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/3-21G*

	hartrees
Energy at 0K	-310.195567
Energy at 298.15K	-310.212934
HF Energy	-309.388971
Nuclear repulsion energy	408.672689

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3069	2936	0.00
2	A₁	3058	2925	0.00
3	A₁	3037	2905	0.00
4	A₁	1591	1522	0.00
5	A₁	1386	1325	0.00
6	A₁	1310	1253	0.00
7	A₁	1028	983	0.00
8	A₁	956	914	0.00
9	A₁	782	748	0.00
10	A₁	634	606	0.00
11	A₁	87	83	0.00
12	A₂	3083	2949	9.14
13	A₂	3055	2922	104.58
14	A₂	3027	2896	23.84
15	A₂	1566	1498	3.22
16	A₂	1417	1355	0.38
17	A₂	1194	1143	0.01
18	A₂	1016	972	1.27
19	A₂	801	766	0.03
20	A₂	782	748	1.31
21	E	3090	2955	66.30
21	E	3090	2955	66.30
22	E	3066	2932	10.25
22	E	3066	2932	10.25
23	E	3039	2907	53.47
23	E	3039	2907	53.47
24	E	3029	2897	2.62
24	E	3029	2897	2.62
25	E	1571	1503	8.77
25	E	1571	1503	8.77
26	E	1558	1490	0.12
26	E	1558	1490	0.12
27	E	1432	1370	0.38
27	E	1432	1370	0.38
28	E	1401	1341	0.01
28	E	1401	1341	0.01
29	E	1375	1315	0.11
29	E	1375	1315	0.11
30	E	1329	1272	3.09
30	E	1329	1272	3.09
31	E	1300	1243	0.70
31	E	1300	1243	0.70
32	E	1207	1155	0.09
32	E	1207	1155	0.09
33	E	1143	1094	0.40
33	E	1143	1094	0.40
34	E	1066	1019	0.00
34	E	1066	1019	0.00
35	E	975	933	0.06
35	E	975	933	0.06
36	E	868	830	2.29
36	E	868	830	2.29
37	E	837	800	0.40
37	E	837	800	0.40
38	E	509	487	0.05
38	E	509	487	0.05
39	E	376	360	0.00
39	E	376	360	0.00
40	E	264	253	0.01
40	E	264	253	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45874.9 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 43879.3 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 CCD/3-21G*

