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 B3LYP/6-31G

	hartrees
Energy at 0K	-313.212668
Energy at 298.15K	-313.230114
HF Energy	-313.212668
Nuclear repulsion energy	409.857981

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3068	2952	0.00
2	A₁	3062	2945	0.00
3	A₁	3036	2921	0.00
4	A₁	1567	1508	0.00
5	A₁	1377	1325	0.00
6	A₁	1287	1238	0.00
7	A₁	1049	1009	0.00
8	A₁	958	922	0.00
9	A₁	796	766	0.00
10	A₁	649	624	0.00
11	A₁	72	69	0.00
12	A₂	3084	2967	0.90
13	A₂	3055	2939	204.37
14	A₂	3027	2912	21.89
15	A₂	1547	1488	2.18
16	A₂	1407	1354	0.46
17	A₂	1165	1120	0.00
18	A₂	1012	973	0.84
19	A₂	821	789	0.00
20	A₂	802	772	0.61
21	E	3093	2976	110.75
21	E	3093	2976	110.71
22	E	3066	2950	1.39
22	E	3066	2950	1.39
23	E	3044	2928	91.30
23	E	3044	2928	91.34
24	E	3030	2915	0.30
24	E	3030	2915	0.30
25	E	1547	1489	8.60
25	E	1547	1489	8.61
26	E	1533	1475	0.02
26	E	1533	1475	0.02
27	E	1419	1365	0.04
27	E	1419	1365	0.04
28	E	1388	1335	0.00
28	E	1388	1335	0.00
29	E	1362	1310	0.01
29	E	1362	1310	0.01
30	E	1314	1264	3.95
30	E	1314	1264	3.95
31	E	1282	1233	0.02
31	E	1282	1233	0.02
32	E	1198	1153	0.11
32	E	1198	1153	0.11
33	E	1147	1103	0.01
33	E	1147	1103	0.01
34	E	1072	1032	0.00
34	E	1072	1032	0.00
35	E	981	943	0.00
35	E	981	943	0.00
36	E	885	851	2.45
36	E	885	851	2.45
37	E	844	812	0.57
37	E	844	812	0.57
38	E	521	501	0.00
38	E	521	501	0.00
39	E	382	367	0.02
39	E	382	367	0.02
40	E	283	272	0.00
40	E	283	272	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45810.6 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 44069.8 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 B3LYP/6-31G

A	B	C
0.08024	0.07736	0.07736

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

Geometric Data calculated at B3LYP/6-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.303
C2	0.000	0.000	-1.303
C3	-0.022	1.458	0.781
C4	1.273	-0.710	0.781
C5	-1.251	-0.748	0.781
C6	0.022	1.458	-0.781
C7	-1.273	-0.710	-0.781
C8	1.251	-0.748	-0.781
H9	0.000	0.000	2.401
H10	0.000	0.000	-2.401
H11	0.832	2.010	1.194
H12	-0.928	1.962	1.143
H13	1.325	-1.725	1.194
H14	2.163	-0.177	1.143
H15	-2.157	-0.285	1.194
H16	-1.235	-1.784	1.143
H17	-0.832	2.010	-1.194
H18	0.928	1.962	-1.143
H19	-1.325	-1.725	-1.194
H20	-2.163	-0.177	-1.143
H21	2.157	-0.285	-1.194
H22	1.235	-1.784	-1.143

