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/3-21G

	hartrees
Energy at 0K	-311.602767
Energy at 298.15K	-311.620215
HF Energy	-311.602767
Nuclear repulsion energy	409.990817

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	2971	0.00
2	A₁	3072	2965	0.00
3	A₁	3049	2942	0.00
4	A₁	1580	1525	0.00
5	A₁	1372	1324	0.00
6	A₁	1304	1259	0.00
7	A₁	1033	997	0.00
8	A₁	956	922	0.00
9	A₁	785	758	0.00
10	A₁	635	612	0.00
11	A₁	74	72	0.00
12	A₂	3096	2988	1.08
13	A₂	3067	2960	149.30
14	A₂	3041	2935	17.24
15	A₂	1557	1502	3.66
16	A₂	1408	1359	0.10
17	A₂	1194	1152	0.00
18	A₂	1006	970	1.42
19	A₂	815	787	0.02
20	A₂	796	768	1.20
21	E	3104	2995	78.93
21	E	3104	2995	78.90
22	E	3077	2969	1.90
22	E	3077	2969	1.90
23	E	3057	2950	68.39
23	E	3057	2950	68.37
24	E	3044	2937	0.44
24	E	3044	2937	0.44
25	E	1559	1504	10.03
25	E	1559	1504	10.04
26	E	1543	1489	0.06
26	E	1543	1489	0.06
27	E	1422	1372	0.14
27	E	1422	1372	0.14
28	E	1392	1343	0.00
28	E	1392	1343	0.00
29	E	1367	1319	0.04
29	E	1367	1319	0.04
30	E	1325	1278	5.02
30	E	1325	1278	5.02
31	E	1289	1243	0.02
31	E	1289	1243	0.02
32	E	1204	1161	0.17
32	E	1204	1161	0.17
33	E	1143	1102	0.03
33	E	1143	1102	0.03
34	E	1063	1026	0.04
34	E	1063	1026	0.04
35	E	977	943	0.00
35	E	977	943	0.00
36	E	872	841	3.09
36	E	872	841	3.09
37	E	839	810	0.64
37	E	839	810	0.64
38	E	520	501	0.01
38	E	520	501	0.01
39	E	379	366	0.00
39	E	379	366	0.00
40	E	285	275	0.00
40	E	285	275	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45919.3 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 44307.5 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 B3LYP/3-21G

A	B	C
0.08040	0.07737	0.07737

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

Geometric Data calculated at B3LYP/3-21G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.305
C2	0.000	0.000	-1.305
C3	-0.033	1.457	0.783
C4	1.278	-0.700	0.783
C5	-1.245	-0.756	0.783
C6	0.033	1.457	-0.783
C7	-1.278	-0.700	-0.783
C8	1.245	-0.756	-0.783
H9	0.000	0.000	2.402
H10	0.000	0.000	-2.402
H11	0.814	2.014	1.202
H12	-0.953	1.944	1.128
H13	1.337	-1.712	1.202
H14	2.159	-0.147	1.128
H15	-2.151	-0.302	1.202
H16	-1.207	-1.797	1.128
H17	-0.814	2.014	-1.202
H18	0.953	1.944	-1.128
H19	-1.337	-1.712	-1.202
H20	-2.159	-0.147	-1.128
H21	2.151	-0.302	-1.202
H22	1.207	-1.797	-1.128

