CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	D3H	¹A₁^'
1	2	yes	D3	¹A₁

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-313.113367
Energy at 298.15K	-313.130782
HF Energy	-313.113367
Nuclear repulsion energy	415.123320

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	2970	0.00
2	A₁	3095	2955	0.00
3	A₁	3073	2934	0.00
4	A₁	1550	1480	0.00
5	A₁	1383	1321	0.00
6	A₁	1277	1219	0.00
7	A₁	1057	1009	0.00
8	A₁	939	896	0.00
9	A₁	813	776	0.00
10	A₁	618	591	0.00
11	A₁	132	126	0.00
12	A₂	3123	2981	20.16
13	A₂	3094	2954	134.05
14	A₂	3064	2925	34.34
15	A₂	1517	1448	2.23
16	A₂	1392	1329	0.48
17	A₂	1148	1096	0.07
18	A₂	1010	964	0.64
19	A₂	829	792	0.44
20	A₂	768	734	0.13
21	E	3128	2986	82.20
21	E	3128	2986	82.15
22	E	3107	2966	22.29
22	E	3107	2966	22.30
23	E	3075	2936	68.16
23	E	3075	2936	68.21
24	E	3067	2928	6.18
24	E	3067	2928	6.17
25	E	1528	1459	8.06
25	E	1528	1459	8.05
26	E	1510	1442	0.01
26	E	1510	1442	0.01
27	E	1401	1337	0.04
27	E	1401	1337	0.04
28	E	1379	1316	0.14
28	E	1378	1316	0.15
29	E	1347	1286	0.00
29	E	1347	1286	0.01
30	E	1323	1263	1.90
30	E	1323	1263	1.90
31	E	1272	1215	0.55
31	E	1272	1215	0.55
32	E	1162	1110	0.05
32	E	1162	1110	0.05
33	E	1128	1077	0.31
33	E	1128	1077	0.31
34	E	1099	1049	0.13
34	E	1099	1049	0.13
35	E	988	943	0.04
35	E	988	943	0.04
36	E	903	862	1.09
36	E	903	862	1.09
37	E	837	799	1.04
37	E	837	799	1.04
38	E	497	475	0.06
38	E	497	474	0.06
39	E	361	345	0.05
39	E	361	345	0.05
40	E	273	261	0.01
40	E	273	261	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45877.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 43803.9 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 B1B95/6-31G**

A	B	C
0.08235	0.07985	0.07985

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

Geometric Data calculated at B1B95/6-31G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.289
C2	0.000	0.000	-1.289
C3	-0.125	1.431	0.761
C4	1.302	-0.607	0.761
C5	-1.177	-0.824	0.761
C6	0.125	1.431	-0.761
C7	-1.302	-0.607	-0.761
C8	1.177	-0.824	-0.761
H9	0.000	0.000	2.383
H10	0.000	0.000	-2.383
H11	0.585	2.089	1.271
H12	-1.126	1.815	0.988
H13	1.517	-1.551	1.271
H14	2.135	0.068	0.988
H15	-2.102	-0.538	1.271
H16	-1.009	-1.883	0.988
H17	-0.585	2.089	-1.271
H18	1.126	1.815	-0.988
H19	-1.517	-1.551	-1.271
H20	-2.135	0.068	-0.988
H21	2.102	-0.538	-1.271
H22	1.009	-1.883	-0.988