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		2.6062	1.5483	1.5483	1.5483	2.5436	2.5436	2.5436	1.0978	3.7040	2.1782	2.1758	2.1782	2.1758	2.1782	2.1758	3.3116	3.2702	3.3116	3.2702	3.3116	3.2702
C2	2.6062		2.5436	2.5436	2.5436	1.5483	1.5483	1.5483	3.7040	1.0978	3.3116	3.2702	3.3116	3.2702	3.3116	3.2702	2.1782	2.1758	2.1782	2.1758	2.1782	2.1758
C3	1.5483	2.5436		2.5248	2.5248	1.5634	2.9503	2.9879	2.1789	3.5003	1.0976	1.0978	3.4808	2.7527	2.7860	3.4801	2.2051	2.2049	3.9661	3.3106	3.4182	3.9742
C4	1.5483	2.5436	2.5248		2.5248	2.9503	2.9879	1.5634	2.1789	3.5003	2.7860	3.4801	1.0976	1.0978	3.4808	2.7527	3.9661	3.3106	3.4182	3.9742	2.2051	2.2049
C5	1.5483	2.5436	2.5248	2.5248		2.9879	1.5634	2.9503	2.1789	3.5003	3.4808	2.7527	2.7860	3.4801	1.0976	1.0978	3.4182	3.9742	2.2051	2.2049	3.9661	3.3106
C6	2.5436	1.5483	1.5634	2.9503	2.9879		2.5248	2.5248	3.5003	2.1789	2.2051	2.2049	3.9661	3.3106	3.4182	3.9742	1.0976	1.0978	3.4808	2.7527	2.7860	3.4801
C7	2.5436	1.5483	2.9503	2.9879	1.5634	2.5248		2.5248	3.5003	2.1789	3.9661	3.3106	3.4182	3.9742	2.2051	2.2049	2.7860	3.4801	1.0976	1.0978	3.4808	2.7527
C8	2.5436	1.5483	2.9879	1.5634	2.9503	2.5248	2.5248		3.5003	2.1789	3.4182	3.9742	2.2051	2.2049	3.9661	3.3106	3.4808	2.7527	2.7860	3.4801	1.0976	1.0978
H9	1.0978	3.7040	2.1789	2.1789	2.1789	3.5003	3.5003	3.5003		4.8018	2.4879	2.5079	2.4879	2.5079	2.4879	2.5079	4.2017	4.1559	4.2017	4.1559	4.2017	4.1559
H10	3.7040	1.0978	3.5003	3.5003	3.5003	2.1789	2.1789	2.1789	4.8018		4.2017	4.1559	4.2017	4.1559	4.2017	4.1559	2.4879	2.5079	2.4879	2.5079	2.4879	2.5079
H11	2.1782	3.3116	1.0976	2.7860	3.4808	2.2051	3.9661	3.4182	2.4879	4.2017		1.7610	3.7679	2.5609	3.7679	4.3210	2.9101	2.3398	4.9301	4.3835	3.5667	4.4746
H12	2.1758	3.2702	1.0978	3.4801	2.7527	2.2049	3.3106	3.9742	2.5079	4.1559	1.7610		4.3210	3.7584	2.5609	3.7584	2.3398	2.9450	4.3835	3.3661	4.4746	4.8927
H13	2.1782	3.3116	3.4808	1.0976	2.7860	3.9661	3.4182	2.2051	2.4879	4.2017	3.7679	4.3210		1.7610	3.7679	2.5609	4.9301	4.3835	3.5667	4.4746	2.9101	2.3398
H14	2.1758	3.2702	2.7527	1.0978	3.4801	3.3106	3.9742	2.2049	2.5079	4.1559	2.5609	3.7584	1.7610		4.3210	3.7584	4.3835	3.3661	4.4746	4.8927	2.3398	2.9450
H15	2.1782	3.3116	2.7860	3.4808	1.0976	3.4182	2.2051	3.9661	2.4879	4.2017	3.7679	2.5609	3.7679	4.3210		1.7610	3.5667	4.4746	2.9101	2.3398	4.9301	4.3835
H16	2.1758	3.2702	3.4801	2.7527	1.0978	3.9742	2.2049	3.3106	2.5079	4.1559	4.3210	3.7584	2.5609	3.7584	1.7610		4.4746	4.8927	2.3398	2.9450	4.3835	3.3661
H17	3.3116	2.1782	2.2051	3.9661	3.4182	1.0976	2.7860	3.4808	4.2017	2.4879	2.9101	2.3398	4.9301	4.3835	3.5667	4.4746		1.7610	3.7679	2.5609	3.7679	4.3210
H18	3.2702	2.1758	2.2049	3.3106	3.9742	1.0978	3.4801	2.7527	4.1559	2.5079	2.3398	2.9450	4.3835	3.3661	4.4746	4.8927	1.7610		4.3210	3.7584	2.5609	3.7584
H19	3.3116	2.1782	3.9661	3.4182	2.2051	3.4808	1.0976	2.7860	4.2017	2.4879	4.9301	4.3835	3.5667	4.4746	2.9101	2.3398	3.7679	4.3210		1.7610	3.7679	2.5609
H20	3.2702	2.1758	3.3106	3.9742	2.2049	2.7527	1.0978	3.4801	4.1559	2.5079	4.3835	3.3661	4.4746	4.8927	2.3398	2.9450	2.5609	3.7584	1.7610		4.3210	3.7584
H21	3.3116	2.1782	3.4182	2.2051	3.9661	2.7860	3.4808	1.0976	4.2017	2.4879	3.5667	4.4746	2.9101	2.3398	4.9301	4.3835	3.7679	2.5609	3.7679	4.3210		1.7610
H22	3.2702	2.1758	3.9742	2.2049	3.3106	3.4801	2.7527	1.0978	4.1559	2.5079	4.4746	4.8927	2.3398	2.9450	4.3835	3.3661	4.3210	3.7584	2.5609	3.7584	1.7610

