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/6-311G**

	hartrees
Energy at 0K	-313.370810
Energy at 298.15K	-313.388157
HF Energy	-313.370810
Nuclear repulsion energy	411.494791

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3050	2948	0.00
2	A₁	3041	2940	0.00
3	A₁	3024	2923	0.00
4	A₁	1529	1478	0.00
5	A₁	1358	1313	0.00
6	A₁	1264	1222	0.00
7	A₁	1030	996	0.00
8	A₁	928	897	0.00
9	A₁	788	762	0.00
10	A₁	636	615	0.00
11	A₁	64	62	0.00
12	A₂	3064	2962	1.80
13	A₂	3039	2938	191.65
14	A₂	3015	2915	24.71
15	A₂	1502	1453	3.23
16	A₂	1376	1330	0.12
17	A₂	1140	1102	0.00
18	A₂	994	961	1.37
19	A₂	801	774	0.41
20	A₂	794	768	0.39
21	E	3071	2969	111.45
21	E	3071	2969	111.41
22	E	3045	2944	3.46
22	E	3045	2944	3.46
23	E	3029	2929	88.22
23	E	3029	2929	88.24
24	E	3017	2917	0.58
24	E	3017	2917	0.58
25	E	1507	1457	9.27
25	E	1507	1457	9.28
26	E	1487	1437	0.03
26	E	1487	1437	0.03
27	E	1386	1340	0.03
27	E	1386	1340	0.03
28	E	1352	1307	0.01
28	E	1352	1307	0.01
29	E	1339	1295	0.01
29	E	1339	1295	0.01
30	E	1297	1254	3.78
30	E	1297	1254	3.78
31	E	1259	1217	0.04
31	E	1259	1217	0.04
32	E	1165	1126	0.04
32	E	1165	1126	0.04
33	E	1118	1081	0.01
33	E	1118	1081	0.01
34	E	1062	1026	0.01
34	E	1062	1026	0.01
35	E	963	931	0.00
35	E	963	931	0.00
36	E	873	844	1.96
36	E	873	844	1.95
37	E	828	801	0.68
37	E	828	801	0.68
38	E	509	492	0.00
38	E	509	492	0.00
39	E	377	365	0.04
39	E	377	365	0.04
40	E	281	271	0.00
40	E	281	271	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45180.7 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 43680.7 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 B3LYP/6-311G**

A	B	C
0.08097	0.07798	0.07798

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

Geometric Data calculated at B3LYP/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	-0.029	1.450	0.779
C4	1.270	-0.701	0.779
C5	-1.242	-0.750	0.779
C6	0.029	1.450	-0.779
C7	-1.270	-0.701	-0.779
C8	1.242	-0.750	-0.779
H9	0.000	0.000	2.393
H10	0.000	0.000	-2.393
H11	0.814	2.010	1.197
H12	-0.938	1.947	1.132
H13	1.334	-1.710	1.197
H14	2.155	-0.161	1.132
H15	-2.148	-0.300	1.197
H16	-1.217	-1.786	1.132
H17	-0.814	2.010	-1.197
H18	0.938	1.947	-1.132
H19	-1.334	-1.710	-1.197
H20	-2.155	-0.161	-1.132
H21	2.148	-0.300	-1.197
H22	1.217	-1.786	-1.132