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		2.6095	1.5475	1.5475	1.5475	2.5458	2.5458	2.5458	1.0968	3.7063	2.1745	2.1716	2.1745	2.1716	2.1745	2.1716	3.3166	3.2563	3.3166	3.2563	3.3166	3.2563
C2	2.6095		2.5458	2.5458	2.5458	1.5475	1.5475	1.5475	3.7063	1.0968	3.3166	3.2563	3.3166	3.2563	3.3166	3.2563	2.1745	2.1716	2.1745	2.1716	2.1745	2.1716
C3	1.5475	2.5458		2.5234	2.5234	1.5673	2.9416	2.9970	2.1777	3.5019	1.0963	1.0967	3.4768	2.7377	2.7850	3.4759	2.2044	2.2045	3.9595	3.2782	3.4351	3.9714
C4	1.5475	2.5458	2.5234		2.5234	2.9416	2.9970	1.5673	2.1777	3.5019	2.7850	3.4759	1.0963	1.0967	3.4768	2.7377	3.9595	3.2782	3.4351	3.9714	2.2044	2.2045
C5	1.5475	2.5458	2.5234	2.5234		2.9970	1.5673	2.9416	2.1777	3.5019	3.4768	2.7377	2.7850	3.4759	1.0963	1.0967	3.4351	3.9714	2.2044	2.2045	3.9595	3.2782
C6	2.5458	1.5475	1.5673	2.9416	2.9970		2.5234	2.5234	3.5019	2.1777	2.2044	2.2045	3.9595	3.2782	3.4351	3.9714	1.0963	1.0967	3.4768	2.7377	2.7850	3.4759
C7	2.5458	1.5475	2.9416	2.9970	1.5673	2.5234		2.5234	3.5019	2.1777	3.9595	3.2782	3.4351	3.9714	2.2044	2.2045	2.7850	3.4759	1.0963	1.0967	3.4768	2.7377
C8	2.5458	1.5475	2.9970	1.5673	2.9416	2.5234	2.5234		3.5019	2.1777	3.4351	3.9714	2.2044	2.2045	3.9595	3.2782	3.4768	2.7377	2.7850	3.4759	1.0963	1.0967
H9	1.0968	3.7063	2.1777	2.1777	2.1777	3.5019	3.5019	3.5019		4.8031	2.4814	2.5112	2.4814	2.5112	2.4814	2.5112	4.2072	4.1405	4.2072	4.1405	4.2072	4.1405
H10	3.7063	1.0968	3.5019	3.5019	3.5019	2.1777	2.1777	2.1777	4.8031		4.2072	4.1405	4.2072	4.1405	4.2072	4.1405	2.4814	2.5112	2.4814	2.5112	2.4814	2.5112
H11	2.1745	3.3166	1.0963	2.7850	3.4768	2.2044	3.9595	3.4351	2.4814	4.2072		1.7690	3.7621	2.5467	3.7621	4.3137	2.9024	2.3350	4.9276	4.3515	3.5958	4.4837
H12	2.1716	3.2563	1.0967	3.4759	2.7377	2.2045	3.2782	3.9714	2.5112	4.1405	1.7690		4.3137	3.7489	2.5467	3.7489	2.3350	2.9530	4.3515	3.3041	4.4837	4.8727
H13	2.1745	3.3166	3.4768	1.0963	2.7850	3.9595	3.4351	2.2044	2.4814	4.2072	3.7621	4.3137		1.7690	3.7621	2.5467	4.9276	4.3515	3.5958	4.4837	2.9024	2.3350
H14	2.1716	3.2563	2.7377	1.0967	3.4759	3.2782	3.9714	2.2045	2.5112	4.1405	2.5467	3.7489	1.7690		4.3137	3.7489	4.3515	3.3041	4.4837	4.8727	2.3350	2.9530
H15	2.1745	3.3166	2.7850	3.4768	1.0963	3.4351	2.2044	3.9595	2.4814	4.2072	3.7621	2.5467	3.7621	4.3137		1.7690	3.5958	4.4837	2.9024	2.3350	4.9276	4.3515
H16	2.1716	3.2563	3.4759	2.7377	1.0967	3.9714	2.2045	3.2782	2.5112	4.1405	4.3137	3.7489	2.5467	3.7489	1.7690		4.4837	4.8727	2.3350	2.9530	4.3515	3.3041
H17	3.3166	2.1745	2.2044	3.9595	3.4351	1.0963	2.7850	3.4768	4.2072	2.4814	2.9024	2.3350	4.9276	4.3515	3.5958	4.4837		1.7690	3.7621	2.5467	3.7621	4.3137
H18	3.2563	2.1716	2.2045	3.2782	3.9714	1.0967	3.4759	2.7377	4.1405	2.5112	2.3350	2.9530	4.3515	3.3041	4.4837	4.8727	1.7690		4.3137	3.7489	2.5467	3.7489
H19	3.3166	2.1745	3.9595	3.4351	2.2044	3.4768	1.0963	2.7850	4.2072	2.4814	4.9276	4.3515	3.5958	4.4837	2.9024	2.3350	3.7621	4.3137		1.7690	3.7621	2.5467
H20	3.2563	2.1716	3.2782	3.9714	2.2045	2.7377	1.0967	3.4759	4.1405	2.5112	4.3515	3.3041	4.4837	4.8727	2.3350	2.9530	2.5467	3.7489	1.7690		4.3137	3.7489
H21	3.3166	2.1745	3.4351	2.2044	3.9595	2.7850	3.4768	1.0963	4.2072	2.4814	3.5958	4.4837	2.9024	2.3350	4.9276	4.3515	3.7621	2.5467	3.7621	4.3137		1.7690
H22	3.2563	2.1716	3.9714	2.2045	3.2782	3.4759	2.7377	1.0967	4.1405	2.5112	4.4837	4.8727	2.3350	2.9530	4.3515	3.3041	4.3137	3.7489	2.5467	3.7489	1.7690

