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 CBS-Q

	hartrees
Energy at 0K	-312.615095
Energy at 298.15K	-312.633494
HF Energy	-311.100093
Nuclear repulsion energy	412.843326

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3223	0.00
2	A₁	3207	3207	0.00
3	A₁	3190	3190	0.00
4	A₁	1669	1669	0.00
5	A₁	1503	1503	0.00
6	A₁	1375	1375	0.00
7	A₁	1101	1101	0.00
8	A₁	1005	1005	0.00
9	A₁	838	838	0.00
10	A₁	679	679	0.00
11	A₁	42	42	0.00
12	A₂	3232	3232	5.01
13	A₂	3209	3209	245.34
14	A₂	3179	3179	21.53
15	A₂	1637	1637	0.75
16	A₂	1508	1508	1.51
17	A₂	1228	1228	0.01
18	A₂	1074	1074	1.16
19	A₂	853	853	0.19
20	A₂	847	847	0.29
21	E	3242	3242	142.47
21	E	3242	3242	142.47
22	E	3214	3214	7.27
22	E	3214	3214	7.27
23	E	3198	3198	97.31
23	E	3198	3198	97.31
24	E	3181	3181	1.08
24	E	3181	3181	1.08
25	E	1647	1647	4.63
25	E	1647	1647	4.63
26	E	1621	1621	0.03
26	E	1621	1621	0.03
27	E	1514	1514	0.24
27	E	1514	1514	0.24
28	E	1490	1490	0.03
28	E	1490	1490	0.03
29	E	1460	1460	0.00
29	E	1460	1460	0.00
30	E	1430	1430	2.78
30	E	1430	1430	2.78
31	E	1375	1375	0.14
31	E	1375	1375	0.14
32	E	1260	1260	0.01
32	E	1260	1260	0.01
33	E	1215	1215	0.05
33	E	1215	1215	0.05
34	E	1153	1153	0.05
34	E	1153	1153	0.05
35	E	1035	1035	0.00
35	E	1035	1035	0.00
36	E	935	935	1.39
36	E	935	935	1.39
37	E	890	890	0.42
37	E	890	890	0.42
38	E	544	544	0.00
38	E	544	544	0.00
39	E	400	400	0.04
39	E	400	400	0.04
40	E	294	294	0.00
40	E	294	294	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48395.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 48395.6 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 CBS-Q

A	B	C
0.08154	0.07893	0.07893

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

Geometric Data calculated at CBS-Q

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.291
C2	0.000	0.000	-1.291
C3	-0.106	1.434	0.767
C4	1.295	-0.625	0.767
C5	-1.189	-0.809	0.767
C6	0.106	1.434	-0.767
C7	-1.295	-0.625	-0.767
C8	1.189	-0.809	-0.767
H9	0.000	0.000	2.397
H10	0.000	0.000	-2.397
H11	0.732	2.034	1.170
H12	-1.042	1.933	1.204
H13	1.395	-1.651	1.170
H14	2.195	-0.064	1.204
H15	-2.127	-0.383	1.170
H16	-1.153	-1.869	1.204
H17	-0.732	2.034	-1.170
H18	1.042	1.933	-1.204
H19	-1.395	-1.651	-1.170
H20	-2.195	-0.064	-1.204
H21	2.127	-0.383	-1.170
H22	1.153	-1.869	-1.204

