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 PBEPBE/6-311G*

	hartrees
Energy at 0K	-312.907071
Energy at 298.15K	-312.924252
HF Energy	-312.907071
Nuclear repulsion energy	410.804663

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2991	2960	0.00
2	A₁	2983	2952	0.00
3	A₁	2963	2932	0.00
4	A₁	1492	1477	0.00
5	A₁	1320	1306	0.00
6	A₁	1233	1221	0.00
7	A₁	1019	1009	0.00
8	A₁	900	891	0.00
9	A₁	782	774	0.00
10	A₁	620	613	0.00
11	A₁	79	78	0.00
12	A₂	3007	2976	3.34
13	A₂	2980	2949	186.50
14	A₂	2953	2923	34.27
15	A₂	1465	1450	4.42
16	A₂	1332	1318	0.05
17	A₂	1117	1105	0.00
18	A₂	967	957	1.48
19	A₂	792	784	0.85
20	A₂	776	768	0.21
21	E	3014	2982	108.74
21	E	3014	2982	108.76
22	E	2987	2956	5.92
22	E	2987	2956	5.92
23	E	2969	2938	93.76
23	E	2969	2938	93.75
24	E	2956	2925	1.18
24	E	2956	2925	1.18
25	E	1469	1454	11.43
25	E	1469	1454	11.43
26	E	1449	1434	0.04
26	E	1449	1434	0.04
27	E	1345	1331	0.11
27	E	1345	1331	0.11
28	E	1316	1302	0.03
28	E	1316	1302	0.03
29	E	1295	1281	0.01
29	E	1295	1281	0.01
30	E	1268	1254	3.88
30	E	1268	1254	3.88
31	E	1224	1211	0.04
31	E	1224	1211	0.04
32	E	1130	1118	0.18
32	E	1130	1118	0.18
33	E	1086	1075	0.03
33	E	1086	1075	0.03
34	E	1051	1040	0.04
34	E	1051	1040	0.04
35	E	948	938	0.00
35	E	948	938	0.00
36	E	865	856	2.04
36	E	865	856	2.04
37	E	814	805	1.05
37	E	814	805	1.05
38	E	493	488	0.01
38	E	493	488	0.01
39	E	369	365	0.05
39	E	369	365	0.05
40	E	281	278	0.00
40	E	281	278	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44210.5 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 43750.7 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 PBEPBE/6-311G*

A	B	C
0.08080	0.07785	0.07785

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.299
C2	0.000	0.000	-1.299
C3	-0.042	1.451	0.778
C4	1.277	-0.689	0.778
C5	-1.235	-0.761	0.778
C6	0.042	1.451	-0.778
C7	-1.277	-0.689	-0.778
C8	1.235	-0.761	-0.778
H9	0.000	0.000	2.403
H10	0.000	0.000	-2.403
H11	0.789	2.029	1.216
H12	-0.972	1.936	1.121
H13	1.363	-1.697	1.216
H14	2.163	-0.127	1.121
H15	-2.152	-0.332	1.216
H16	-1.191	-1.810	1.121
H17	-0.789	2.029	-1.216
H18	0.972	1.936	-1.121
H19	-1.363	-1.697	-1.216
H20	-2.163	-0.127	-1.121
H21	2.152	-0.332	-1.216
H22	1.191	-1.810	-1.121

