2.8257	3.9184	3.5625	2.1978	2.4552	4.2473	3.7646	4.3044		1.7616	3.7646	2.5596	4.9342	4.1833	3.8465	4.5680	2.8393	2.3382
H14	2.1666	3.1814	2.6896	1.0918	3.4633	3.1054	3.9546	2.1984	2.5418	4.0532	2.5596	3.7248	1.7616		4.3044	3.7248	4.1833	2.9992	4.5680	4.7778	2.3382	2.9854
H15	2.1741	3.3566	2.8257	3.4666	1.0911	3.5625	2.1978	3.9184	2.4552	4.2473	3.7646	2.5596	3.7646	4.3044		1.7616	3.8465	4.5680	2.8393	2.3382	4.9342	4.1833
H16	2.1666	3.1814	3.4633	2.6896	1.0918	3.9546	2.1984	3.1054	2.5418	4.0532	4.3044	3.7248	2.5596	3.7248	1.7616		4.5680	4.7778	2.3382	2.9854	4.1833	2.9992
H17	3.3566	2.1741	2.1978	3.9184	3.5625	1.0911	2.8257	3.4666	4.2473	2.4552	2.8393	2.3382	4.9342	4.1833	3.8465	4.5680		1.7616	3.7646	2.5596	3.7646	4.3044
H18	3.1814	2.1666	2.1984	3.1054	3.9546	1.0918	3.4633	2.6896	4.0532	2.5418	2.3382	2.9854	4.1833	2.9992	4.5680	4.7778	1.7616		4.3044	3.7248	2.5596	3.7248
H19	3.3566	2.1741	3.9184	3.5625	2.1978	3.4666	1.0911	2.8257	4.2473	2.4552	4.9342	4.1833	3.8465	4.5680	2.8393	2.3382	3.7646	4.3044		1.7616	3.7646	2.5596
H20	3.1814	2.1666	3.1054	3.9546	2.1984	2.6896	1.0918	3.4633	4.0532	2.5418	4.1833	2.9992	4.5680	4.7778	2.3382	2.9854	2.5596	3.7248	1.7616		4.3044	3.7248
H21	3.3566	2.1741	3.5625	2.1978	3.9184	2.8257	3.4666	1.0911	4.2473	2.4552	3.8465	4.5680	2.8393	2.3382	4.9342	4.1833	3.7646	2.5596	3.7646	4.3044		1.7616
H22	3.1814	2.1666	3.9546	2.1984	3.1054	3.4633	2.6896	1.0918	4.0532	2.5418	4.5680	4.7778	2.3382	2.9854	4.1833	2.9992	4.3044	3.7248	2.5596	3.7248	1.7616

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	109.334	C1	C3	H11	109.843
C1	C3	H12	109.220	C1	C4	C8	109.334
C1	C4	H13	109.843	C1	C4	H14	109.220
C1	C5	C7	109.334	C1	C5	H15	109.843
C1	C5	H17	69.734	C2	C6	C3	109.334
C2	C6	H17	109.843	C2	C6	H18	109.220
C2	C7	C5	109.334	C2	C7	H19	109.843
C2	C7	H20	109.220	C2	C8	C4	109.334
C2	C8	H21	109.843	C2	C8	H22	109.220
C3	C1	C4	108.990	C3	C1	C5	108.990
C3	C1	H9	109.949	C3	C6	H17	110.400
C3	C6	H18	110.413	C4	C1	C5	108.990
C4	C1	H9	109.949	C4	C8	H21	110.400
C4	C8	H22	110.413	C5	C1	H9	109.949
C5	C7	H19	110.400	C5	C7	H20	110.413
C6	C2	C7	108.990	C6	C2	C8	108.990
C6	C2	H10	109.949	C6	C3	H11	110.400
C6	C3	H12	110.413	C7	C2	C8	108.990
C7	C2	H10	109.949	C7	C5	H15	110.400
C7	C5	H16	110.413	C8	C2	H10	109.949
C8	C4	H13	110.400	C8	C4	H14	110.413
H11	C3	H12	107.605	H13	C4	H14	107.605
H15	C5	H16	107.605	H17	C6	H18	107.605
H19	C7	H20	107.605	H21	C8	H22	107.605

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at CISD/3-21G*

	hartrees
Energy at 0K	-310.034428
Energy at 298.15K	-310.052033
HF Energy	-309.391972
Nuclear repulsion energy	411.254974