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	109.635	C1	C3	H11	109.480
C1	C3	H12	109.239	C1	C4	C8	109.635
C1	C4	H13	109.480	C1	C4	H14	109.239
C1	C5	C7	109.635	C1	C5	H15	109.480
C1	C5	H17	72.513	C2	C6	C3	109.635
C2	C6	H17	109.480	C2	C6	H18	109.239
C2	C7	C5	109.635	C2	C7	H19	109.480
C2	C7	H20	109.239	C2	C8	C4	109.635
C2	C8	H21	109.480	C2	C8	H22	109.239
C3	C1	C4	109.235	C3	C1	C5	109.235
C3	C1	H9	109.706	C3	C6	H17	110.458
C3	C6	H18	110.448	C4	C1	C5	109.235
C4	C1	H9	109.706	C4	C8	H21	110.458
C4	C8	H22	110.448	C5	C1	H9	109.706
C5	C7	H19	110.458	C5	C7	H20	110.448
C6	C2	C7	109.235	C6	C2	C8	109.235
C6	C2	H10	109.706	C6	C3	H11	110.458
C6	C3	H12	110.448	C7	C2	C8	109.235
C7	C2	H10	109.706	C7	C5	H15	110.458
C7	C5	H16	110.448	C8	C2	H10	109.706
C8	C4	H13	110.458	C8	C4	H14	110.448
H11	C3	H12	107.543	H13	C4	H14	107.543
H15	C5	H16	107.543	H17	C6	H18	107.543
H19	C7	H20	107.543	H21	C8	H22	107.543

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.252
2	C	-0.252
3	C	-0.342
4	C	-0.342
5	C	-0.342
6	C	-0.342
7	C	-0.342
8	C	-0.342
9	H	0.179
10	H	0.179
11	H	0.183
12	H	0.183
13	H	0.183
14	H	0.183
15	H	0.183
16	H	0.183
17	H	0.183
18	H	0.183
19	H	0.183
20	H	0.183
21	H	0.183
22	H	0.183

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	-51.595	0.000	0.000
y	0.000	-51.595	0.000
z	0.000	0.000	-51.664

Traceless
	x	y	z
x	0.035	0.000	0.000
y	0.000	0.035	0.000
z	0.000	0.000	-0.069

Polar
3z²-r²	-0.139
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	10.841	0.000	0.000
y	0.000	10.841	0.000
z	0.000	0.000	10.879