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		2.5981	1.5419	1.5419	1.5419	2.5335	2.5335	2.5335	1.1038	3.7019	2.1785	2.1736	2.1785	2.1736	2.1785	2.1736	3.3266	3.2477	3.3266	3.2477	3.3266	3.2477
C2	2.5981		2.5335	2.5335	2.5335	1.5419	1.5419	1.5419	3.7019	1.1038	3.3266	3.2477	3.3266	3.2477	3.3266	3.2477	2.1785	2.1736	2.1785	2.1736	2.1785	2.1736
C3	1.5419	2.5335		2.5134	2.5134	1.5576	2.9194	2.9905	2.1787	3.4959	1.1031	1.1036	3.4750	2.7320	2.7963	3.4736	2.2065	2.2060	3.9537	3.2539	3.4588	3.9687
C4	1.5419	2.5335	2.5134		2.5134	2.9194	2.9905	1.5576	2.1787	3.4959	2.7963	3.4736	1.1031	1.1036	3.4750	2.7320	3.9537	3.2539	3.4588	3.9687	2.2065	2.2060
C5	1.5419	2.5335	2.5134	2.5134		2.9905	1.5576	2.9194	2.1787	3.4959	3.4750	2.7320	2.7963	3.4736	1.1031	1.1036	3.4588	3.9687	2.2065	2.2060	3.9537	3.2539
C6	2.5335	1.5419	1.5576	2.9194	2.9905		2.5134	2.5134	3.4959	2.1787	2.2065	2.2060	3.9537	3.2539	3.4588	3.9687	1.1031	1.1036	3.4750	2.7320	2.7963	3.4736
C7	2.5335	1.5419	2.9194	2.9905	1.5576	2.5134		2.5134	3.4959	2.1787	3.9537	3.2539	3.4588	3.9687	2.2065	2.2060	2.7963	3.4736	1.1031	1.1036	3.4750	2.7320
C8	2.5335	1.5419	2.9905	1.5576	2.9194	2.5134	2.5134		3.4959	2.1787	3.4588	3.9687	2.2065	2.2060	3.9537	3.2539	3.4750	2.7320	2.7963	3.4736	1.1031	1.1036
H9	1.1038	3.7019	2.1787	2.1787	2.1787	3.4959	3.4959	3.4959		4.8057	2.4793	2.5173	2.4793	2.5173	2.4793	2.5173	4.2235	4.1361	4.2235	4.1361	4.2235	4.1361
H10	3.7019	1.1038	3.4959	3.4959	3.4959	2.1787	2.1787	2.1787	4.8057		4.2235	4.1361	4.2235	4.1361	4.2235	4.1361	2.4793	2.5173	2.4793	2.5173	2.4793	2.5173
H11	2.1785	3.3266	1.1031	2.7963	3.4750	2.2065	3.9537	3.4588	2.4793	4.2235		1.7653	3.7706	2.5580	3.7706	4.3200	2.8993	2.3460	4.9431	4.3379	3.6536	4.5120
H12	2.1736	3.2477	1.1036	3.4736	2.7320	2.2060	3.2539	3.9687	2.5173	4.1361	1.7653		4.3200	3.7520	2.5580	3.7520	2.3460	2.9664	4.3379	3.2704	4.5120	4.8712
H13	2.1785	3.3266	3.4750	1.1031	2.7963	3.9537	3.4588	2.2065	2.4793	4.2235	3.7706	4.3200		1.7653	3.7706	2.5580	4.9431	4.3379	3.6536	4.5120	2.8993	2.3460
H14	2.1736	3.2477	2.7320	1.1036	3.4736	3.2539	3.9687	2.2060	2.5173	4.1361	2.5580	3.7520	1.7653		4.3200	3.7520	4.3379	3.2704	4.5120	4.8712	2.3460	2.9664
H15	2.1785	3.3266	2.7963	3.4750	1.1031	3.4588	2.2065	3.9537	2.4793	4.2235	3.7706	2.5580	3.7706	4.3200		1.7653	3.6536	4.5120	2.8993	2.3460	4.9431	4.3379
H16	2.1736	3.2477	3.4736	2.7320	1.1036	3.9687	2.2060	3.2539	2.5173	4.1361	4.3200	3.7520	2.5580	3.7520	1.7653		4.5120	4.8712	2.3460	2.9664	4.3379	3.2704
H17	3.3266	2.1785	2.2065	3.9537	3.4588	1.1031	2.7963	3.4750	4.2235	2.4793	2.8993	2.3460	4.9431	4.3379	3.6536	4.5120		1.7653	3.7706	2.5580	3.7706	4.3200
H18	3.2477	2.1736	2.2060	3.2539	3.9687	1.1036	3.4736	2.7320	4.1361	2.5173	2.3460	2.9664	4.3379	3.2704	4.5120	4.8712	1.7653		4.3200	3.7520	2.5580	3.7520
H19	3.3266	2.1785	3.9537	3.4588	2.2065	3.4750	1.1031	2.7963	4.2235	2.4793	4.9431	4.3379	3.6536	4.5120	2.8993	2.3460	3.7706	4.3200		1.7653	3.7706	2.5580
H20	3.2477	2.1736	3.2539	3.9687	2.2060	2.7320	1.1036	3.4736	4.1361	2.5173	4.3379	3.2704	4.5120	4.8712	2.3460	2.9664	2.5580	3.7520	1.7653		4.3200	3.7520
H21	3.3266	2.1785	3.4588	2.2065	3.9537	2.7963	3.4750	1.1031	4.2235	2.4793	3.6536	4.5120	2.8993	2.3460	4.9431	4.3379	3.7706	2.5580	3.7706	4.3200		1.7653
H22	3.2477	2.1736	3.9687	2.2060	3.2539	3.4736	2.7320	1.1036	4.1361	2.5173	4.5120	4.8712	2.3460	2.9664	4.3379	3.2704	4.3200	3.7520	2.5580	3.7520	1.7653