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	2968	0.00
2	A₁	3163	2955	0.00
3	A₁	3143	2937	0.00
4	A₁	1641	1533	0.00
5	A₁	1437	1343	0.00
6	A₁	1356	1267	0.00
7	A₁	1064	994	0.00
8	A₁	992	927	0.00
9	A₁	809	756	0.00
10	A₁	656	613	0.00
11	A₁	76	71	0.00
12	A₂	3187	2978	8.76
13	A₂	3162	2955	116.62
14	A₂	3132	2926	26.91
15	A₂	1614	1508	3.73
16	A₂	1470	1373	0.61
17	A₂	1234	1153	0.00
18	A₂	1050	981	1.61
19	A₂	830	775	0.04
20	A₂	812	758	1.59
21	E	3195	2985	72.10
21	E	3195	2985	72.10
22	E	3169	2961	10.20
22	E	3169	2961	10.20
23	E	3146	2939	57.96
23	E	3146	2939	57.96
24	E	3134	2928	2.36
24	E	3134	2928	2.36
25	E	1620	1514	9.72
25	E	1620	1514	9.72
26	E	1605	1499	0.13
26	E	1605	1499	0.13
27	E	1482	1384	0.52
27	E	1482	1384	0.52
28	E	1450	1355	0.01
28	E	1450	1355	0.01
29	E	1426	1333	0.09
29	E	1426	1333	0.09
30	E	1379	1288	3.96
30	E	1379	1288	3.96
31	E	1347	1258	0.70
31	E	1347	1258	0.70
32	E	1249	1167	0.08
32	E	1249	1167	0.08
33	E	1186	1108	0.37
33	E	1186	1108	0.37
34	E	1106	1033	0.00
34	E	1106	1033	0.00
35	E	1010	944	0.04
35	E	1010	944	0.04
36	E	898	839	2.87
36	E	898	839	2.87
37	E	865	808	0.41
37	E	865	808	0.41
38	E	530	495	0.04
38	E	530	495	0.04
39	E	389	363	0.00
39	E	389	363	0.00
40	E	276	258	0.01
40	E	276	258	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47460.3 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 44346.9 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/3-21G*

A	B	C
0.08080	0.07797	0.07797

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

Geometric Data calculated at CISD/3-21G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.295
C2	0.000	0.000	-1.295
C3	-0.107	1.437	0.770
C4	1.298	-0.626	0.770
C5	-1.191	-0.811	0.770
C6	0.107	1.437	-0.770
C7	-1.298	-0.626	-0.770
C8	1.191	-0.811	-0.770
H9	0.000	0.000	2.402
H10	0.000	0.000	-2.402
H11	0.734	2.036	1.176
H12	-1.045	1.936	1.206
H13	1.396	-1.654	1.176
H14	2.199	-0.063	1.206
H15	-2.130	-0.382	1.176
H16	-1.154	-1.872	1.206
H17	-0.734	2.036	-1.176
H18	1.045	1.936	-1.206
H19	-1.396	-1.654	-1.176
H20	-2.199	-0.063	-1.206
H21	2.130	-0.382	-1.176
H22	1.154	-1.872	-1.206