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		2.5973	1.5411	1.5411	1.5411	2.5336	2.5336	2.5336	1.0946	3.6920	2.1708	2.1675	2.1708	2.1675	2.1708	2.1675	3.3060	3.2523	3.3060	3.2523	3.3060	3.2523
C2	2.5973		2.5336	2.5336	2.5336	1.5411	1.5411	1.5411	3.6920	1.0946	3.3060	3.2523	3.3060	3.2523	3.3060	3.2523	2.1708	2.1675	2.1708	2.1675	2.1708	2.1675
C3	1.5411	2.5336		2.5127	2.5127	1.5581	2.9314	2.9799	2.1707	3.4878	1.0944	1.0947	3.4667	2.7369	2.7802	3.4656	2.1981	2.1977	3.9487	3.2817	3.4207	3.9590
C4	1.5411	2.5336	2.5127		2.5127	2.9314	2.9799	1.5581	2.1707	3.4878	2.7802	3.4656	1.0944	1.0947	3.4667	2.7369	3.9487	3.2817	3.4207	3.9590	2.1981	2.1977
C5	1.5411	2.5336	2.5127	2.5127		2.9799	1.5581	2.9314	2.1707	3.4878	3.4667	2.7369	2.7802	3.4656	1.0944	1.0947	3.4207	3.9590	2.1981	2.1977	3.9487	3.2817
C6	2.5336	1.5411	1.5581	2.9314	2.9799		2.5127	2.5127	3.4878	2.1707	2.1981	2.1977	3.9487	3.2817	3.4207	3.9590	1.0944	1.0947	3.4667	2.7369	2.7802	3.4656
C7	2.5336	1.5411	2.9314	2.9799	1.5581	2.5127		2.5127	3.4878	2.1707	3.9487	3.2817	3.4207	3.9590	2.1981	2.1977	2.7802	3.4656	1.0944	1.0947	3.4667	2.7369
C8	2.5336	1.5411	2.9799	1.5581	2.9314	2.5127	2.5127		3.4878	2.1707	3.4207	3.9590	2.1981	2.1977	3.9487	3.2817	3.4667	2.7369	2.7802	3.4656	1.0944	1.0947
H9	1.0946	3.6920	2.1707	2.1707	2.1707	3.4878	3.4878	3.4878		4.7866	2.4767	2.5023	2.4767	2.5023	2.4767	2.5023	4.1942	4.1349	4.1942	4.1349	4.1942	4.1349
H10	3.6920	1.0946	3.4878	3.4878	3.4878	2.1707	2.1707	2.1707	4.7866		4.1942	4.1349	4.1942	4.1349	4.1942	4.1349	2.4767	2.5023	2.4767	2.5023	2.4767	2.5023
H11	2.1708	3.3060	1.0944	2.7802	3.4667	2.1981	3.9487	3.4207	2.4767	4.1942		1.7542	3.7559	2.5528	3.7559	4.3054	2.8947	2.3328	4.9171	4.3534	3.5838	4.4712
H12	2.1675	3.2523	1.0947	3.4656	2.7369	2.1977	3.2817	3.9590	2.5023	4.1349	1.7542		4.3054	3.7432	2.5528	3.7432	2.3328	2.9398	4.3534	3.3243	4.4712	4.8684
H13	2.1708	3.3060	3.4667	1.0944	2.7802	3.9487	3.4207	2.1981	2.4767	4.1942	3.7559	4.3054		1.7542	3.7559	2.5528	4.9171	4.3534	3.5838	4.4712	2.8947	2.3328
H14	2.1675	3.2523	2.7369	1.0947	3.4656	3.2817	3.9590	2.1977	2.5023	4.1349	2.5528	3.7432	1.7542		4.3054	3.7432	4.3534	3.3243	4.4712	4.8684	2.3328	2.9398
H15	2.1708	3.3060	2.7802	3.4667	1.0944	3.4207	2.1981	3.9487	2.4767	4.1942	3.7559	2.5528	3.7559	4.3054		1.7542	3.5838	4.4712	2.8947	2.3328	4.9171	4.3534
H16	2.1675	3.2523	3.4656	2.7369	1.0947	3.9590	2.1977	3.2817	2.5023	4.1349	4.3054	3.7432	2.5528	3.7432	1.7542		4.4712	4.8684	2.3328	2.9398	4.3534	3.3243
H17	3.3060	2.1708	2.1981	3.9487	3.4207	1.0944	2.7802	3.4667	4.1942	2.4767	2.8947	2.3328	4.9171	4.3534	3.5838	4.4712		1.7542	3.7559	2.5528	3.7559	4.3054
H18	3.2523	2.1675	2.1977	3.2817	3.9590	1.0947	3.4656	2.7369	4.1349	2.5023	2.3328	2.9398	4.3534	3.3243	4.4712	4.8684	1.7542		4.3054	3.7432	2.5528	3.7432
H19	3.3060	2.1708	3.9487	3.4207	2.1981	3.4667	1.0944	2.7802	4.1942	2.4767	4.9171	4.3534	3.5838	4.4712	2.8947	2.3328	3.7559	4.3054		1.7542	3.7559	2.5528
H20	3.2523	2.1675	3.2817	3.9590	2.1977	2.7369	1.0947	3.4656	4.1349	2.5023	4.3534	3.3243	4.4712	4.8684	2.3328	2.9398	2.5528	3.7432	1.7542		4.3054	3.7432
H21	3.3060	2.1708	3.4207	2.1981	3.9487	2.7802	3.4667	1.0944	4.1942	2.4767	3.5838	4.4712	2.8947	2.3328	4.9171	4.3534	3.7559	2.5528	3.7559	4.3054		1.7542
H22	3.2523	2.1675	3.9590	2.1977	3.2817	3.4656	2.7369	1.0947	4.1349	2.5023	4.4712	4.8684	2.3328	2.9398	4.3534	3.3243	4.3054	3.7432	2.5528	3.7432	1.7542