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		2.5785	1.5309	1.5309	1.5309	2.5039	2.5039	2.5039	1.0942	3.6727	2.1698	2.1569	2.1698	2.1569	2.1698	2.1569	3.3562	3.1224	3.3562	3.1224	3.3562	3.1224
C2	2.5785		2.5039	2.5039	2.5039	1.5309	1.5309	1.5309	3.6727	1.0942	3.3562	3.1224	3.3562	3.1224	3.3562	3.1224	2.1698	2.1569	2.1698	2.1569	2.1698	2.1569
C3	1.5309	2.5039		2.4889	2.4889	1.5430	2.8035	3.0170	2.1671	3.4575	1.0942	1.0954	3.4429	2.6494	2.8368	3.4373	2.1852	2.1850	3.8684	2.9932	3.6016	3.9154
C4	1.5309	2.5039	2.4889		2.4889	2.8035	3.0170	1.5430	2.1671	3.4575	2.8368	3.4373	1.0942	1.0954	3.4429	2.6494	3.8684	2.9932	3.6016	3.9154	2.1852	2.1850
C5	1.5309	2.5039	2.4889	2.4889		3.0170	1.5430	2.8035	2.1671	3.4575	3.4429	2.6494	2.8368	3.4373	1.0942	1.0954	3.6016	3.9154	2.1852	2.1850	3.8684	2.9932
C6	2.5039	1.5309	1.5430	2.8035	3.0170		2.4889	2.4889	3.4575	2.1671	2.1852	2.1850	3.8684	2.9932	3.6016	3.9154	1.0942	1.0954	3.4429	2.6494	2.8368	3.4373
C7	2.5039	1.5309	2.8035	3.0170	1.5430	2.4889		2.4889	3.4575	2.1671	3.8684	2.9932	3.6016	3.9154	2.1852	2.1850	2.8368	3.4373	1.0942	1.0954	3.4429	2.6494
C8	2.5039	1.5309	3.0170	1.5430	2.8035	2.4889	2.4889		3.4575	2.1671	3.6016	3.9154	2.1852	2.1850	3.8684	2.9932	3.4429	2.6494	2.8368	3.4373	1.0942	1.0954
H9	1.0942	3.6727	2.1671	2.1671	2.1671	3.4575	3.4575	3.4575		4.7669	2.4382	2.5510	2.4382	2.5510	2.4382	2.5510	4.2502	3.9914	4.2502	3.9914	4.2502	3.9914
H10	3.6727	1.0942	3.4575	3.4575	3.4575	2.1671	2.1671	2.1671	4.7669		4.2502	3.9914	4.2502	3.9914	4.2502	3.9914	2.4382	2.5510	2.4382	2.5510	2.4382	2.5510
H11	2.1698	3.3562	1.0942	2.8368	3.4429	2.1852	3.8684	3.6016	2.4382	4.2502		1.7555	3.7581	2.5633	3.7581	4.2891	2.7986	2.3397	4.9129	4.0731	3.9587	4.5894
H12	2.1569	3.1224	1.0954	3.4373	2.6494	2.1850	2.9932	3.9154	2.5510	3.9914	1.7555		4.2891	3.6994	2.5633	3.6994	2.3397	2.9965	4.0731	2.8247	4.5894	4.7050
H13	2.1698	3.3562	3.4429	1.0942	2.8368	3.8684	3.6016	2.1852	2.4382	4.2502	3.7581	4.2891		1.7555	3.7581	2.5633	4.9129	4.0731	3.9587	4.5894	2.7986	2.3397
H14	2.1569	3.1224	2.6494	1.0954	3.4373	2.9932	3.9154	2.1850	2.5510	3.9914	2.5633	3.6994	1.7555		4.2891	3.6994	4.0731	2.8247	4.5894	4.7050	2.3397	2.9965
H15	2.1698	3.3562	2.8368	3.4429	1.0942	3.6016	2.1852	3.8684	2.4382	4.2502	3.7581	2.5633	3.7581	4.2891		1.7555	3.9587	4.5894	2.7986	2.3397	4.9129	4.0731
H16	2.1569	3.1224	3.4373	2.6494	1.0954	3.9154	2.1850	2.9932	2.5510	3.9914	4.2891	3.6994	2.5633	3.6994	1.7555		4.5894	4.7050	2.3397	2.9965	4.0731	2.8247
H17	3.3562	2.1698	2.1852	3.8684	3.6016	1.0942	2.8368	3.4429	4.2502	2.4382	2.7986	2.3397	4.9129	4.0731	3.9587	4.5894		1.7555	3.7581	2.5633	3.7581	4.2891
H18	3.1224	2.1569	2.1850	2.9932	3.9154	1.0954	3.4373	2.6494	3.9914	2.5510	2.3397	2.9965	4.0731	2.8247	4.5894	4.7050	1.7555		4.2891	3.6994	2.5633	3.6994
H19	3.3562	2.1698	3.8684	3.6016	2.1852	3.4429	1.0942	2.8368	4.2502	2.4382	4.9129	4.0731	3.9587	4.5894	2.7986	2.3397	3.7581	4.2891		1.7555	3.7581	2.5633
H20	3.1224	2.1569	2.9932	3.9154	2.1850	2.6494	1.0954	3.4373	3.9914	2.5510	4.0731	2.8247	4.5894	4.7050	2.3397	2.9965	2.5633	3.6994	1.7555		4.2891	3.6994
H21	3.3562	2.1698	3.6016	2.1852	3.8684	2.8368	3.4429	1.0942	4.2502	2.4382	3.9587	4.5894	2.7986	2.3397	4.9129	4.0731	3.7581	2.5633	3.7581	4.2891		1.7555
H22	3.1224	2.1569	3.9154	2.1850	2.9932	3.4373	2.6494	1.0954	3.9914	2.5510	4.5894	4.7050	2.3397	2.9965	4.0731	2.8247	4.2891	3.6994	2.5633	3.6994	1.7555