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		2.5811	1.5307	1.5307	1.5307	2.5102	2.5102	2.5102	1.1061	3.6872	2.1650	2.1981	2.1650	2.1981	2.1650	2.1981	3.2752	3.3238	3.2752	3.3238	3.2752	3.3238
C2	2.5811		2.5102	2.5102	2.5102	1.5307	1.5307	1.5307	3.6872	1.1061	3.2752	3.3238	3.2752	3.3238	3.2752	3.3238	2.1650	2.1981	2.1650	2.1981	2.1650	2.1981
C3	1.5307	2.5102		2.4911	2.4911	1.5482	2.8294	3.0106	2.1737	3.4750	1.1072	1.1470	3.4551	2.7814	2.7474	3.4928	2.1219	2.3351	3.8641	3.2395	3.4703	4.0478
C4	1.5307	2.5102	2.4911		2.4911	2.8294	3.0106	1.5482	2.1737	3.4750	2.7474	3.4928	1.1072	1.1470	3.4551	2.7814	3.8641	3.2395	3.4703	4.0478	2.1219	2.3351
C5	1.5307	2.5102	2.4911	2.4911		3.0106	1.5482	2.8294	2.1737	3.4750	3.4551	2.7814	2.7474	3.4928	1.1072	1.1470	3.4703	4.0478	2.1219	2.3351	3.8641	3.2395
C6	2.5102	1.5307	1.5482	2.8294	3.0106		2.4911	2.4911	3.4750	2.1737	2.1219	2.3351	3.8641	3.2395	3.4703	4.0478	1.1072	1.1470	3.4551	2.7814	2.7474	3.4928
C7	2.5102	1.5307	2.8294	3.0106	1.5482	2.4911		2.4911	3.4750	2.1737	3.8641	3.2395	3.4703	4.0478	2.1219	2.3351	2.7474	3.4928	1.1072	1.1470	3.4551	2.7814
C8	2.5102	1.5307	3.0106	1.5482	2.8294	2.4911	2.4911		3.4750	2.1737	3.4703	4.0478	2.1219	2.3351	3.8641	3.2395	3.4551	2.7814	2.7474	3.4928	1.1072	1.1470
H9	1.1061	3.6872	2.1737	2.1737	2.1737	3.4750	3.4750	3.4750		4.7932	2.4854	2.4992	2.4854	2.4992	2.4854	2.4992	4.1706	4.2178	4.1706	4.2178	4.1706	4.2178
H10	3.6872	1.1061	3.4750	3.4750	3.4750	2.1737	2.1737	2.1737	4.7932		4.1706	4.2178	4.1706	4.2178	4.1706	4.2178	2.4854	2.4992	2.4854	2.4992	2.4854	2.4992
H11	2.1650	3.2752	1.1072	2.7474	3.4551	2.1219	3.8641	3.4703	2.4854	4.1706		1.7776	3.7440	2.5580	3.7440	4.3347	2.7608	2.3964	4.8560	4.3141	3.6415	4.5876
H12	2.1981	3.3238	1.1470	3.4928	2.7814	2.3351	3.2395	4.0478	2.4992	4.2178	1.7776		4.3347	3.8042	2.5580	3.8042	2.3964	3.1848	4.3141	3.3350	4.5876	5.0080
H13	2.1650	3.2752	3.4551	1.1072	2.7474	3.8641	3.4703	2.1219	2.4854	4.1706	3.7440	4.3347		1.7776	3.7440	2.5580	4.8560	4.3141	3.6415	4.5876	2.7608	2.3964
H14	2.1981	3.3238	2.7814	1.1470	3.4928	3.2395	4.0478	2.3351	2.4992	4.2178	2.5580	3.8042	1.7776		4.3347	3.8042	4.3141	3.3350	4.5876	5.0080	2.3964	3.1848
H15	2.1650	3.2752	2.7474	3.4551	1.1072	3.4703	2.1219	3.8641	2.4854	4.1706	3.7440	2.5580	3.7440	4.3347		1.7776	3.6415	4.5876	2.7608	2.3964	4.8560	4.3141
H16	2.1981	3.3238	3.4928	2.7814	1.1470	4.0478	2.3351	3.2395	2.4992	4.2178	4.3347	3.8042	2.5580	3.8042	1.7776		4.5876	5.0080	2.3964	3.1848	4.3141	3.3350
H17	3.2752	2.1650	2.1219	3.8641	3.4703	1.1072	2.7474	3.4551	4.1706	2.4854	2.7608	2.3964	4.8560	4.3141	3.6415	4.5876		1.7776	3.7440	2.5580	3.7440	4.3347
H18	3.3238	2.1981	2.3351	3.2395	4.0478	1.1470	3.4928	2.7814	4.2178	2.4992	2.3964	3.1848	4.3141	3.3350	4.5876	5.0080	1.7776		4.3347	3.8042	2.5580	3.8042
H19	3.2752	2.1650	3.8641	3.4703	2.1219	3.4551	1.1072	2.7474	4.1706	2.4854	4.8560	4.3141	3.6415	4.5876	2.7608	2.3964	3.7440	4.3347		1.7776	3.7440	2.5580
H20	3.3238	2.1981	3.2395	4.0478	2.3351	2.7814	1.1470	3.4928	4.2178	2.4992	4.3141	3.3350	4.5876	5.0080	2.3964	3.1848	2.5580	3.8042	1.7776		4.3347	3.8042
H21	3.2752	2.1650	3.4703	2.1219	3.8641	2.7474	3.4551	1.1072	4.1706	2.4854	3.6415	4.5876	2.7608	2.3964	4.8560	4.3141	3.7440	2.5580	3.7440	4.3347		1.7776
H22	3.3238	2.1981	4.0478	2.3351	3.2395	3.4928	2.7814	1.1470	4.2178	2.4992	4.5876	5.0080	2.3964	3.1848	4.3141	3.3350	4.3347	3.8042	2.5580	3.8042	1.7776