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	109.659	C1	C3	H11	109.643
C1	C3	H12	109.444	C1	C4	C8	109.659
C1	C4	H13	109.643	C1	C4	H14	109.444
C1	C5	C7	109.659	C1	C5	H15	109.643
C1	C5	H17	72.889	C2	C6	C3	109.659
C2	C6	H17	109.643	C2	C6	H18	109.444
C2	C7	C5	109.659	C2	C7	H19	109.643
C2	C7	H20	109.444	C2	C8	C4	109.659
C2	C8	H21	109.643	C2	C8	H22	109.444
C3	C1	C4	109.250	C3	C1	C5	109.250
C3	C1	H9	109.692	C3	C6	H17	110.704
C3	C6	H18	110.676	C4	C1	C5	109.250
C4	C1	H9	109.692	C4	C8	H21	110.704
C4	C8	H22	110.676	C5	C1	H9	109.692
C5	C7	H19	110.704	C5	C7	H20	110.676
C6	C2	C7	109.250	C6	C2	C8	109.250
C6	C2	H10	109.692	C6	C3	H11	110.704
C6	C3	H12	110.676	C7	C2	C8	109.250
C7	C2	H10	109.692	C7	C5	H15	110.704
C7	C5	H16	110.676	C8	C2	H10	109.692
C8	C4	H13	110.704	C8	C4	H14	110.676
H11	C3	H12	106.663	H13	C4	H14	106.663
H15	C5	H16	106.663	H17	C6	H18	106.663
H19	C7	H20	106.663	H21	C8	H22	106.663

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.105
2	C	-0.105
3	C	-0.243
4	C	-0.243
5	C	-0.243
6	C	-0.243
7	C	-0.243
8	C	-0.243
9	H	0.107
10	H	0.107
11	H	0.121
12	H	0.121
13	H	0.121
14	H	0.121
15	H	0.121
16	H	0.121
17	H	0.121
18	H	0.121
19	H	0.121
20	H	0.121
21	H	0.121
22	H	0.121

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	-51.623	0.000	0.000
y	0.000	-51.623	0.000
z	0.000	0.000	-51.801

Traceless
	x	y	z
x	0.089	0.000	0.000
y	0.000	0.089	0.000
z	0.000	0.000	-0.178

Polar
3z²-r²	-0.357
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	11.350	0.000	0.000
y	0.000	11.351	0.000
z	0.000	0.000	11.332