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	109.645	C1	C3	H11	109.786
C1	C3	H12	109.371	C1	C4	C8	109.645
C1	C4	H13	109.786	C1	C4	H14	109.371
C1	C5	C7	109.645	C1	C5	H15	109.786
C1	C5	H17	72.124	C2	C6	C3	109.645
C2	C6	H17	109.786	C2	C6	H18	109.371
C2	C7	C5	109.645	C2	C7	H19	109.786
C2	C7	H20	109.371	C2	C8	C4	109.645
C2	C8	H21	109.786	C2	C8	H22	109.371
C3	C1	C4	109.178	C3	C1	C5	109.178
C3	C1	H9	109.763	C3	C6	H17	110.896
C3	C6	H18	110.825	C4	C1	C5	109.178
C4	C1	H9	109.763	C4	C8	H21	110.896
C4	C8	H22	110.825	C5	C1	H9	109.763
C5	C7	H19	110.896	C5	C7	H20	110.825
C6	C2	C7	109.178	C6	C2	C8	109.178
C6	C2	H10	109.763	C6	C3	H11	110.896
C6	C3	H12	110.825	C7	C2	C8	109.178
C7	C2	H10	109.763	C7	C5	H15	110.896
C7	C5	H16	110.825	C8	C2	H10	109.763
C8	C4	H13	110.896	C8	C4	H14	110.825
H11	C3	H12	106.258	H13	C4	H14	106.258
H15	C5	H16	106.258	H17	C6	H18	106.258
H19	C7	H20	106.258	H21	C8	H22	106.258

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.257
2	C	-0.257
3	C	-0.404
4	C	-0.404
5	C	-0.404
6	C	-0.404
7	C	-0.404
8	C	-0.404
9	H	0.195
10	H	0.195
11	H	0.213
12	H	0.211
13	H	0.213
14	H	0.211
15	H	0.213
16	H	0.211
17	H	0.213
18	H	0.211
19	H	0.213
20	H	0.211
21	H	0.213
22	H	0.211

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.306	0.000	0.000
y	0.000	-52.306	0.000
z	0.000	0.000	-52.447

Traceless
	x	y	z
x	0.071	0.000	0.000
y	0.000	0.071	0.000
z	0.000	0.000	-0.141

Polar
3z²-r²	-0.282
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.656	0.000	-0.000
y	0.000	12.656	0.000
z	-0.000	0.000	12.640

<r²> (average value of r²) Å²

<r²>	235.077
(<r²>)^1/2	15.332

Conformer 2 (D3)