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	109.232	C1	C3	H11	109.267
C1	C3	H12	109.514	C1	C4	C8	109.232
C1	C4	H13	109.267	C1	C4	H14	109.514
C1	C5	C7	109.232	C1	C5	H15	109.267
C1	C5	H17	69.856	C2	C6	C3	109.232
C2	C6	H17	109.267	C2	C6	H18	109.514
C2	C7	C5	109.232	C2	C7	H19	109.267
C2	C7	H20	109.514	C2	C8	C4	109.232
C2	C8	H21	109.267	C2	C8	H22	109.514
C3	C1	C4	108.925	C3	C1	C5	108.925
C3	C1	H9	110.012	C3	C6	H17	104.866
C3	C6	H18	119.335	C4	C1	C5	108.925
C4	C1	H9	110.012	C4	C8	H21	104.866
C4	C8	H22	119.335	C5	C1	H9	110.012
C5	C7	H19	104.866	C5	C7	H20	119.335
C6	C2	C7	108.925	C6	C2	C8	108.925
C6	C2	H10	110.012	C6	C3	H11	104.866
C6	C3	H12	119.335	C7	C2	C8	108.925
C7	C2	H10	110.012	C7	C5	H15	104.866
C7	C5	H16	119.335	C8	C2	H10	110.012
C8	C4	H13	104.866	C8	C4	H14	119.335
H11	C3	H12	104.090	H13	C4	H14	104.090
H15	C5	H16	104.090	H17	C6	H18	104.090
H19	C7	H20	104.090	H21	C8	H22	104.090

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-312.615095
Energy at 298.15K	-312.607194
HF Energy	-311.100093
Nuclear repulsion energy	412.843326

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3223	0.00
2	A₁	3207	3207	0.00
3	A₁	3190	3190	0.00
4	A₁	1669	1669	0.00
5	A₁	1503	1503	0.00
6	A₁	1375	1375	0.00
7	A₁	1101	1101	0.00
8	A₁	1005	1005	0.00
9	A₁	838	838	0.00
10	A₁	679	679	0.00
11	A₁	42	42	0.00
12	A₂	3232	3232	5.01
13	A₂	3209	3209	245.34
14	A₂	3179	3179	21.53
15	A₂	1637	1637	0.75
16	A₂	1508	1508	1.51
17	A₂	1228	1228	0.01
18	A₂	1074	1074	1.16
19	A₂	853	853	0.19
20	A₂	847	847	0.29
21	E	3242	3242	142.47
21	E	3242	3242	142.47
22	E	3214	3214	7.27
22	E	3214	3214	7.27
23	E	3198	3198	97.31
23	E	3198	3198	97.31
24	E	3181	3181	1.08
24	E	3181	3181	1.08
25	E	1647	1647	4.63
25	E	1647	1647	4.63
26	E	1621	1621	0.03
26	E	1621	1621	0.03
27	E	1514	1514	0.24
27	E	1514	1514	0.24
28	E	1490	1490	0.03
28	E	1490	1490	0.03
29	E	1460	1460	0.00
29	E	1460	1460	0.00
30	E	1430	1430	2.78
30	E	1430	1430	2.78
31	E	1375	1375	0.14
31	E	1375	1375	0.14
32	E	1260	1260	0.01
32	E	1260	1260	0.01
33	E	1215	1215	0.05
33	E	1215	1215	0.05
34	E	1153	1153	0.05
34	E	1153	1153	0.05
35	E	1035	1035	0.00
35	E	1035	1035	0.00
36	E	935	935	1.39
36	E	935	935	1.39
37	E	890	890	0.42
37	E	890	890	0.42
38	E	544	544	0.00
38	E	544	544	0.00
39	E	400	400	0.04
39	E	400	400	0.04
40	E	294	294	0.00
40	E	294	294	0.00