<r²> (average value of r²) Å²

<r²>	235.704
(<r²>)^1/2	15.353

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-313.212668
Energy at 298.15K	-313.230113
HF Energy	-313.212668
Nuclear repulsion energy	409.867772

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3069	2952	0.00
2	A₁	3062	2945	0.00
3	A₁	3036	2921	0.00
4	A₁	1567	1508	0.00
5	A₁	1377	1325	0.00
6	A₁	1287	1238	0.00
7	A₁	1049	1009	0.00
8	A₁	958	922	0.00
9	A₁	796	766	0.00
10	A₁	649	624	0.00
11	A₁	71	69	0.00
12	A₂	3084	2967	0.91
13	A₂	3055	2939	203.65
14	A₂	3027	2912	22.60
15	A₂	1546	1488	2.19
16	A₂	1407	1354	0.46
17	A₂	1165	1120	0.00
18	A₂	1012	973	0.85
19	A₂	821	789	0.00
20	A₂	802	772	0.61
21	E	3093	2976	110.77
21	E	3093	2976	110.73
22	E	3066	2950	1.40
22	E	3066	2950	1.40
23	E	3044	2928	91.28
23	E	3044	2928	91.32
24	E	3030	2915	0.31
24	E	3030	2915	0.31
25	E	1547	1489	8.60
25	E	1547	1489	8.61
26	E	1533	1475	0.02
26	E	1533	1475	0.02
27	E	1419	1365	0.04
27	E	1419	1365	0.04
28	E	1388	1335	0.00
28	E	1388	1335	0.00
29	E	1362	1310	0.01
29	E	1362	1310	0.01
30	E	1314	1264	3.95
30	E	1314	1264	3.95
31	E	1282	1233	0.02
31	E	1282	1233	0.02
32	E	1198	1153	0.11
32	E	1198	1153	0.11
33	E	1147	1104	0.01
33	E	1147	1104	0.01
34	E	1072	1032	0.00
34	E	1072	1032	0.00
35	E	981	943	0.00
35	E	981	943	0.00
36	E	884	851	2.45
36	E	884	851	2.44
37	E	845	812	0.57
37	E	844	812	0.57
38	E	521	501	0.00
38	E	521	501	0.00
39	E	382	367	0.02
39	E	382	367	0.02
40	E	283	272	0.00
40	E	283	272	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45811.0 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 44070.2 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 B3LYP/6-31G

A	B	C
0.08025	0.07737	0.07737

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

Geometric Data calculated at B3LYP/6-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.296
C2	0.000	0.000	-1.296
C3	-0.104	1.440	0.770
C4	1.299	-0.630	0.770
C5	-1.195	-0.810	0.770
C6	0.104	1.440	-0.770
C7	-1.299	-0.630	-0.770
C8	1.195	-0.810	-0.770
H9	0.000	0.000	2.406
H10	0.000	0.000	-2.406
H11	0.738	2.042	1.177
H12	-1.042	1.940	1.207
H13	1.399	-1.660	1.177
H14	2.201	-0.068	1.207
H15	-2.137	-0.382	1.177
H16	-1.159	-1.873	1.207
H17	-0.738	2.042	-1.177
H18	1.042	1.940	-1.207
H19	-1.399	-1.660	-1.177
H20	-2.201	-0.068	-1.207
H21	2.137	-0.382	-1.177
H22	1.159	-1.873	-1.207