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	109.087	C1	C3	H11	110.394
C1	C3	H12	109.305	C1	C4	C8	109.087
C1	C4	H13	110.394	C1	C4	H14	109.305
C1	C5	C7	109.087	C1	C5	H15	110.394
C1	C5	H17	68.445	C2	C6	C3	109.087
C2	C6	H17	110.394	C2	C6	H18	109.305
C2	C7	C5	109.087	C2	C7	H19	110.394
C2	C7	H20	109.305	C2	C8	C4	109.087
C2	C8	H21	110.394	C2	C8	H22	109.305
C3	C1	C4	108.759	C3	C1	C5	108.759
C3	C1	H9	110.174	C3	C6	H17	110.763
C3	C6	H18	110.670	C4	C1	C5	108.759
C4	C1	H9	110.174	C4	C8	H21	110.763
C4	C8	H22	110.670	C5	C1	H9	110.174
C5	C7	H19	110.763	C5	C7	H20	110.670
C6	C2	C7	108.759	C6	C2	C8	108.759
C6	C2	H10	110.174	C6	C3	H11	110.763
C6	C3	H12	110.670	C7	C2	C8	108.759
C7	C2	H10	110.174	C7	C5	H15	110.763
C7	C5	H16	110.670	C8	C2	H10	110.174
C8	C4	H13	110.763	C8	C4	H14	110.670
H11	C3	H12	106.594	H13	C4	H14	106.594
H15	C5	H16	106.594	H17	C6	H18	106.594
H19	C7	H20	106.594	H21	C8	H22	106.594

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.147
2	C	-0.147
3	C	-0.308
4	C	-0.308
5	C	-0.308
6	C	-0.308
7	C	-0.308
8	C	-0.308
9	H	0.145
10	H	0.145
11	H	0.155
12	H	0.153
13	H	0.155
14	H	0.153
15	H	0.155
16	H	0.153
17	H	0.155
18	H	0.153
19	H	0.155
20	H	0.153
21	H	0.155
22	H	0.153

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	-50.890	0.000	0.000
y	0.000	-50.890	0.000
z	0.000	0.000	-50.995

Traceless
	x	y	z
x	0.053	0.000	0.000
y	0.000	0.053	0.000
z	0.000	0.000	-0.105

Polar
3z²-r²	-0.210
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	11.360	0.000	-0.000
y	0.000	11.361	0.000
z	-0.000	0.000	11.299