Rotational Constants (cm^-1) from geometry optimized at CBS-Q

A	B	C
0.08154	0.07893	0.07893

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

Geometric Data calculated at CBS-Q

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.291
C2	0.000	0.000	-1.291
C3	-0.106	1.434	0.767
C4	1.295	-0.625	0.767
C5	-1.189	-0.809	0.767
C6	0.106	1.434	-0.767
C7	-1.295	-0.625	-0.767
C8	1.189	-0.809	-0.767
H9	0.000	0.000	2.397
H10	0.000	0.000	-2.397
H11	0.732	2.034	1.170
H12	-1.042	1.933	1.204
H13	1.395	-1.651	1.170
H14	2.195	-0.064	1.204
H15	-2.127	-0.383	1.170
H16	-1.153	-1.869	1.204
H17	-0.732	2.034	-1.170
H18	1.042	1.933	-1.204
H19	-1.395	-1.651	-1.170
H20	-2.195	-0.064	-1.204
H21	2.127	-0.383	-1.170
H22	1.153	-1.869	-1.204

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		2.5811	1.5307	1.5307	1.5307	2.5102	2.5102	2.5102	1.1061	3.6872	2.1650	2.1981	2.1650	2.1981	2.1650	2.1981	3.2752	3.3238	3.2752	3.3238	3.2752	3.3238
C2	2.5811		2.5102	2.5102	2.5102	1.5307	1.5307	1.5307	3.6872	1.1061	3.2752	3.3238	3.2752	3.3238	3.2752	3.3238	2.1650	2.1981	2.1650	2.1981	2.1650	2.1981
C3	1.5307	2.5102		2.4911	2.4911	1.5482	2.8294	3.0106	2.1737	3.4750	1.1072	1.1470	3.4551	2.7814	2.7474	3.4928	2.1219	2.3351	3.8641	3.2395	3.4703	4.0478
C4	1.5307	2.5102	2.4911		2.4911	2.8294	3.0106	1.5482	2.1737	3.4750	2.7474	3.4928	1.1072	1.1470	3.4551	2.7814	3.8641	3.2395	3.4703	4.0478	2.1219	2.3351
C5	1.5307	2.5102	2.4911	2.4911		3.0106	1.5482	2.8294	2.1737	3.4750	3.4551	2.7814	2.7474	3.4928	1.1072	1.1470	3.4703	4.0478	2.1219	2.3351	3.8641	3.2395
C6	2.5102	1.5307	1.5482	2.8294	3.0106		2.4911	2.4911	3.4750	2.1737	2.1219	2.3351	3.8641	3.2395	3.4703	4.0478	1.1072	1.1470	3.4551	2.7814	2.7474	3.4928
C7	2.5102	1.5307	2.8294	3.0106	1.5482	2.4911		2.4911	3.4750	2.1737	3.8641	3.2395	3.4703	4.0478	2.1219	2.3351	2.7474	3.4928	1.1072	1.1470	3.4551	2.7814
C8	2.5102	1.5307	3.0106	1.5482	2.8294	2.4911	2.4911		3.4750	2.1737	3.4703	4.0478	2.1219	2.3351	3.8641	3.2395	3.4551	2.7814	2.7474	3.4928	1.1072	1.1470
H9	1.1061	3.6872	2.1737	2.1737	2.1737	3.4750	3.4750	3.4750		4.7932	2.4854	2.4992	2.4854	2.4992	2.4854	2.4992	4.1706	4.2178	4.1706	4.2178	4.1706	4.2178
H10	3.6872	1.1061	3.4750	3.4750	3.4750	2.1737	2.1737	2.1737	4.7932		4.1706	4.2178	4.1706	4.2178	4.1706	4.2178	2.4854	2.4992	2.4854	2.4992	2.4854	2.4992
H11	2.1650	3.2752	1.1072	2.7474	3.4551	2.1219	3.8641	3.4703	2.4854	4.1706		1.7776	3.7440	2.5580	3.7440	4.3347	2.7608	2.3964	4.8560	4.3141	3.6415	4.5876
H12	2.1981	3.3238	1.1470	3.4928	2.7814	2.3351	3.2395	4.0478	2.4992	4.2178	1.7776		4.3347	3.8042	2.5580	3.8042	2.3964	3.1848	4.3141	3.3350	4.5876	5.0080
H13	2.1650	3.2752	3.4551	1.1072	2.7474	3.8641	3.4703	2.1219	2.4854	4.1706	3.7440	4.3347		1.7776	3.7440	2.5580	4.8560	4.3141	3.6415	4.5876	2.7608	2.3964
H14	2.1981	3.3238	2.7814	1.1470	3.4928	3.2395	4.0478	2.3351	2.4992	4.2178	2.5580	3.8042	1.7776		4.3347	3.8042	4.3141	3.3350	4.5876	5.0080	2.3964	3.1848
H15	2.1650	3.2752	2.7474	3.4551	1.1072	3.4703	2.1219	3.8641	2.4854	4.1706	3.7440	2.5580	3.7440	4.3347		1.7776	3.6415	4.5876	2.7608	2.3964	4.8560	4.3141
H16	2.1981	3.3238	3.4928	2.7814	1.1470	4.0478	2.3351	3.2395	2.4992	4.2178	4.3347	3.8042	2.5580	3.8042	1.7776		4.5876	5.0080	2.3964	3.1848	4.3141	3.3350
H17	3.2752	2.1650	2.1219	3.8641	3.4703	1.1072	2.7474	3.4551	4.1706	2.4854	2.7608	2.3964	4.8560	4.3141	3.6415	4.5876		1.7776	3.7440	2.5580	3.7440	4.3347
H18	3.3238	2.1981	2.3351	3.2395	4.0478	1.1470	3.4928	2.7814	4.2178	2.4992	2.3964	3.1848	4.3141	3.3350	4.5876	5.0080	1.7776		4.3347	3.8042	2.5580	3.8042
H19	3.2752	2.1650	3.8641	3.4703	2.1219	3.4551	1.1072	2.7474	4.1706	2.4854	4.8560	4.3141	3.6415	4.5876	2.7608	2.3964	3.7440	4.3347		1.7776	3.7440	2.5580
H20	3.3238	2.1981	3.2395	4.0478	2.3351	2.7814	1.1470	3.4928	4.2178	2.4992	4.3141	3.3350	4.5876	5.0080	2.3964	3.1848	2.5580	3.8042	1.7776		4.3347	3.8042
H21	3.2752	2.1650	3.4703	2.1219	3.8641	2.7474	3.4551	1.1072	4.1706	2.4854	3.6415	4.5876	2.7608	2.3964	4.8560	4.3141	3.7440	2.5580	3.7440	4.3347		1.7776
H22	3.3238	2.1981	4.0478	2.3351	3.2395	3.4928	2.7814	1.1470	4.2178	2.4992	4.5876	5.0080	2.3964	3.1848	4.3141	3.3350	4.3347	3.8042	2.5580	3.8042	1.7776