<r²> (average value of r²) Å²

<r²>	235.398
(<r²>)^1/2	15.343

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-311.602767
Energy at 298.15K	-311.620215
HF Energy	-311.602767
Nuclear repulsion energy	409.993127

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	2971	0.00
2	A₁	3072	2965	0.00
3	A₁	3049	2942	0.00
4	A₁	1580	1525	0.00
5	A₁	1372	1324	0.00
6	A₁	1304	1259	0.00
7	A₁	1033	997	0.00
8	A₁	956	922	0.00
9	A₁	785	758	0.00
10	A₁	635	612	0.00
11	A₁	74	72	0.00
12	A₂	3097	2988	1.04
13	A₂	3067	2960	149.41
14	A₂	3041	2935	17.15
15	A₂	1557	1502	3.66
16	A₂	1408	1359	0.10
17	A₂	1194	1152	0.00
18	A₂	1006	970	1.42
19	A₂	815	787	0.02
20	A₂	796	768	1.20
21	E	3104	2995	78.92
21	E	3104	2995	78.95
22	E	3077	2969	1.83
22	E	3077	2969	1.83
23	E	3057	2950	68.43
23	E	3057	2950	68.45
24	E	3044	2937	0.43
24	E	3044	2937	0.43
25	E	1559	1504	10.04
25	E	1559	1504	10.03
26	E	1543	1489	0.06
26	E	1543	1489	0.06
27	E	1422	1372	0.14
27	E	1422	1372	0.14
28	E	1392	1343	0.00
28	E	1392	1343	0.00
29	E	1367	1319	0.04
29	E	1367	1319	0.04
30	E	1325	1278	5.02
30	E	1325	1278	5.02
31	E	1289	1243	0.02
31	E	1289	1243	0.02
32	E	1204	1161	0.17
32	E	1204	1161	0.17
33	E	1143	1102	0.03
33	E	1143	1102	0.03
34	E	1063	1026	0.04
34	E	1063	1026	0.04
35	E	978	943	0.00
35	E	978	943	0.00
36	E	872	841	3.09
36	E	872	841	3.09
37	E	839	810	0.64
37	E	839	810	0.64
38	E	520	501	0.01
38	E	520	501	0.01
39	E	379	366	0.00
39	E	379	366	0.00
40	E	285	275	0.00
40	E	285	275	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45919.3 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 44307.6 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 B3LYP/3-21G

A	B	C
0.08040	0.07737	0.07737

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

Geometric Data calculated at B3LYP/3-21G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.297
C2	0.000	0.000	-1.297
C3	-0.105	1.439	0.770
C4	1.299	-0.628	0.770
C5	-1.193	-0.811	0.770
C6	0.105	1.439	-0.770
C7	-1.299	-0.628	-0.770
C8	1.193	-0.811	-0.770
H9	0.000	0.000	2.406
H10	0.000	0.000	-2.406
H11	0.738	2.038	1.178
H12	-1.044	1.938	1.206
H13	1.396	-1.658	1.178
H14	2.200	-0.064	1.206
H15	-2.133	-0.380	1.178
H16	-1.156	-1.873	1.206
H17	-0.738	2.038	-1.178
H18	1.044	1.938	-1.206
H19	-1.396	-1.658	-1.178
H20	-2.200	-0.064	-1.206
H21	2.133	-0.380	-1.178
H22	1.156	-1.873	-1.206

