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 CID/6-31G*

	hartrees
Energy at 0K	-311.973619
Energy at 298.15K	-311.991345
HF Energy	-311.103211
Nuclear repulsion energy	414.866095

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	2962	0.00
2	A₁	3196	2952	0.00
3	A₁	3175	2933	0.00
4	A₁	1636	1512	0.00
5	A₁	1472	1360	0.00
6	A₁	1346	1243	0.00
7	A₁	1102	1018	0.00
8	A₁	991	915	0.00
9	A₁	845	781	0.00
10	A₁	671	620	0.00
11	A₁	88	81	0.00
12	A₂	3220	2975	11.64
13	A₂	3192	2948	162.44
14	A₂	3165	2924	25.53
15	A₂	1607	1484	1.88
16	A₂	1475	1363	0.29
17	A₂	1208	1115	0.03
18	A₂	1060	979	1.03
19	A₂	855	790	0.44
20	A₂	826	763	0.18
21	E	3228	2982	96.27
21	E	3228	2982	96.27
22	E	3204	2960	12.92
22	E	3204	2960	12.92
23	E	3179	2936	70.25
23	E	3179	2936	70.25
24	E	3167	2925	3.44
24	E	3167	2925	3.44
25	E	1615	1492	7.27
25	E	1615	1492	7.27
26	E	1594	1472	0.12
26	E	1594	1472	0.12
27	E	1485	1372	0.00
27	E	1485	1372	0.00
28	E	1461	1349	0.06
28	E	1461	1349	0.06
29	E	1430	1321	0.00
29	E	1430	1321	0.00
30	E	1404	1297	2.60
30	E	1404	1297	2.60
31	E	1344	1242	0.48
31	E	1344	1242	0.48
32	E	1235	1140	0.00
32	E	1235	1140	0.00
33	E	1192	1101	0.20
33	E	1192	1101	0.20
34	E	1153	1065	0.14
34	E	1153	1065	0.14
35	E	1033	954	0.03
35	E	1033	954	0.03
36	E	938	866	1.27
36	E	938	866	1.27
37	E	883	816	0.90
37	E	883	816	0.90
38	E	531	491	0.03
38	E	531	491	0.03
39	E	394	364	0.03
39	E	394	364	0.03
40	E	289	267	0.01
40	E	289	267	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47925.2 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 44268.6 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 CID/6-31G*

A	B	C
0.08228	0.07948	0.07948

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

Geometric Data calculated at CID/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.290
C2	0.000	0.000	-1.290
C3	-0.089	1.436	0.767
C4	1.288	-0.641	0.767
C5	-1.199	-0.795	0.767
C6	0.089	1.436	-0.767
C7	-1.288	-0.641	-0.767
C8	1.199	-0.795	-0.767
H9	0.000	0.000	2.379
H10	0.000	0.000	-2.379
H11	0.669	2.055	1.244
H12	-1.054	1.861	1.043
H13	1.446	-1.607	1.244
H14	2.139	-0.018	1.043
H15	-2.114	-0.448	1.244
H16	-1.085	-1.843	1.043
H17	-0.669	2.055	-1.244
H18	1.054	1.861	-1.043
H19	-1.446	-1.607	-1.244
H20	-2.139	-0.018	-1.043
H21	2.114	-0.448	-1.244
H22	1.085	-1.843	-1.043