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	109.232	C1	C3	H11	109.267
C1	C3	H12	109.514	C1	C4	C8	109.232
C1	C4	H13	109.267	C1	C4	H14	109.514
C1	C5	C7	109.232	C1	C5	H15	109.267
C1	C5	H17	69.856	C2	C6	C3	109.232
C2	C6	H17	109.267	C2	C6	H18	109.514
C2	C7	C5	109.232	C2	C7	H19	109.267
C2	C7	H20	109.514	C2	C8	C4	109.232
C2	C8	H21	109.267	C2	C8	H22	109.514
C3	C1	C4	108.925	C3	C1	C5	108.925
C3	C1	H9	110.012	C3	C6	H17	104.866
C3	C6	H18	119.335	C4	C1	C5	108.925
C4	C1	H9	110.012	C4	C8	H21	104.866
C4	C8	H22	119.335	C5	C1	H9	110.012
C5	C7	H19	104.866	C5	C7	H20	119.335
C6	C2	C7	108.925	C6	C2	C8	108.925
C6	C2	H10	110.012	C6	C3	H11	104.866
C6	C3	H12	119.335	C7	C2	C8	108.925
C7	C2	H10	110.012	C7	C5	H15	104.866
C7	C5	H16	119.335	C8	C2	H10	110.012
C8	C4	H13	104.866	C8	C4	H14	119.335
H11	C3	H12	104.090	H13	C4	H14	104.090
H15	C5	H16	104.090	H17	C6	H18	104.090
H19	C7	H20	104.090	H21	C8	H22	104.090

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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