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		2.5913	1.5368	1.5368	1.5368	2.5201	2.5201	2.5201	1.1099	3.7012	2.1742	2.2042	2.1742	2.2042	2.1742	2.2042	3.2902	3.3339	3.2902	3.3339	3.2902	3.3339
C2	2.5913		2.5201	2.5201	2.5201	1.5368	1.5368	1.5368	3.7012	1.1099	3.2902	3.3339	3.2902	3.3339	3.2902	3.3339	2.1742	2.2042	2.1742	2.2042	2.1742	2.2042
C3	1.5368	2.5201		2.5011	2.5011	1.5535	2.8432	3.0206	2.1820	3.4882	1.1119	1.1493	3.4694	2.7895	2.7601	3.5042	2.1335	2.3393	3.8828	3.2528	3.4831	4.0595
C4	1.5368	2.5201	2.5011		2.5011	2.8432	3.0206	1.5535	2.1820	3.4882	2.7601	3.5042	1.1119	1.1493	3.4694	2.7895	3.8828	3.2528	3.4831	4.0595	2.1335	2.3393
C5	1.5368	2.5201	2.5011	2.5011		3.0206	1.5535	2.8432	2.1820	3.4882	3.4694	2.7895	2.7601	3.5042	1.1119	1.1493	3.4831	4.0595	2.1335	2.3393	3.8828	3.2528
C6	2.5201	1.5368	1.5535	2.8432	3.0206		2.5011	2.5011	3.4882	2.1820	2.1335	2.3393	3.8828	3.2528	3.4831	4.0595	1.1119	1.1493	3.4694	2.7895	2.7601	3.5042
C7	2.5201	1.5368	2.8432	3.0206	1.5535	2.5011		2.5011	3.4882	2.1820	3.8828	3.2528	3.4831	4.0595	2.1335	2.3393	2.7601	3.5042	1.1119	1.1493	3.4694	2.7895
C8	2.5201	1.5368	3.0206	1.5535	2.8432	2.5011	2.5011		3.4882	2.1820	3.4831	4.0595	2.1335	2.3393	3.8828	3.2528	3.4694	2.7895	2.7601	3.5042	1.1119	1.1493
H9	1.1099	3.7012	2.1820	2.1820	2.1820	3.4882	3.4882	3.4882		4.8111	2.4946	2.5073	2.4946	2.5073	2.4946	2.5073	4.1888	4.2312	4.1888	4.2312	4.1888	4.2312
H10	3.7012	1.1099	3.4882	3.4882	3.4882	2.1820	2.1820	2.1820	4.8111		4.1888	4.2312	4.1888	4.2312	4.1888	4.2312	2.4946	2.5073	2.4946	2.5073	2.4946	2.5073
H11	2.1742	3.2902	1.1119	2.7601	3.4694	2.1335	3.8828	3.4831	2.4946	4.1888		1.7829	3.7602	2.5677	3.7602	4.3499	2.7778	2.4054	4.8793	4.3327	3.6566	4.6024
H12	2.2042	3.3339	1.1493	3.5042	2.7895	2.3393	3.2528	4.0595	2.5073	4.2312	1.7829		4.3499	3.8147	2.5677	3.8147	2.4054	3.1894	4.3327	3.3476	4.6024	5.0214
H13	2.1742	3.2902	3.4694	1.1119	2.7601	3.8828	3.4831	2.1335	2.4946	4.1888	3.7602	4.3499		1.7829	3.7602	2.5677	4.8793	4.3327	3.6566	4.6024	2.7778	2.4054
H14	2.2042	3.3339	2.7895	1.1493	3.5042	3.2528	4.0595	2.3393	2.5073	4.2312	2.5677	3.8147	1.7829		4.3499	3.8147	4.3327	3.3476	4.6024	5.0214	2.4054	3.1894
H15	2.1742	3.2902	2.7601	3.4694	1.1119	3.4831	2.1335	3.8828	2.4946	4.1888	3.7602	2.5677	3.7602	4.3499		1.7829	3.6566	4.6024	2.7778	2.4054	4.8793	4.3327
H16	2.2042	3.3339	3.5042	2.7895	1.1493	4.0595	2.3393	3.2528	2.5073	4.2312	4.3499	3.8147	2.5677	3.8147	1.7829		4.6024	5.0214	2.4054	3.1894	4.3327	3.3476
H17	3.2902	2.1742	2.1335	3.8828	3.4831	1.1119	2.7601	3.4694	4.1888	2.4946	2.7778	2.4054	4.8793	4.3327	3.6566	4.6024		1.7829	3.7602	2.5677	3.7602	4.3499
H18	3.3339	2.2042	2.3393	3.2528	4.0595	1.1493	3.5042	2.7895	4.2312	2.5073	2.4054	3.1894	4.3327	3.3476	4.6024	5.0214	1.7829		4.3499	3.8147	2.5677	3.8147
H19	3.2902	2.1742	3.8828	3.4831	2.1335	3.4694	1.1119	2.7601	4.1888	2.4946	4.8793	4.3327	3.6566	4.6024	2.7778	2.4054	3.7602	4.3499		1.7829	3.7602	2.5677
H20	3.3339	2.2042	3.2528	4.0595	2.3393	2.7895	1.1493	3.5042	4.2312	2.5073	4.3327	3.3476	4.6024	5.0214	2.4054	3.1894	2.5677	3.8147	1.7829		4.3499	3.8147
H21	3.2902	2.1742	3.4831	2.1335	3.8828	2.7601	3.4694	1.1119	4.1888	2.4946	3.6566	4.6024	2.7778	2.4054	4.8793	4.3327	3.7602	2.5677	3.7602	4.3499		1.7829
H22	3.3339	2.2042	4.0595	2.3393	3.2528	3.5042	2.7895	1.1493	4.2312	2.5073	4.6024	5.0214	2.4054	3.1894	4.3327	3.3476	4.3499	3.8147	2.5677	3.8147	1.7829