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		2.5794	1.5303	1.5303	1.5303	2.5101	2.5101	2.5101	1.0894	3.6688	2.1620	2.1530	2.1620	2.1530	2.1620	2.1530	3.3304	3.1646	3.3304	3.1646	3.3304	3.1646
C2	2.5794		2.5101	2.5101	2.5101	1.5303	1.5303	1.5303	3.6688	1.0894	3.3304	3.1646	3.3304	3.1646	3.3304	3.1646	2.1620	2.1530	2.1620	2.1530	2.1620	2.1530
C3	1.5303	2.5101		2.4914	2.4914	1.5451	2.8466	2.9984	2.1603	3.4597	1.0890	1.0897	3.4410	2.6743	2.8069	3.4378	2.1830	2.1828	3.8914	3.0967	3.5287	3.9251
C4	1.5303	2.5101	2.4914		2.4914	2.8466	2.9984	1.5451	2.1603	3.4597	2.8069	3.4378	1.0890	1.0897	3.4410	2.6743	3.8914	3.0967	3.5287	3.9251	2.1830	2.1828
C5	1.5303	2.5101	2.4914	2.4914		2.9984	1.5451	2.8466	2.1603	3.4597	3.4410	2.6743	2.8069	3.4378	1.0890	1.0897	3.5287	3.9251	2.1830	2.1828	3.8914	3.0967
C6	2.5101	1.5303	1.5451	2.8466	2.9984		2.4914	2.4914	3.4597	2.1603	2.1830	2.1828	3.8914	3.0967	3.5287	3.9251	1.0890	1.0897	3.4410	2.6743	2.8069	3.4378
C7	2.5101	1.5303	2.8466	2.9984	1.5451	2.4914		2.4914	3.4597	2.1603	3.8914	3.0967	3.5287	3.9251	2.1830	2.1828	2.8069	3.4378	1.0890	1.0897	3.4410	2.6743
C8	2.5101	1.5303	2.9984	1.5451	2.8466	2.4914	2.4914		3.4597	2.1603	3.5287	3.9251	2.1830	2.1828	3.8914	3.0967	3.4410	2.6743	2.8069	3.4378	1.0890	1.0897
H9	1.0894	3.6688	2.1603	2.1603	2.1603	3.4597	3.4597	3.4597		4.7582	2.4415	2.5219	2.4415	2.5219	2.4415	2.5219	4.2188	4.0353	4.2188	4.0353	4.2188	4.0353
H10	3.6688	1.0894	3.4597	3.4597	3.4597	2.1603	2.1603	2.1603	4.7582		4.2188	4.0353	4.2188	4.0353	4.2188	4.0353	2.4415	2.5219	2.4415	2.5219	2.4415	2.5219
H11	2.1620	3.3304	1.0890	2.8069	3.4410	2.1830	3.8914	3.5287	2.4415	4.2188		1.7454	3.7438	2.5493	3.7438	4.2797	2.8247	2.3270	4.9065	4.1725	3.8142	4.5389
H12	2.1530	3.1646	1.0897	3.4378	2.6743	2.1828	3.0967	3.9251	2.5219	4.0353	1.7454		4.2797	3.7045	2.5493	3.7045	2.3270	2.9653	4.1725	3.0094	4.5389	4.7588
H13	2.1620	3.3304	3.4410	1.0890	2.8069	3.8914	3.5287	2.1830	2.4415	4.2188	3.7438	4.2797		1.7454	3.7438	2.5493	4.9065	4.1725	3.8142	4.5389	2.8247	2.3270
H14	2.1530	3.1646	2.6743	1.0897	3.4378	3.0967	3.9251	2.1828	2.5219	4.0353	2.5493	3.7045	1.7454		4.2797	3.7045	4.1725	3.0094	4.5389	4.7588	2.3270	2.9653
H15	2.1620	3.3304	2.8069	3.4410	1.0890	3.5287	2.1830	3.8914	2.4415	4.2188	3.7438	2.5493	3.7438	4.2797		1.7454	3.8142	4.5389	2.8247	2.3270	4.9065	4.1725
H16	2.1530	3.1646	3.4378	2.6743	1.0897	3.9251	2.1828	3.0967	2.5219	4.0353	4.2797	3.7045	2.5493	3.7045	1.7454		4.5389	4.7588	2.3270	2.9653	4.1725	3.0094
H17	3.3304	2.1620	2.1830	3.8914	3.5287	1.0890	2.8069	3.4410	4.2188	2.4415	2.8247	2.3270	4.9065	4.1725	3.8142	4.5389		1.7454	3.7438	2.5493	3.7438	4.2797
H18	3.1646	2.1530	2.1828	3.0967	3.9251	1.0897	3.4378	2.6743	4.0353	2.5219	2.3270	2.9653	4.1725	3.0094	4.5389	4.7588	1.7454		4.2797	3.7045	2.5493	3.7045
H19	3.3304	2.1620	3.8914	3.5287	2.1830	3.4410	1.0890	2.8069	4.2188	2.4415	4.9065	4.1725	3.8142	4.5389	2.8247	2.3270	3.7438	4.2797		1.7454	3.7438	2.5493
H20	3.1646	2.1530	3.0967	3.9251	2.1828	2.6743	1.0897	3.4378	4.0353	2.5219	4.1725	3.0094	4.5389	4.7588	2.3270	2.9653	2.5493	3.7045	1.7454		4.2797	3.7045
H21	3.3304	2.1620	3.5287	2.1830	3.8914	2.8069	3.4410	1.0890	4.2188	2.4415	3.8142	4.5389	2.8247	2.3270	4.9065	4.1725	3.7438	2.5493	3.7438	4.2797		1.7454
H22	3.1646	2.1530	3.9251	2.1828	3.0967	3.4378	2.6743	1.0897	4.0353	2.5219	4.5389	4.7588	2.3270	2.9653	4.1725	3.0094	4.2797	3.7045	2.5493	3.7045	1.7454