<r²> (average value of r²) Å²

<r²>	229.485
(<r²>)^1/2	15.149

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-313.131097
Energy at 298.15K	-313.148485
HF Energy	-313.131097
Nuclear repulsion energy	415.218250

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	2970	0.00
2	A₁	3095	2955	0.00
3	A₁	3071	2932	0.00
4	A₁	1533	1464	0.00
5	A₁	1373	1311	0.00
6	A₁	1269	1211	0.00
7	A₁	1052	1005	0.00
8	A₁	933	891	0.00
9	A₁	811	774	0.00
10	A₁	618	590	0.00
11	A₁	133	127	0.00
12	A₂	3123	2982	17.48
13	A₂	3094	2954	126.53
14	A₂	3062	2924	37.36
15	A₂	1499	1432	2.20
16	A₂	1381	1319	0.39
17	A₂	1141	1089	0.08
18	A₂	1008	962	0.62
19	A₂	827	789	0.44
20	A₂	764	729	0.14
21	E	3128	2986	78.48
21	E	3128	2986	78.44
22	E	3107	2967	19.12
22	E	3107	2967	19.14
23	E	3073	2934	69.70
23	E	3073	2934	69.66
24	E	3065	2926	5.96
24	E	3065	2926	5.95
25	E	1510	1442	8.12
25	E	1510	1442	8.11
26	E	1492	1425	0.01
26	E	1492	1425	0.01
27	E	1390	1327	0.02
27	E	1390	1327	0.02
28	E	1370	1308	0.13
28	E	1370	1308	0.14
29	E	1336	1275	0.00
29	E	1336	1275	0.00
30	E	1315	1255	1.95
30	E	1315	1255	1.95
31	E	1264	1207	0.54
31	E	1264	1207	0.54
32	E	1155	1103	0.03
32	E	1155	1103	0.03
33	E	1122	1071	0.30
33	E	1122	1071	0.30
34	E	1094	1044	0.13
34	E	1094	1044	0.13
35	E	984	939	0.05
35	E	984	939	0.05
36	E	900	859	1.09
36	E	900	859	1.09
37	E	832	795	1.09
37	E	832	795	1.09
38	E	497	474	0.06
38	E	496	474	0.06
39	E	361	345	0.05
39	E	361	345	0.05
40	E	273	261	0.01
40	E	273	261	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45714.4 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 43648.1 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 B1B95/6-31G**

A	B	C
0.08236	0.07989	0.07989

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

Geometric Data calculated at B1B95/6-31G**

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	-0.106	1.431	0.765
C4	1.292	-0.623	0.765
C5	-1.186	-0.807	0.765
C6	0.106	1.431	-0.765
C7	-1.292	-0.623	-0.765
C8	1.186	-0.807	-0.765
H9	0.000	0.000	2.395
H10	0.000	0.000	-2.395
H11	0.734	2.030	1.170
H12	-1.042	1.929	1.201
H13	1.391	-1.651	1.170
H14	2.191	-0.062	1.201
H15	-2.125	-0.379	1.170
H16	-1.149	-1.867	1.201
H17	-0.734	2.030	-1.170
H18	1.042	1.929	-1.201
H19	-1.391	-1.651	-1.170
H20	-2.191	-0.062	-1.201
H21	2.125	-0.379	-1.170
H22	1.149	-1.867	-1.201