A	B	C
0.07979	0.07708	0.07708

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

Geometric Data calculated at CCD/3-21G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.312
C2	0.000	0.000	-1.312
C3	-0.107	1.459	0.780
C4	1.317	-0.636	0.780
C5	-1.209	-0.822	0.780
C6	0.107	1.459	-0.780
C7	-1.317	-0.636	-0.780
C8	1.209	-0.822	-0.780
H9	0.000	0.000	2.412
H10	0.000	0.000	-2.412
H11	0.646	2.092	1.271
H12	-1.100	1.862	1.031
H13	1.489	-1.606	1.271
H14	2.163	0.022	1.031
H15	-2.135	-0.487	1.271
H16	-1.063	-1.884	1.031
H17	-0.646	2.092	-1.271
H18	1.100	1.862	-1.031
H19	-1.489	-1.606	-1.271
H20	-2.163	0.022	-1.031
H21	2.135	-0.487	-1.271
H22	1.063	-1.884	-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		2.6241	1.5563	1.5563	1.5563	2.5526	2.5526	2.5526	1.1002	3.7243	2.1900	2.1813	2.1900	2.1813	2.1900	2.1813	3.3863	3.1890	3.3863	3.1890	3.3863	3.1890
C2	2.6241		2.5526	2.5526	2.5526	1.5563	1.5563	1.5563	3.7243	1.1002	3.3863	3.1890	3.3863	3.1890	3.3863	3.1890	2.1900	2.1813	2.1900	2.1813	2.1900	2.1813
C3	1.5563	2.5526		2.5331	2.5331	1.5747	2.8783	3.0610	2.1916	3.5114	1.1002	1.1009	3.4897	2.6985	2.8522	3.4855	2.2133	2.2140	3.9376	3.0936	3.6081	3.9778
C4	1.5563	2.5526	2.5331		2.5331	2.8783	3.0610	1.5747	2.1916	3.5114	2.8522	3.4855	1.1002	1.1009	3.4897	2.6985	3.9376	3.0936	3.6081	3.9778	2.2133	2.2140
C5	1.5563	2.5526	2.5331	2.5331		3.0610	1.5747	2.8783	2.1916	3.5114	3.4897	2.6985	2.8522	3.4855	1.1002	1.1009	3.6081	3.9778	2.2133	2.2140	3.9376	3.0936
C6	2.5526	1.5563	1.5747	2.8783	3.0610		2.5331	2.5331	3.5114	2.1916	2.2133	2.2140	3.9376	3.0936	3.6081	3.9778	1.1002	1.1009	3.4897	2.6985	2.8522	3.4855
C7	2.5526	1.5563	2.8783	3.0610	1.5747	2.5331		2.5331	3.5114	2.1916	3.9376	3.0936	3.6081	3.9778	2.2133	2.2140	2.8522	3.4855	1.1002	1.1009	3.4897	2.6985
C8	2.5526	1.5563	3.0610	1.5747	2.8783	2.5331	2.5331		3.5114	2.1916	3.6081	3.9778	2.2133	2.2140	3.9376	3.0936	3.4897	2.6985	2.8522	3.4855	1.1002	1.1009
H9	1.1002	3.7243	2.1916	2.1916	2.1916	3.5114	3.5114	3.5114		4.8245	2.4691	2.5664	2.4691	2.5664	2.4691	2.5664	4.2851	4.0665	4.2851	4.0665	4.2851	4.0665
H10	3.7243	1.1002	3.5114	3.5114	3.5114	2.1916	2.1916	2.1916	4.8245		4.2851	4.0665	4.2851	4.0665	4.2851	4.0665	2.4691	2.5664	2.4691	2.5664	2.4691	2.5664
H11	2.1900	3.3863	1.1002	2.8522	3.4897	2.2133	3.9376	3.6081	2.4691	4.2851		1.7778	3.7925	2.5778	3.7925	4.3345	2.8518	2.3579	4.9693	4.1807	3.9152	4.6135
H12	2.1813	3.1890	1.1009	3.4855	2.6985	2.2140	3.0936	3.9778	2.5664	4.0665	1.7778		4.3345	3.7466	2.5778	3.7466	2.3579	3.0159	4.1807	2.9614	4.6135	4.7924
H13	2.1900	3.3863	3.4897	1.1002	2.8522	3.9376	3.6081	2.2133	2.4691	4.2851	3.7925	4.3345		1.7778	3.7925	2.5778	4.9693	4.1807	3.9152	4.6135	2.8518	2.3579
H14	2.1813	3.1890	2.6985	1.1009	3.4855	3.0936	3.9778	2.2140	2.5664	4.0665	2.5778	3.7466	1.7778		4.3345	3.7466	4.1807	2.9614	4.6135	4.7924	2.3579	3.0159
H15	2.1900	3.3863	2.8522	3.4897	1.1002	3.6081	2.2133	3.9376	2.4691	4.2851	3.7925	2.5778	3.7925	4.3345		1.7778	3.9152	4.6135	2.8518	2.3579	4.9693	4.1807
H16	2.1813	3.1890	3.4855	2.6985	1.1009	3.9778	2.2140	3.0936	2.5664	4.0665	4.3345	3.7466	2.5778	3.7466	1.7778		4.6135	4.7924	2.3579	3.0159	4.1807	2.9614
H17	3.3863	2.1900	2.2133	3.9376	3.6081	1.1002	2.8522	3.4897	4.2851	2.4691	2.8518	2.3579	4.9693	4.1807	3.9152	4.6135		1.7778	3.7925	2.5778	3.7925	4.3345
H18	3.1890	2.1813	2.2140	3.0936	3.9778	1.1009	3.4855	2.6985	4.0665	2.5664	2.3579	3.0159	4.1807	2.9614	4.6135	4.7924	1.7778		4.3345	3.7466	2.5778	3.7466
H19	3.3863	2.1900	3.9376	3.6081	2.2133	3.4897	1.1002	2.8522	4.2851	2.4691	4.9693	4.1807	3.9152	4.6135	2.8518	2.3579	3.7925	4.3345		1.7778	3.7925	2.5778
H20	3.1890	2.1813	3.0936	3.9778	2.2140	2.6985	1.1009	3.4855	4.0665	2.5664	4.1807	2.9614	4.6135	4.7924	2.3579	3.0159	2.5778	3.7466	1.7778		4.3345	3.7466
H21	3.3863	2.1900	3.6081	2.2133	3.9376	2.8522	3.4897	1.1002	4.2851	2.4691	3.9152	4.6135	2.8518	2.3579	4.9693	4.1807	3.7925	2.5778	3.7925	4.3345		1.7778
H22	3.1890	2.1813	3.9778	2.2140	3.0936	3.4855	2.6985	1.1009	4.0665	2.5664	4.6135	4.7924	2.3579	3.0159	4.1807	2.9614	4.3345	3.7466	2.5778	3.7466	1.7778