Jump to S1C1

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-312.907069
Energy at 298.15K	-312.924258
HF Energy	-312.907069
Nuclear repulsion energy	410.807787

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2991	2960	0.00
2	A₁	2983	2952	0.00
3	A₁	2963	2933	0.00
4	A₁	1493	1477	0.00
5	A₁	1320	1307	0.00
6	A₁	1234	1221	0.00
7	A₁	1020	1010	0.00
8	A₁	901	891	0.00
9	A₁	782	774	0.00
10	A₁	620	613	0.00
11	A₁	82	81	0.00
12	A₂	3007	2976	3.51
13	A₂	2981	2950	184.39
14	A₂	2953	2923	36.22
15	A₂	1465	1450	4.42
16	A₂	1332	1318	0.05
17	A₂	1117	1105	0.00
18	A₂	967	957	1.48
19	A₂	792	783	0.83
20	A₂	776	768	0.22
21	E	3014	2982	108.59
21	E	3014	2982	108.57
22	E	2987	2956	5.99
22	E	2987	2956	6.00
23	E	2969	2938	93.74
23	E	2969	2938	93.72
24	E	2956	2925	1.20
24	E	2956	2925	1.20
25	E	1469	1454	11.43
25	E	1469	1454	11.43
26	E	1449	1434	0.03
26	E	1449	1434	0.03
27	E	1345	1331	0.11
27	E	1345	1331	0.11
28	E	1315	1302	0.03
28	E	1315	1302	0.03
29	E	1295	1281	0.01
29	E	1295	1281	0.01
30	E	1267	1254	3.88
30	E	1267	1254	3.88
31	E	1224	1211	0.05
31	E	1224	1211	0.05
32	E	1130	1118	0.18
32	E	1130	1118	0.18
33	E	1086	1075	0.04
33	E	1086	1075	0.04
34	E	1051	1040	0.04
34	E	1051	1040	0.04
35	E	947	937	0.00
35	E	947	937	0.00
36	E	866	857	2.05
36	E	866	857	2.05
37	E	814	806	1.05
37	E	814	806	1.05
38	E	493	488	0.01
38	E	493	488	0.01
39	E	369	365	0.05
39	E	369	365	0.05
40	E	281	278	0.00
40	E	281	278	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44215.4 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 43755.5 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 PBEPBE/6-311G*