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		2.5740	1.5267	1.5267	1.5267	2.5033	2.5033	2.5033	1.1077	3.6817	2.1619	2.1940	2.1619	2.1940	2.1619	2.1940	3.2706	3.3160	3.2706	3.3160	3.2706	3.3160
C2	2.5740		2.5033	2.5033	2.5033	1.5267	1.5267	1.5267	3.6817	1.1077	3.2706	3.3160	3.2706	3.3160	3.2706	3.3160	2.1619	2.1940	2.1619	2.1940	2.1619	2.1940
C3	1.5267	2.5033		2.4846	2.4846	1.5437	2.8216	3.0026	2.1715	3.4696	1.1091	1.1466	3.4498	2.7744	2.7415	3.4860	2.1203	2.3303	3.8584	3.2307	3.4638	4.0390
C4	1.5267	2.5033	2.4846		2.4846	2.8216	3.0026	1.5437	2.1715	3.4696	2.7415	3.4860	1.1091	1.1466	3.4498	2.7744	3.8584	3.2307	3.4638	4.0390	2.1203	2.3303
C5	1.5267	2.5033	2.4846	2.4846		3.0026	1.5437	2.8216	2.1715	3.4696	3.4498	2.7744	2.7415	3.4860	1.1091	1.1466	3.4638	4.0390	2.1203	2.3303	3.8584	3.2307
C6	2.5033	1.5267	1.5437	2.8216	3.0026		2.4846	2.4846	3.4696	2.1715	2.1203	2.3303	3.8584	3.2307	3.4638	4.0390	1.1091	1.1466	3.4498	2.7744	2.7415	3.4860
C7	2.5033	1.5267	2.8216	3.0026	1.5437	2.4846		2.4846	3.4696	2.1715	3.8584	3.2307	3.4638	4.0390	2.1203	2.3303	2.7415	3.4860	1.1091	1.1466	3.4498	2.7744
C8	2.5033	1.5267	3.0026	1.5437	2.8216	2.4846	2.4846		3.4696	2.1715	3.4638	4.0390	2.1203	2.3303	3.8584	3.2307	3.4498	2.7744	2.7415	3.4860	1.1091	1.1466
H9	1.1077	3.6817	2.1715	2.1715	2.1715	3.4696	3.4696	3.4696		4.7894	2.4820	2.4963	2.4820	2.4963	2.4820	2.4963	4.1674	4.2113	4.1674	4.2113	4.1674	4.2113
H10	3.6817	1.1077	3.4696	3.4696	3.4696	2.1715	2.1715	2.1715	4.7894		4.1674	4.2113	4.1674	4.2113	4.1674	4.2113	2.4820	2.4963	2.4820	2.4963	2.4820	2.4963
H11	2.1619	3.2706	1.1091	2.7415	3.4498	2.1203	3.8584	3.4638	2.4820	4.1674		1.7794	3.7391	2.5497	3.7391	4.3284	2.7623	2.3930	4.8518	4.3076	3.6355	4.5805
H12	2.1940	3.3160	1.1466	3.4860	2.7744	2.3303	3.2307	4.0390	2.4963	4.2113	1.7794		4.3284	3.7972	2.5497	3.7972	2.3930	3.1803	4.3076	3.3243	4.5805	4.9979
H13	2.1619	3.2706	3.4498	1.1091	2.7415	3.8584	3.4638	2.1203	2.4820	4.1674	3.7391	4.3284		1.7795	3.7391	2.5497	4.8518	4.3076	3.6355	4.5805	2.7623	2.3930
H14	2.1940	3.3160	2.7744	1.1466	3.4860	3.2307	4.0390	2.3303	2.4963	4.2113	2.5497	3.7972	1.7795		4.3284	3.7972	4.3076	3.3243	4.5805	4.9979	2.3930	3.1803
H15	2.1619	3.2706	2.7415	3.4498	1.1091	3.4638	2.1203	3.8584	2.4820	4.1674	3.7391	2.5497	3.7391	4.3284		1.7794	3.6355	4.5805	2.7623	2.3930	4.8518	4.3076
H16	2.1940	3.3160	3.4860	2.7744	1.1466	4.0390	2.3303	3.2307	2.4963	4.2113	4.3284	3.7972	2.5497	3.7972	1.7794		4.5805	4.9979	2.3930	3.1803	4.3076	3.3243
H17	3.2706	2.1619	2.1203	3.8584	3.4638	1.1091	2.7415	3.4498	4.1674	2.4820	2.7623	2.3930	4.8518	4.3076	3.6355	4.5805		1.7794	3.7391	2.5497	3.7391	4.3284
H18	3.3160	2.1940	2.3303	3.2307	4.0390	1.1466	3.4860	2.7744	4.2113	2.4963	2.3930	3.1803	4.3076	3.3243	4.5805	4.9979	1.7794		4.3284	3.7972	2.5497	3.7972
H19	3.2706	2.1619	3.8584	3.4638	2.1203	3.4498	1.1091	2.7415	4.1674	2.4820	4.8518	4.3076	3.6355	4.5805	2.7623	2.3930	3.7391	4.3284		1.7795	3.7391	2.5497
H20	3.3160	2.1940	3.2307	4.0390	2.3303	2.7744	1.1466	3.4860	4.2113	2.4963	4.3076	3.3243	4.5805	4.9979	2.3930	3.1803	2.5497	3.7972	1.7795		4.3284	3.7972
H21	3.2706	2.1619	3.4638	2.1203	3.8584	2.7415	3.4498	1.1091	4.1674	2.4820	3.6355	4.5805	2.7623	2.3930	4.8518	4.3076	3.7391	2.5497	3.7391	4.3284		1.7794
H22	3.3160	2.1940	4.0390	2.3303	3.2307	3.4860	2.7744	1.1466	4.2113	2.4963	4.5805	4.9979	2.3930	3.1803	4.3076	3.3243	4.3284	3.7972	2.5497	3.7972	1.7794