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	109.408	C1	C3	H11	110.117
C1	C3	H12	109.366	C1	C4	C8	109.408
C1	C4	H13	110.117	C1	C4	H14	109.366
C1	C5	C7	109.408	C1	C5	H15	110.117
C1	C5	H17	69.954	C2	C6	C3	109.408
C2	C6	H17	110.117	C2	C6	H18	109.366
C2	C7	C5	109.408	C2	C7	H19	110.117
C2	C7	H20	109.366	C2	C8	C4	109.408
C2	C8	H21	110.117	C2	C8	H22	109.366
C3	C1	C4	108.982	C3	C1	C5	108.982
C3	C1	H9	109.957	C3	C6	H17	110.749
C3	C6	H18	110.689	C4	C1	C5	108.982
C4	C1	H9	109.957	C4	C8	H21	110.749
C4	C8	H22	110.689	C5	C1	H9	109.957
C5	C7	H19	110.749	C5	C7	H20	110.689
C6	C2	C7	108.982	C6	C2	C8	108.982
C6	C2	H10	109.957	C6	C3	H11	110.749
C6	C3	H12	110.689	C7	C2	C8	108.982
C7	C2	H10	109.957	C7	C5	H15	110.749
C7	C5	H16	110.689	C8	C2	H10	109.957
C8	C4	H13	110.749	C8	C4	H14	110.689
H11	C3	H12	106.470	H13	C4	H14	106.470
H15	C5	H16	106.470	H17	C6	H18	106.470
H19	C7	H20	106.470	H21	C8	H22	106.470

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-311.973619
Energy at 298.15K	-311.991346
HF Energy	-311.103212
Nuclear repulsion energy	414.863503

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	2962	0.00
2	A₁	3195	2952	0.00
3	A₁	3175	2933	0.00
4	A₁	1636	1512	0.00
5	A₁	1472	1360	0.00
6	A₁	1346	1243	0.00
7	A₁	1102	1018	0.00
8	A₁	991	915	0.00
9	A₁	845	781	0.00
10	A₁	671	620	0.00
11	A₁	88	81	0.00
12	A₂	3220	2974	11.82
13	A₂	3192	2948	161.85
14	A₂	3165	2924	25.95
15	A₂	1607	1484	1.88
16	A₂	1475	1363	0.30
17	A₂	1208	1115	0.03
18	A₂	1060	979	1.03
19	A₂	855	790	0.44
20	A₂	826	763	0.18
21	E	3228	2981	96.23
21	E	3228	2981	96.23
22	E	3204	2960	13.08
22	E	3204	2960	13.08
23	E	3178	2936	70.10
23	E	3178	2936	70.10
24	E	3167	2925	3.49
24	E	3167	2925	3.49
25	E	1615	1492	7.27
25	E	1615	1492	7.27
26	E	1594	1472	0.12
26	E	1594	1472	0.12
27	E	1485	1372	0.00
27	E	1485	1372	0.00
28	E	1461	1349	0.06
28	E	1461	1349	0.06
29	E	1430	1321	0.00
29	E	1430	1321	0.00
30	E	1404	1297	2.60
30	E	1404	1297	2.60
31	E	1344	1242	0.47
31	E	1344	1242	0.47
32	E	1235	1140	0.00
32	E	1235	1140	0.00
33	E	1192	1101	0.20
33	E	1192	1101	0.20
34	E	1153	1065	0.14
34	E	1153	1065	0.14
35	E	1033	954	0.02
35	E	1033	954	0.02
36	E	938	866	1.27
36	E	938	866	1.27
37	E	883	816	0.90
37	E	883	816	0.90
38	E	531	491	0.03
38	E	531	491	0.03
39	E	394	364	0.03
39	E	394	364	0.03
40	E	289	267	0.01
40	E	289	267	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47925.0 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 44268.3 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 CID/6-31G*