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		2.5930	1.5356	1.5356	1.5356	2.5204	2.5204	2.5204	1.1094	3.7024	2.1703	2.2031	2.1703	2.2031	2.1703	2.2031	3.2893	3.3332	3.2893	3.3332	3.2893	3.3332
C2	2.5930		2.5204	2.5204	2.5204	1.5356	1.5356	1.5356	3.7024	1.1094	3.2893	3.3332	3.2893	3.3332	3.2893	3.3332	2.1703	2.2031	2.1703	2.2031	2.1703	2.2031
C3	1.5356	2.5204		2.4987	2.4987	1.5549	2.8406	3.0199	2.1810	3.4884	1.1116	1.1493	3.4652	2.7868	2.7545	3.5019	2.1340	2.3406	3.8792	3.2489	3.4809	4.0581
C4	1.5356	2.5204	2.4987		2.4987	2.8406	3.0199	1.5549	2.1810	3.4884	2.7545	3.5019	1.1116	1.1493	3.4652	2.7868	3.8792	3.2489	3.4809	4.0581	2.1340	2.3406
C5	1.5356	2.5204	2.4987	2.4987		3.0199	1.5549	2.8406	2.1810	3.4884	3.4652	2.7868	2.7545	3.5020	1.1116	1.1493	3.4809	4.0581	2.1340	2.3406	3.8792	3.2489
C6	2.5204	1.5356	1.5549	2.8406	3.0199		2.4987	2.4987	3.4884	2.1810	2.1340	2.3406	3.8792	3.2489	3.4809	4.0581	1.1116	1.1493	3.4652	2.7868	2.7545	3.5019
C7	2.5204	1.5356	2.8406	3.0199	1.5549	2.4987		2.4987	3.4884	2.1810	3.8792	3.2489	3.4809	4.0581	2.1340	2.3406	2.7545	3.5019	1.1116	1.1493	3.4652	2.7868
C8	2.5204	1.5356	3.0199	1.5549	2.8406	2.4987	2.4987		3.4884	2.1810	3.4809	4.0581	2.1340	2.3406	3.8792	3.2489	3.4652	2.7868	2.7545	3.5020	1.1116	1.1493
H9	1.1094	3.7024	2.1810	2.1810	2.1810	3.4884	3.4884	3.4884		4.8119	2.4907	2.5068	2.4907	2.5068	2.4907	2.5068	4.1882	4.2302	4.1882	4.2302	4.1882	4.2302
H10	3.7024	1.1094	3.4884	3.4884	3.4884	2.1810	2.1810	2.1810	4.8119		4.1882	4.2302	4.1882	4.2302	4.1882	4.2302	2.4907	2.5068	2.4907	2.5068	2.4907	2.5068
H11	2.1703	3.2893	1.1116	2.7545	3.4652	2.1340	3.8792	3.4809	2.4907	4.1882		1.7849	3.7534	2.5611	3.7534	4.3453	2.7797	2.4063	4.8742	4.3284	3.6532	4.5997
H12	2.2031	3.3332	1.1493	3.5019	2.7868	2.3406	3.2489	4.0581	2.5068	4.2302	1.7849		4.3453	3.8127	2.5611	3.8127	2.4063	3.1914	4.3284	3.3417	4.5997	5.0187
H13	2.1703	3.2893	3.4652	1.1116	2.7545	3.8792	3.4809	2.1340	2.4907	4.1882	3.7534	4.3453		1.7849	3.7534	2.5611	4.8742	4.3284	3.6532	4.5997	2.7797	2.4063
H14	2.2031	3.3332	2.7868	1.1493	3.5020	3.2489	4.0581	2.3406	2.5068	4.2302	2.5611	3.8127	1.7849		4.3453	3.8127	4.3284	3.3417	4.5997	5.0187	2.4063	3.1914
H15	2.1703	3.2893	2.7545	3.4652	1.1116	3.4809	2.1340	3.8792	2.4907	4.1882	3.7534	2.5611	3.7534	4.3453		1.7849	3.6532	4.5997	2.7797	2.4063	4.8742	4.3284
H16	2.2031	3.3332	3.5019	2.7868	1.1493	4.0581	2.3406	3.2489	2.5068	4.2302	4.3453	3.8127	2.5611	3.8127	1.7849		4.5997	5.0187	2.4063	3.1914	4.3284	3.3417
H17	3.2893	2.1703	2.1340	3.8792	3.4809	1.1116	2.7545	3.4652	4.1882	2.4907	2.7797	2.4063	4.8742	4.3284	3.6532	4.5997		1.7849	3.7534	2.5611	3.7534	4.3453
H18	3.3332	2.2031	2.3406	3.2489	4.0581	1.1493	3.5019	2.7868	4.2302	2.5068	2.4063	3.1914	4.3284	3.3417	4.5997	5.0187	1.7849		4.3453	3.8127	2.5611	3.8127
H19	3.2893	2.1703	3.8792	3.4809	2.1340	3.4652	1.1116	2.7545	4.1882	2.4907	4.8742	4.3284	3.6532	4.5997	2.7797	2.4063	3.7534	4.3453		1.7849	3.7534	2.5611
H20	3.3332	2.2031	3.2489	4.0581	2.3406	2.7868	1.1493	3.5020	4.2302	2.5068	4.3284	3.3417	4.5997	5.0187	2.4063	3.1914	2.5611	3.8127	1.7849		4.3453	3.8127
H21	3.2893	2.1703	3.4809	2.1340	3.8792	2.7545	3.4652	1.1116	4.1882	2.4907	3.6532	4.5997	2.7797	2.4063	4.8742	4.3284	3.7534	2.5611	3.7534	4.3453		1.7849
H22	3.3332	2.2031	4.0581	2.3406	3.2489	3.5019	2.7868	1.1493	4.2302	2.5068	4.5997	5.0187	2.4063	3.1914	4.3284	3.3417	4.3453	3.8127	2.5611	3.8127	1.7849