A	B	C
0.08077	0.07786	0.07786

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.294
C2	0.000	0.000	-1.294
C3	-0.104	1.437	0.769
C4	1.296	-0.629	0.769
C5	-1.193	-0.808	0.769
C6	0.104	1.437	-0.769
C7	-1.296	-0.629	-0.769
C8	1.193	-0.808	-0.769
H9	0.000	0.000	2.406
H10	0.000	0.000	-2.406
H11	0.740	2.039	1.178
H12	-1.042	1.938	1.204
H13	1.396	-1.660	1.178
H14	2.199	-0.066	1.204
H15	-2.135	-0.379	1.178
H16	-1.157	-1.871	1.204
H17	-0.740	2.039	-1.178
H18	1.042	1.938	-1.204
H19	-1.396	-1.660	-1.178
H20	-2.199	-0.066	-1.204
H21	2.135	-0.379	-1.178
H22	1.157	-1.871	-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		2.5876	1.5336	1.5336	1.5336	2.5158	2.5158	2.5158	1.1126	3.7002	2.1718	2.2020	2.1718	2.2020	2.1718	2.2020	3.2886	3.3289	3.2886	3.3289	3.2886	3.3289
C2	2.5876		2.5158	2.5158	2.5158	1.5336	1.5336	1.5336	3.7002	1.1126	3.2886	3.3289	3.2886	3.3289	3.2886	3.3289	2.1718	2.2020	2.1718	2.2020	2.1718	2.2020
C3	1.5336	2.5158		2.4956	2.4956	1.5509	2.8379	3.0141	2.1815	3.4866	1.1139	1.1495	3.4652	2.7844	2.7557	3.4994	2.1346	2.3357	3.8796	3.2472	3.4786	4.0531
C4	1.5336	2.5158	2.4956		2.4956	2.8379	3.0141	1.5509	2.1815	3.4866	2.7557	3.4994	1.1139	1.1495	3.4652	2.7844	3.8796	3.2472	3.4786	4.0531	2.1346	2.3357
C5	1.5336	2.5158	2.4956	2.4956		3.0141	1.5509	2.8379	2.1815	3.4866	3.4652	2.7844	2.7557	3.4994	1.1139	1.1495	3.4786	4.0531	2.1346	2.3357	3.8796	3.2472
C6	2.5158	1.5336	1.5509	2.8379	3.0141		2.4956	2.4956	3.4866	2.1815	2.1346	2.3357	3.8796	3.2472	3.4786	4.0531	1.1139	1.1495	3.4652	2.7844	2.7557	3.4994
C7	2.5158	1.5336	2.8379	3.0141	1.5509	2.4956		2.4956	3.4866	2.1815	3.8796	3.2472	3.4786	4.0531	2.1346	2.3357	2.7557	3.4994	1.1139	1.1495	3.4652	2.7844
C8	2.5158	1.5336	3.0141	1.5509	2.8379	2.4956	2.4956		3.4866	2.1815	3.4786	4.0531	2.1346	2.3357	3.8796	3.2472	3.4652	2.7844	2.7557	3.4994	1.1139	1.1495
H9	1.1126	3.7002	2.1815	2.1815	2.1815	3.4866	3.4866	3.4866		4.8128	2.4923	2.5071	2.4923	2.5071	2.4923	2.5071	4.1897	4.2283	4.1897	4.2283	4.1897	4.2283
H10	3.7002	1.1126	3.4866	3.4866	3.4866	2.1815	2.1815	2.1815	4.8128		4.1897	4.2283	4.1897	4.2283	4.1897	4.2283	2.4923	2.5071	2.4923	2.5071	2.4923	2.5071
H11	2.1718	3.2886	1.1139	2.7557	3.4652	2.1346	3.8796	3.4786	2.4923	4.1897		1.7847	3.7564	2.5617	3.7564	4.3459	2.7824	2.4039	4.8778	4.3295	3.6533	4.5978
H12	2.2020	3.3289	1.1495	3.4994	2.7844	2.3357	3.2472	4.0531	2.5071	4.2283	1.7847		4.3459	3.8108	2.5617	3.8108	2.4039	3.1852	4.3295	3.3402	4.5978	5.0147
H13	2.1718	3.2886	3.4652	1.1139	2.7557	3.8796	3.4786	2.1346	2.4923	4.1897	3.7564	4.3459		1.7847	3.7564	2.5617	4.8778	4.3295	3.6533	4.5978	2.7824	2.4039
H14	2.2020	3.3289	2.7844	1.1495	3.4994	3.2472	4.0531	2.3357	2.5071	4.2283	2.5617	3.8108	1.7847		4.3459	3.8108	4.3295	3.3402	4.5978	5.0147	2.4039	3.1852
H15	2.1718	3.2886	2.7557	3.4652	1.1139	3.4786	2.1346	3.8796	2.4923	4.1897	3.7564	2.5617	3.7564	4.3459		1.7847	3.6533	4.5978	2.7824	2.4039	4.8778	4.3295
H16	2.2020	3.3289	3.4994	2.7844	1.1495	4.0531	2.3357	3.2472	2.5071	4.2283	4.3459	3.8108	2.5617	3.8108	1.7847		4.5978	5.0147	2.4039	3.1852	4.3295	3.3402
H17	3.2886	2.1718	2.1346	3.8796	3.4786	1.1139	2.7557	3.4652	4.1897	2.4923	2.7824	2.4039	4.8778	4.3295	3.6533	4.5978		1.7847	3.7564	2.5617	3.7564	4.3459
H18	3.3289	2.2020	2.3357	3.2472	4.0531	1.1495	3.4994	2.7844	4.2283	2.5071	2.4039	3.1852	4.3295	3.3402	4.5978	5.0147	1.7847		4.3459	3.8108	2.5617	3.8108
H19	3.2886	2.1718	3.8796	3.4786	2.1346	3.4652	1.1139	2.7557	4.1897	2.4923	4.8778	4.3295	3.6533	4.5978	2.7824	2.4039	3.7564	4.3459		1.7847	3.7564	2.5617
H20	3.3289	2.2020	3.2472	4.0531	2.3357	2.7844	1.1495	3.4994	4.2283	2.5071	4.3295	3.3402	4.5978	5.0147	2.4039	3.1852	2.5617	3.8108	1.7847		4.3459	3.8108
H21	3.2886	2.1718	3.4786	2.1346	3.8796	2.7557	3.4652	1.1139	4.1897	2.4923	3.6533	4.5978	2.7824	2.4039	4.8778	4.3295	3.7564	2.5617	3.7564	4.3459		1.7847
H22	3.3289	2.2020	4.0531	2.3357	3.2472	3.4994	2.7844	1.1495	4.2283	2.5071	4.5978	5.0147	2.4039	3.1852	4.3295	3.3402	4.3459	3.8108	2.5617	3.8108	1.7847