A	B	C
0.08228	0.07948	0.07948

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

Geometric Data calculated at CID/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.287
C2	0.000	0.000	-1.287
C3	-0.107	1.431	0.765
C4	1.292	-0.623	0.765
C5	-1.186	-0.808	0.765
C6	0.107	1.431	-0.765
C7	-1.292	-0.623	-0.765
C8	1.186	-0.808	-0.765
H9	0.000	0.000	2.394
H10	0.000	0.000	-2.394
H11	0.732	2.030	1.169
H12	-1.042	1.929	1.202
H13	1.392	-1.649	1.169
H14	2.191	-0.062	1.202
H15	-2.124	-0.381	1.169
H16	-1.150	-1.867	1.202
H17	-0.732	2.030	-1.169
H18	1.042	1.929	-1.202
H19	-1.392	-1.649	-1.169
H20	-2.191	-0.062	-1.202
H21	2.124	-0.381	-1.169
H22	1.150	-1.867	-1.202

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		2.5749	1.5269	1.5269	1.5269	2.5041	2.5041	2.5041	1.1061	3.6810	2.1613	2.1940	2.1613	2.1940	2.1613	2.1940	3.2693	3.3175	3.2693	3.3175	3.2693	3.3175
C2	2.5749		2.5041	2.5041	2.5041	1.5269	1.5269	1.5269	3.6810	1.1061	3.2693	3.3175	3.2693	3.3175	3.2693	3.3175	2.1613	2.1940	2.1613	2.1940	2.1613	2.1940
C3	1.5269	2.5041		2.4849	2.4849	1.5445	2.8220	3.0035	2.1704	3.4689	1.1072	1.1464	3.4488	2.7752	2.7413	3.4860	2.1186	2.3318	3.8568	3.2319	3.4635	4.0400
C4	1.5269	2.5041	2.4849		2.4849	2.8220	3.0035	1.5445	2.1704	3.4689	2.7413	3.4860	1.1072	1.1464	3.4488	2.7752	3.8568	3.2319	3.4635	4.0400	2.1186	2.3318
C5	1.5269	2.5041	2.4849	2.4849		3.0035	1.5445	2.8220	2.1704	3.4689	3.4488	2.7752	2.7413	3.4860	1.1072	1.1464	3.4635	4.0400	2.1186	2.3318	3.8568	3.2319
C6	2.5041	1.5269	1.5445	2.8220	3.0035		2.4849	2.4849	3.4689	2.1704	2.1186	2.3318	3.8568	3.2319	3.4635	4.0400	1.1072	1.1464	3.4488	2.7752	2.7413	3.4860
C7	2.5041	1.5269	2.8220	3.0035	1.5445	2.4849		2.4849	3.4689	2.1704	3.8568	3.2319	3.4635	4.0400	2.1186	2.3318	2.7413	3.4860	1.1072	1.1464	3.4488	2.7752
C8	2.5041	1.5269	3.0035	1.5445	2.8220	2.4849	2.4849		3.4689	2.1704	3.4635	4.0400	2.1186	2.3318	3.8568	3.2319	3.4488	2.7752	2.7413	3.4860	1.1072	1.1464
H9	1.1061	3.6810	2.1704	2.1704	2.1704	3.4689	3.4689	3.4689		4.7870	2.4814	2.4950	2.4814	2.4950	2.4814	2.4950	4.1647	4.2115	4.1647	4.2115	4.1647	4.2115
H10	3.6810	1.1061	3.4689	3.4689	3.4689	2.1704	2.1704	2.1704	4.7870		4.1647	4.2115	4.1647	4.2115	4.1647	4.2115	2.4814	2.4950	2.4814	2.4950	2.4814	2.4950
H11	2.1613	3.2693	1.1072	2.7413	3.4488	2.1186	3.8568	3.4635	2.4814	4.1647		1.7774	3.7377	2.5509	3.7377	4.3275	2.7580	2.3931	4.8486	4.3066	3.6346	4.5803
H12	2.1940	3.3175	1.1464	3.4860	2.7752	2.3318	3.2319	4.0400	2.4950	4.2115	1.7774		4.3275	3.7972	2.5509	3.7972	2.3931	3.1819	4.3066	3.3271	4.5803	4.9993
H13	2.1613	3.2693	3.4488	1.1072	2.7413	3.8568	3.4635	2.1186	2.4814	4.1647	3.7377	4.3275		1.7774	3.7377	2.5509	4.8486	4.3066	3.6346	4.5803	2.7580	2.3931
H14	2.1940	3.3175	2.7752	1.1464	3.4860	3.2319	4.0400	2.3318	2.4950	4.2115	2.5509	3.7972	1.7774		4.3275	3.7972	4.3066	3.3271	4.5803	4.9993	2.3931	3.1819
H15	2.1613	3.2693	2.7413	3.4488	1.1072	3.4635	2.1186	3.8568	2.4814	4.1647	3.7377	2.5509	3.7377	4.3275		1.7774	3.6346	4.5803	2.7580	2.3931	4.8486	4.3066
H16	2.1940	3.3175	3.4860	2.7752	1.1464	4.0400	2.3318	3.2319	2.4950	4.2115	4.3275	3.7972	2.5509	3.7972	1.7774		4.5803	4.9993	2.3931	3.1819	4.3066	3.3271
H17	3.2693	2.1613	2.1186	3.8568	3.4635	1.1072	2.7413	3.4488	4.1647	2.4814	2.7580	2.3931	4.8486	4.3066	3.6346	4.5803		1.7774	3.7377	2.5509	3.7377	4.3275
H18	3.3175	2.1940	2.3318	3.2319	4.0400	1.1464	3.4860	2.7752	4.2115	2.4950	2.3931	3.1819	4.3066	3.3271	4.5803	4.9993	1.7774		4.3275	3.7972	2.5509	3.7972
H19	3.2693	2.1613	3.8568	3.4635	2.1186	3.4488	1.1072	2.7413	4.1647	2.4814	4.8486	4.3066	3.6346	4.5803	2.7580	2.3931	3.7377	4.3275		1.7774	3.7377	2.5509
H20	3.3175	2.1940	3.2319	4.0400	2.3318	2.7752	1.1464	3.4860	4.2115	2.4950	4.3066	3.3271	4.5803	4.9993	2.3931	3.1819	2.5509	3.7972	1.7774		4.3275	3.7972
H21	3.2693	2.1613	3.4635	2.1186	3.8568	2.7413	3.4488	1.1072	4.1647	2.4814	3.6346	4.5803	2.7580	2.3931	4.8486	4.3066	3.7377	2.5509	3.7377	4.3275		1.7774
H22	3.3175	2.1940	4.0400	2.3318	3.2319	3.4860	2.7752	1.1464	4.2115	2.4950	4.5803	4.9993	2.3931	3.1819	4.3066	3.3271	4.3275	3.7972	2.5509	3.7972	1.7774