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	109.223	C1	C3	H11	109.869
C1	C3	H12	109.147	C1	C4	C8	109.223
C1	C4	H13	109.869	C1	C4	H14	109.147
C1	C5	C7	109.223	C1	C5	H15	109.869
C1	C5	H17	69.281	C2	C6	C3	109.223
C2	C6	H17	109.869	C2	C6	H18	109.147
C2	C7	C5	109.223	C2	C7	H19	109.869
C2	C7	H20	109.147	C2	C8	C4	109.223
C2	C8	H21	109.869	C2	C8	H22	109.147
C3	C1	C4	108.948	C3	C1	C5	108.948
C3	C1	H9	109.990	C3	C6	H17	110.416
C3	C6	H18	110.425	C4	C1	C5	108.948
C4	C1	H9	109.990	C4	C8	H21	110.416
C4	C8	H22	110.425	C5	C1	H9	109.990
C5	C7	H19	110.416	C5	C7	H20	110.425
C6	C2	C7	108.948	C6	C2	C8	108.948
C6	C2	H10	109.990	C6	C3	H11	110.416
C6	C3	H12	110.425	C7	C2	C8	108.948
C7	C2	H10	109.990	C7	C5	H15	110.416
C7	C5	H16	110.425	C8	C2	H10	109.990
C8	C4	H13	110.416	C8	C4	H14	110.425
H11	C3	H12	107.739	H13	C4	H14	107.739
H15	C5	H16	107.739	H17	C6	H18	107.739
H19	C7	H20	107.739	H21	C8	H22	107.739

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at CCD/3-21G*

	hartrees
Energy at 0K	-310.195567
Energy at 298.15K	-310.212933
HF Energy	-309.388975
Nuclear repulsion energy	408.668248

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3069	2936	0.00
2	A₁	3058	2925	0.00
3	A₁	3037	2905	0.00
4	A₁	1591	1522	0.00
5	A₁	1386	1325	0.00
6	A₁	1310	1253	0.00
7	A₁	1028	983	0.00
8	A₁	956	914	0.00
9	A₁	782	748	0.00
10	A₁	634	606	0.00
11	A₁	87	83	0.00
12	A₂	3083	2949	9.12
13	A₂	3055	2922	104.34
14	A₂	3027	2896	24.12
15	A₂	1566	1498	3.22
16	A₂	1417	1355	0.38
17	A₂	1195	1143	0.01
18	A₂	1016	972	1.27
19	A₂	801	766	0.03
20	A₂	782	748	1.31
21	E	3090	2955	66.33
21	E	3090	2955	66.33
22	E	3066	2932	10.19
22	E	3066	2932	10.19
23	E	3040	2907	53.51
23	E	3040	2907	53.51
24	E	3029	2897	2.61
24	E	3029	2897	2.61
25	E	1571	1503	8.77
25	E	1571	1503	8.77
26	E	1558	1490	0.12
26	E	1558	1490	0.12
27	E	1432	1370	0.38
27	E	1432	1370	0.38
28	E	1401	1341	0.01
28	E	1401	1341	0.01
29	E	1375	1315	0.11
29	E	1375	1315	0.11
30	E	1329	1272	3.10
30	E	1329	1272	3.10
31	E	1300	1243	0.69
31	E	1300	1243	0.69
32	E	1207	1155	0.10
32	E	1207	1155	0.10
33	E	1143	1094	0.40
33	E	1143	1094	0.40
34	E	1066	1019	0.00
34	E	1066	1019	0.00
35	E	975	933	0.06
35	E	975	933	0.06
36	E	868	830	2.29
36	E	868	830	2.29
37	E	837	800	0.40
37	E	837	800	0.40
38	E	509	487	0.05
38	E	509	487	0.05
39	E	376	360	0.00
39	E	376	360	0.00
40	E	264	253	0.01
40	E	264	253	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45874.8 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 43879.3 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 CCD/3-21G*