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	109.230	C1	C3	H11	109.188
C1	C3	H12	109.496	C1	C4	C8	109.230
C1	C4	H13	109.188	C1	C4	H14	109.496
C1	C5	C7	109.230	C1	C5	H15	109.188
C1	C5	H17	69.917	C2	C6	C3	109.230
C2	C6	H17	109.188	C2	C6	H18	109.496
C2	C7	C5	109.230	C2	C7	H19	109.188
C2	C7	H20	109.496	C2	C8	C4	109.230
C2	C8	H21	109.188	C2	C8	H22	109.496
C3	C1	C4	108.924	C3	C1	C5	108.924
C3	C1	H9	110.013	C3	C6	H17	104.933
C3	C6	H18	119.306	C4	C1	C5	108.924
C4	C1	H9	110.013	C4	C8	H21	104.933
C4	C8	H22	119.306	C5	C1	H9	110.013
C5	C7	H19	104.933	C5	C7	H20	119.306
C6	C2	C7	108.924	C6	C2	C8	108.924
C6	C2	H10	110.013	C6	C3	H11	104.933
C6	C3	H12	119.306	C7	C2	C8	108.924
C7	C2	H10	110.013	C7	C5	H15	104.933
C7	C5	H16	119.306	C8	C2	H10	110.013
C8	C4	H13	104.933	C8	C4	H14	119.306
H11	C3	H12	104.150	H13	C4	H14	104.150
H15	C5	H16	104.150	H17	C6	H18	104.150
H19	C7	H20	104.150	H21	C8	H22	104.150

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.130
2	C	-0.130
3	C	-0.218
4	C	-0.218
5	C	-0.218
6	C	-0.218
7	C	-0.218
8	C	-0.218
9	H	0.105
10	H	0.105
11	H	0.114
12	H	0.112
13	H	0.114
14	H	0.112
15	H	0.114
16	H	0.112
17	H	0.114
18	H	0.112
19	H	0.114
20	H	0.112
21	H	0.114
22	H	0.112

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	-50.888	0.000	0.000
y	0.000	-50.888	0.000
z	0.000	0.000	-50.980

Traceless
	x	y	z
x	0.046	0.000	0.000
y	0.000	0.046	0.000
z	0.000	0.000	-0.092

Polar
3z²-r²	-0.184
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	11.485	0.000	-0.000
y	0.000	11.486	0.000
z	-0.000	0.000	11.433

<r²> (average value of r²) Å²

<r²>	229.394
(<r²>)^1/2	15.146

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

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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