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	109.228	C1	C3	H11	109.232
C1	C3	H12	109.488	C1	C4	C8	109.228
C1	C4	H13	109.232	C1	C4	H14	109.488
C1	C5	C7	109.228	C1	C5	H15	109.232
C1	C5	H17	69.879	C2	C6	C3	109.228
C2	C6	H17	109.232	C2	C6	H18	109.488
C2	C7	C5	109.228	C2	C7	H19	109.232
C2	C7	H20	109.488	C2	C8	C4	109.228
C2	C8	H21	109.232	C2	C8	H22	109.488
C3	C1	C4	108.922	C3	C1	C5	108.922
C3	C1	H9	110.015	C3	C6	H17	104.857
C3	C6	H18	119.384	C4	C1	C5	108.922
C4	C1	H9	110.015	C4	C8	H21	104.857
C4	C8	H22	119.384	C5	C1	H9	110.015
C5	C7	H19	104.857	C5	C7	H20	119.384
C6	C2	C7	108.922	C6	C2	C8	108.922
C6	C2	H10	110.015	C6	C3	H11	104.857
C6	C3	H12	119.384	C7	C2	C8	108.922
C7	C2	H10	110.015	C7	C5	H15	104.857
C7	C5	H16	119.384	C8	C2	H10	110.015
C8	C4	H13	104.857	C8	C4	H14	119.384
H11	C3	H12	104.110	H13	C4	H14	104.110
H15	C5	H16	104.110	H17	C6	H18	104.110
H19	C7	H20	104.110	H21	C8	H22	104.110

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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