A	B	C
0.07978	0.07708	0.07708

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

Geometric Data calculated at CCD/3-21G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.300
C2	0.000	0.000	-1.300
C3	-0.106	1.443	0.773
C4	1.302	-0.630	0.773
C5	-1.197	-0.813	0.773
C6	0.106	1.443	-0.773
C7	-1.302	-0.630	-0.773
C8	1.197	-0.813	-0.773
H9	0.000	0.000	2.412
H10	0.000	0.000	-2.412
H11	0.739	2.042	1.183
H12	-1.047	1.943	1.209
H13	1.399	-1.661	1.183
H14	2.206	-0.065	1.209
H15	-2.138	-0.381	1.183
H16	-1.159	-1.878	1.209
H17	-0.739	2.042	-1.183
H18	1.047	1.943	-1.209
H19	-1.399	-1.661	-1.183
H20	-2.206	-0.065	-1.209
H21	2.138	-0.381	-1.183
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		2.6008	1.5397	1.5397	1.5397	2.5280	2.5280	2.5280	1.1114	3.7122	2.1752	2.2085	2.1752	2.2085	2.1752	2.2085	3.2992	3.3416	3.2992	3.3416	3.2992	3.3416
C2	2.6008		2.5280	2.5280	2.5280	1.5397	1.5397	1.5397	3.7122	1.1114	3.2992	3.3416	3.2992	3.3416	3.2992	3.3416	2.1752	2.2085	2.1752	2.2085	2.1752	2.2085
C3	1.5397	2.5280		2.5054	2.5054	1.5601	2.8491	3.0285	2.1860	3.4978	1.1140	1.1514	3.4737	2.7936	2.7618	3.5107	2.1416	2.3463	3.8902	3.2574	3.4910	4.0684
C4	1.5397	2.5280	2.5054		2.5054	2.8491	3.0285	1.5601	2.1860	3.4978	2.7618	3.5107	1.1140	1.1514	3.4737	2.7936	3.8902	3.2574	3.4910	4.0684	2.1416	2.3463
C5	1.5397	2.5280	2.5054	2.5054		3.0285	1.5601	2.8491	2.1860	3.4978	3.4737	2.7936	2.7618	3.5107	1.1140	1.1514	3.4910	4.0684	2.1416	2.3463	3.8902	3.2574
C6	2.5280	1.5397	1.5601	2.8491	3.0285		2.5054	2.5054	3.4978	2.1860	2.1416	2.3463	3.8902	3.2574	3.4910	4.0684	1.1140	1.1514	3.4737	2.7936	2.7618	3.5107
C7	2.5280	1.5397	2.8491	3.0285	1.5601	2.5054		2.5054	3.4978	2.1860	3.8902	3.2574	3.4910	4.0684	2.1416	2.3463	2.7618	3.5107	1.1140	1.1514	3.4737	2.7936
C8	2.5280	1.5397	3.0285	1.5601	2.8491	2.5054	2.5054		3.4978	2.1860	3.4910	4.0684	2.1416	2.3463	3.8902	3.2574	3.4737	2.7936	2.7618	3.5107	1.1140	1.1514
H9	1.1114	3.7122	2.1860	2.1860	2.1860	3.4978	3.4978	3.4978		4.8236	2.4955	2.5131	2.4955	2.5131	2.4955	2.5131	4.2000	4.2402	4.2000	4.2402	4.2000	4.2402
H10	3.7122	1.1114	3.4978	3.4978	3.4978	2.1860	2.1860	2.1860	4.8236		4.2000	4.2402	4.2000	4.2402	4.2000	4.2402	2.4955	2.5131	2.4955	2.5131	2.4955	2.5131
H11	2.1752	3.2992	1.1140	2.7618	3.4737	2.1416	3.8902	3.4910	2.4955	4.2000		1.7885	3.7621	2.5677	3.7621	4.3555	2.7896	2.4137	4.8874	4.3396	3.6649	4.6115
H12	2.2085	3.3416	1.1514	3.5107	2.7936	2.3463	3.2574	4.0684	2.5131	4.2402	1.7885		4.3555	3.8219	2.5677	3.8219	2.4137	3.1982	4.3396	3.3495	4.6115	5.0305