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		2.5906	1.5342	1.5342	1.5342	2.5183	2.5183	2.5183	1.1070	3.6976	2.1673	2.2014	2.1673	2.2014	2.1673	2.2014	3.2848	3.3312	3.2848	3.3312	3.2848	3.3312
C2	2.5906		2.5183	2.5183	2.5183	1.5342	1.5342	1.5342	3.6976	1.1070	3.2848	3.3312	3.2848	3.3312	3.2848	3.3312	2.1673	2.2014	2.1673	2.2014	2.1673	2.2014
C3	1.5342	2.5183		2.4965	2.4965	1.5542	2.8369	3.0185	2.1778	3.4841	1.1092	1.1482	3.4609	2.7853	2.7511	3.4990	2.1301	2.3408	3.8733	3.2455	3.4783	4.0559
C4	1.5342	2.5183	2.4965		2.4965	2.8369	3.0185	1.5542	2.1778	3.4841	2.7511	3.4990	1.1092	1.1482	3.4609	2.7853	3.8733	3.2455	3.4783	4.0559	2.1301	2.3408
C5	1.5342	2.5183	2.4965	2.4965		3.0185	1.5542	2.8369	2.1778	3.4841	3.4609	2.7853	2.7511	3.4990	1.1092	1.1482	3.4783	4.0559	2.1301	2.3408	3.8733	3.2455
C6	2.5183	1.5342	1.5542	2.8369	3.0185		2.4965	2.4965	3.4841	2.1778	2.1301	2.3408	3.8733	3.2455	3.4783	4.0559	1.1092	1.1482	3.4609	2.7853	2.7511	3.4990
C7	2.5183	1.5342	2.8369	3.0185	1.5542	2.4965		2.4965	3.4841	2.1778	3.8733	3.2455	3.4783	4.0559	2.1301	2.3408	2.7511	3.4990	1.1092	1.1482	3.4609	2.7853
C8	2.5183	1.5342	3.0185	1.5542	2.8369	2.4965	2.4965		3.4841	2.1778	3.4783	4.0559	2.1301	2.3408	3.8733	3.2455	3.4609	2.7853	2.7511	3.4990	1.1092	1.1482
H9	1.1070	3.6976	2.1778	2.1778	2.1778	3.4841	3.4841	3.4841		4.8046	2.4874	2.5036	2.4874	2.5036	2.4874	2.5036	4.1817	4.2263	4.1817	4.2263	4.1817	4.2263
H10	3.6976	1.1070	3.4841	3.4841	3.4841	2.1778	2.1778	2.1778	4.8046		4.1817	4.2263	4.1817	4.2263	4.1817	4.2263	2.4874	2.5036	2.4874	2.5036	2.4874	2.5036
H11	2.1673	3.2848	1.1092	2.7511	3.4609	2.1301	3.8733	3.4783	2.4874	4.1817		1.7819	3.7482	2.5594	3.7482	4.3406	2.7728	2.4046	4.8663	4.3225	3.6502	4.5962
H12	2.2014	3.3312	1.1482	3.4990	2.7853	2.3408	3.2455	4.0559	2.5036	4.2263	1.7819		4.3406	3.8098	2.5594	3.8098	2.4046	3.1916	4.3225	3.3393	4.5962	5.0159
H13	2.1673	3.2848	3.4609	1.1092	2.7511	3.8733	3.4783	2.1301	2.4874	4.1817	3.7482	4.3406		1.7819	3.7482	2.5594	4.8663	4.3225	3.6502	4.5962	2.7728	2.4046
H14	2.2014	3.3312	2.7853	1.1482	3.4990	3.2455	4.0559	2.3408	2.5036	4.2263	2.5594	3.8098	1.7819		4.3406	3.8098	4.3225	3.3393	4.5962	5.0159	2.4046	3.1916
H15	2.1673	3.2848	2.7511	3.4609	1.1092	3.4783	2.1301	3.8733	2.4874	4.1817	3.7482	2.5594	3.7482	4.3406		1.7820	3.6502	4.5962	2.7728	2.4046	4.8663	4.3225
H16	2.2014	3.3312	3.4990	2.7853	1.1482	4.0559	2.3408	3.2455	2.5036	4.2263	4.3406	3.8098	2.5594	3.8098	1.7820		4.5962	5.0159	2.4046	3.1916	4.3225	3.3393
H17	3.2848	2.1673	2.1301	3.8733	3.4783	1.1092	2.7511	3.4609	4.1817	2.4874	2.7728	2.4046	4.8663	4.3225	3.6502	4.5962		1.7819	3.7482	2.5594	3.7482	4.3406
H18	3.3312	2.2014	2.3408	3.2455	4.0559	1.1482	3.4990	2.7853	4.2263	2.5036	2.4046	3.1916	4.3225	3.3393	4.5962	5.0159	1.7819		4.3406	3.8098	2.5594	3.8098
H19	3.2848	2.1673	3.8733	3.4783	2.1301	3.4609	1.1092	2.7511	4.1817	2.4874	4.8663	4.3225	3.6502	4.5962	2.7728	2.4046	3.7482	4.3406		1.7819	3.7482	2.5594
H20	3.3312	2.2014	3.2455	4.0559	2.3408	2.7853	1.1482	3.4990	4.2263	2.5036	4.3225	3.3393	4.5962	5.0159	2.4046	3.1916	2.5594	3.8098	1.7819		4.3406	3.8098
H21	3.2848	2.1673	3.4783	2.1301	3.8733	2.7511	3.4609	1.1092	4.1817	2.4874	3.6502	4.5962	2.7728	2.4046	4.8663	4.3225	3.7482	2.5594	3.7482	4.3406		1.7820
H22	3.3312	2.2014	4.0559	2.3408	3.2455	3.4990	2.7853	1.1482	4.2263	2.5036	4.5962	5.0159	2.4046	3.1916	4.3225	3.3393	4.3406	3.8098	2.5594	3.8098	1.7820

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	109.253	C1	C3	H11	109.091
C1	C3	H12	109.462	C1	C4	C8	109.253
C1	C4	H13	109.091	C1	C4	H14	109.462
C1	C5	C7	109.253	C1	C5	H15	109.091
C1	C5	H17	69.930	C2	C6	C3	109.253
C2	C6	H17	109.091	C2	C6	H18	109.462
C2	C7	C5	109.253	C2	C7	H19	109.091
C2	C7	H20	109.462	C2	C8	C4	109.253
C2	C8	H21	109.091	C2	C8	H22	109.462
C3	C1	C4	108.904	C3	C1	C5	108.904
C3	C1	H9	110.033	C3	C6	H17	104.983
C3	C6	H18	119.274	C4	C1	C5	108.904
C4	C1	H9	110.033	C4	C8	H21	104.983
C4	C8	H22	119.274	C5	C1	H9	110.033
C5	C7	H19	104.983	C5	C7	H20	119.274
C6	C2	C7	108.904	C6	C2	C8	108.904
C6	C2	H10	110.033	C6	C3	H11	104.983
C6	C3	H12	119.274	C7	C2	C8	108.904
C7	C2	H10	110.033	C7	C5	H15	104.983
C7	C5	H16	119.274	C8	C2	H10	110.033
C8	C4	H13	104.983	C8	C4	H14	119.274
H11	C3	H12	104.236	H13	C4	H14	104.236
H15	C5	H16	104.236	H17	C6	H18	104.236
H19	C7	H20	104.236	H21	C8	H22	104.236

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/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: CISD/3-21G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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