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	109.283	C1	C3	H11	109.088
C1	C3	H12	109.438	C1	C4	C8	109.283
C1	C4	H13	109.088	C1	C4	H14	109.438
C1	C5	C7	109.283	C1	C5	H15	109.088
C1	C5	H17	70.006	C2	C6	C3	109.283
C2	C6	H17	109.088	C2	C6	H18	109.438
C2	C7	C5	109.283	C2	C7	H19	109.088
C2	C7	H20	109.438	C2	C8	C4	109.283
C2	C8	H21	109.088	C2	C8	H22	109.438
C3	C1	C4	108.894	C3	C1	C5	108.894
C3	C1	H9	110.042	C3	C6	H17	105.107
C3	C6	H18	119.134	C4	C1	C5	108.894
C4	C1	H9	110.042	C4	C8	H21	105.108
C4	C8	H22	119.134	C5	C1	H9	110.042
C5	C7	H19	105.107	C5	C7	H20	119.134
C6	C2	C7	108.894	C6	C2	C8	108.894
C6	C2	H10	110.042	C6	C3	H11	105.107
C6	C3	H12	119.134	C7	C2	C8	108.894
C7	C2	H10	110.042	C7	C5	H15	105.108
C7	C5	H16	119.134	C8	C2	H10	110.042
C8	C4	H13	105.107	C8	C4	H14	119.134
H11	C3	H12	104.263	H13	C4	H14	104.263
H15	C5	H16	104.263	H17	C6	H18	104.263
H19	C7	H20	104.263	H21	C8	H22	104.263

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.252
2	C	-0.252
3	C	-0.342
4	C	-0.342
5	C	-0.342
6	C	-0.342
7	C	-0.342
8	C	-0.342
9	H	0.179
10	H	0.179
11	H	0.183
12	H	0.183
13	H	0.183
14	H	0.183
15	H	0.183
16	H	0.183
17	H	0.183
18	H	0.183
19	H	0.183
20	H	0.183
21	H	0.183
22	H	0.183

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	-51.595	0.000	0.000
y	0.000	-51.595	0.000
z	0.000	0.000	-51.665

Traceless
	x	y	z
x	0.035	0.000	0.000
y	0.000	0.035	0.000
z	0.000	0.000	-0.070

Polar
3z²-r²	-0.140
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	10.840	0.000	0.000
y	0.000	10.841	0.000
z	0.000	0.000	10.879

<r²> (average value of r²) Å²

<r²>	235.395
(<r²>)^1/2	15.343

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

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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