H13	2.1752	3.2992	3.4737	1.1140	2.7618	3.8902	3.4910	2.1416	2.4955	4.2000	3.7621	4.3555		1.7885	3.7621	2.5677	4.8874	4.3396	3.6649	4.6115	2.7896	2.4137
H14	2.2085	3.3416	2.7936	1.1514	3.5107	3.2574	4.0684	2.3463	2.5131	4.2402	2.5677	3.8219	1.7885		4.3555	3.8219	4.3396	3.3495	4.6115	5.0305	2.4137	3.1982
H15	2.1752	3.2992	2.7618	3.4737	1.1140	3.4910	2.1416	3.8902	2.4955	4.2000	3.7621	2.5677	3.7621	4.3555		1.7885	3.6649	4.6115	2.7896	2.4137	4.8874	4.3396
H16	2.2085	3.3416	3.5107	2.7936	1.1514	4.0684	2.3463	3.2574	2.5131	4.2402	4.3555	3.8219	2.5677	3.8219	1.7885		4.6115	5.0305	2.4137	3.1982	4.3396	3.3495
H17	3.2992	2.1752	2.1416	3.8902	3.4910	1.1140	2.7618	3.4737	4.2000	2.4955	2.7896	2.4137	4.8874	4.3396	3.6649	4.6115		1.7885	3.7621	2.5677	3.7621	4.3555
H18	3.3416	2.2085	2.3463	3.2574	4.0684	1.1514	3.5107	2.7936	4.2402	2.5131	2.4137	3.1982	4.3396	3.3495	4.6115	5.0305	1.7885		4.3555	3.8219	2.5677	3.8219
H19	3.2992	2.1752	3.8902	3.4910	2.1416	3.4737	1.1140	2.7618	4.2000	2.4955	4.8874	4.3396	3.6649	4.6115	2.7896	2.4137	3.7621	4.3555		1.7885	3.7621	2.5677
H20	3.3416	2.2085	3.2574	4.0684	2.3463	2.7936	1.1514	3.5107	4.2402	2.5131	4.3396	3.3495	4.6115	5.0305	2.4137	3.1982	2.5677	3.8219	1.7885		4.3555	3.8219
H21	3.2992	2.1752	3.4910	2.1416	3.8902	2.7618	3.4737	1.1140	4.2000	2.4955	3.6649	4.6115	2.7896	2.4137	4.8874	4.3396	3.7621	2.5677	3.7621	4.3555		1.7885
H22	3.3416	2.2085	4.0684	2.3463	3.2574	3.5107	2.7936	1.1514	4.2402	2.5131	4.6115	5.0305	2.4137	3.1982	4.3396	3.3495	4.3555	3.8219	2.5677	3.8219	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	109.280	C1	C3	H11	109.054
C1	C3	H12	109.454	C1	C4	C8	109.280
C1	C4	H13	109.054	C1	C4	H14	109.454
C1	C5	C7	109.280	C1	C5	H15	109.054
C1	C5	H17	70.022	C2	C6	C3	109.280
C2	C6	H17	109.054	C2	C6	H18	109.454
C2	C7	C5	109.280	C2	C7	H19	109.054
C2	C7	H20	109.454	C2	C8	C4	109.280
C2	C8	H21	109.054	C2	C8	H22	109.454
C3	C1	C4	108.901	C3	C1	C5	108.901
C3	C1	H9	110.036	C3	C6	H17	105.203
C3	C6	H18	119.063	C4	C1	C5	108.901
C4	C1	H9	110.036	C4	C8	H21	105.203
C4	C8	H22	119.063	C5	C1	H9	110.036
C5	C7	H19	105.203	C5	C7	H20	119.063
C6	C2	C7	108.901	C6	C2	C8	108.901
C6	C2	H10	110.036	C6	C3	H11	105.203
C6	C3	H12	119.063	C7	C2	C8	108.901
C7	C2	H10	110.036	C7	C5	H15	105.203
C7	C5	H16	119.063	C8	C2	H10	110.036
C8	C4	H13	105.203	C8	C4	H14	119.063
H11	C3	H12	104.263	H13	C4	H14	104.263
H15	C5	H16	104.263	H17	C6	H18	104.263
H19	C7	H20	104.263	H21	C8	H22	104.263

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/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: CCD/3-21G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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