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	109.295	C1	C3	H11	109.207
C1	C3	H12	109.473	C1	C4	C8	109.294
C1	C4	H13	109.207	C1	C4	H14	109.473
C1	C5	C7	109.295	C1	C5	H15	109.207
C1	C5	H17	70.064	C2	C6	C3	109.295
C2	C6	H17	109.207	C2	C6	H18	109.473
C2	C7	C5	109.294	C2	C7	H19	109.207
C2	C7	H20	109.473	C2	C8	C4	109.295
C2	C8	H21	109.207	C2	C8	H22	109.473
C3	C1	C4	108.907	C3	C1	C5	108.907
C3	C1	H9	110.030	C3	C6	H17	105.276
C3	C6	H18	119.000	C4	C1	C5	108.907
C4	C1	H9	110.030	C4	C8	H21	105.276
C4	C8	H22	119.000	C5	C1	H9	110.030
C5	C7	H19	105.276	C5	C7	H20	119.000
C6	C2	C7	108.907	C6	C2	C8	108.907
C6	C2	H10	110.030	C6	C3	H11	105.276
C6	C3	H12	119.000	C7	C2	C8	108.907
C7	C2	H10	110.030	C7	C5	H15	105.276
C7	C5	H16	119.000	C8	C2	H10	110.030
C8	C4	H13	105.276	C8	C4	H14	119.000
H11	C3	H12	104.083	H13	C4	H14	104.083
H15	C5	H16	104.083	H17	C6	H18	104.083
H19	C7	H20	104.083	H21	C8	H22	104.083

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.257
2	C	-0.257
3	C	-0.404
4	C	-0.404
5	C	-0.404
6	C	-0.404
7	C	-0.404
8	C	-0.404
9	H	0.195
10	H	0.195
11	H	0.213
12	H	0.211
13	H	0.213
14	H	0.211
15	H	0.213
16	H	0.211
17	H	0.213
18	H	0.211
19	H	0.213
20	H	0.211
21	H	0.213
22	H	0.211

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.306	0.000	0.000
y	0.000	-52.306	0.000
z	0.000	0.000	-52.447

Traceless
	x	y	z
x	0.071	0.000	0.000
y	0.000	0.071	0.000
z	0.000	0.000	-0.141

Polar
3z²-r²	-0.283
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.657	0.000	-0.000
y	0.000	12.657	0.000
z	-0.000	0.000	12.638

<r²> (average value of r²) Å²

<r²>	235.071
(<r²>)^1/2	15.332

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

using model chemistry: PBEPBE/6-311G*

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: PBEPBE/6-311G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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