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	109.270	C1	C3	H11	109.288
C1	C3	H12	109.444	C1	C4	C8	109.270
C1	C4	H13	109.288	C1	C4	H14	109.444
C1	C5	C7	109.270	C1	C5	H15	109.288
C1	C5	H17	69.961	C2	C6	C3	109.270
C2	C6	H17	109.288	C2	C6	H18	109.444
C2	C7	C5	109.270	C2	C7	H19	109.288
C2	C7	H20	109.444	C2	C8	C4	109.270
C2	C8	H21	109.288	C2	C8	H22	109.444
C3	C1	C4	108.926	C3	C1	C5	108.926
C3	C1	H9	110.011	C3	C6	H17	105.136
C3	C6	H18	119.122	C4	C1	C5	108.926
C4	C1	H9	110.011	C4	C8	H21	105.136
C4	C8	H22	119.122	C5	C1	H9	110.011
C5	C7	H19	105.136	C5	C7	H20	119.122
C6	C2	C7	108.926	C6	C2	C8	108.926
C6	C2	H10	110.011	C6	C3	H11	105.136
C6	C3	H12	119.122	C7	C2	C8	108.926
C7	C2	H10	110.011	C7	C5	H15	105.136
C7	C5	H16	119.122	C8	C2	H10	110.011
C8	C4	H13	105.136	C8	C4	H14	119.122
H11	C3	H12	104.075	H13	C4	H14	104.075
H15	C5	H16	104.075	H17	C6	H18	104.075
H19	C7	H20	104.075	H21	C8	H22	104.075

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.105
2	C	-0.105
3	C	-0.243
4	C	-0.243
5	C	-0.243
6	C	-0.243
7	C	-0.243
8	C	-0.243
9	H	0.107
10	H	0.107
11	H	0.121
12	H	0.121
13	H	0.121
14	H	0.121
15	H	0.121
16	H	0.121
17	H	0.121
18	H	0.121
19	H	0.121
20	H	0.121
21	H	0.121
22	H	0.121

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	-51.623	0.000	0.000
y	0.000	-51.623	0.000
z	0.000	0.000	-51.801

Traceless
	x	y	z
x	0.089	0.000	0.000
y	0.000	0.089	0.000
z	0.000	0.000	-0.178

Polar
3z²-r²	-0.355
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	11.350	0.000	0.000
y	0.000	11.350	0.000
z	0.000	0.000	11.331

<r²> (average value of r²) Å²

<r²>	235.694
(<r²>)^1/2	15.352

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

using model chemistry: B3LYP/6-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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

using model chemistry: B3LYP/6-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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