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	109.670	C1	C3	H11	109.747
C1	C3	H12	109.472	C1	C4	C8	109.670
C1	C4	H13	109.747	C1	C4	H14	109.472
C1	C5	C7	109.670	C1	C5	H15	109.747
C1	C5	H17	72.634	C2	C6	C3	109.670
C2	C6	H17	109.747	C2	C6	H18	109.472
C2	C7	C5	109.670	C2	C7	H19	109.747
C2	C7	H20	109.472	C2	C8	C4	109.670
C2	C8	H21	109.747	C2	C8	H22	109.472
C3	C1	C4	109.216	C3	C1	C5	109.216
C3	C1	H9	109.725	C3	C6	H17	110.718
C3	C6	H18	110.667	C4	C1	C5	109.216
C4	C1	H9	109.725	C4	C8	H21	110.718
C4	C8	H22	110.667	C5	C1	H9	109.725
C5	C7	H19	110.718	C5	C7	H20	110.667
C6	C2	C7	109.216	C6	C2	C8	109.216
C6	C2	H10	109.725	C6	C3	H11	110.718
C6	C3	H12	110.667	C7	C2	C8	109.216
C7	C2	H10	109.725	C7	C5	H15	110.718
C7	C5	H16	110.667	C8	C2	H10	109.725
C8	C4	H13	110.718	C8	C4	H14	110.667
H11	C3	H12	106.513	H13	C4	H14	106.513
H15	C5	H16	106.513	H17	C6	H18	106.513
H19	C7	H20	106.513	H21	C8	H22	106.513

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.196
2	C	-0.196
3	C	-0.185
4	C	-0.185
5	C	-0.185
6	C	-0.185
7	C	-0.185
8	C	-0.185
9	H	0.106
10	H	0.106
11	H	0.108
12	H	0.107
13	H	0.108
14	H	0.107
15	H	0.108
16	H	0.107
17	H	0.108
18	H	0.107
19	H	0.108
20	H	0.107
21	H	0.108
22	H	0.107

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	-52.322	0.000	0.000
y	0.000	-52.322	0.000
z	0.000	0.000	-52.468

Traceless
	x	y	z
x	0.073	0.000	0.000
y	0.000	0.073	0.000
z	0.000	0.000	-0.146

Polar
3z²-r²	-0.292
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	12.379	0.000	0.000
y	0.000	12.379	0.000
z	0.000	0.000	12.404

<r²> (average value of r²) Å²

<r²>	234.503
(<r²>)^1/2	15.313

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-313.370810
Energy at 298.15K	-313.388161
HF Energy	-313.370810
Nuclear repulsion energy	411.496583

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3050	2948	0.00
2	A₁	3041	2940	0.00
3	A₁	3024	2923	0.00
4	A₁	1529	1478	0.00
5	A₁	1358	1313	0.00
6	A₁	1264	1222	0.00
7	A₁	1030	996	0.00
8	A₁	928	897	0.00
9	A₁	788	762	0.00
10	A₁	636	615	0.00
11	A₁	65	63	0.00
12	A₂	3064	2962	2.03
13	A₂	3039	2938	191.04
14	A₂	3015	2915	25.03
15	A₂	1503	1453	3.23
16	A₂	1376	1330	0.12
17	A₂	1140	1102	0.00
18	A₂	994	961	1.37
19	A₂	801	775	0.41
20	A₂	794	768	0.39
21	E	3071	2969	111.35
21	E	3071	2969	111.31
22	E	3045	2944	3.95
22	E	3045	2944	3.95
23	E	3029	2929	87.78
23	E	3029	2929	87.81
24	E	3017	2917	0.66
24	E	3017	2917	0.66
25	E	1507	1457	9.27
25	E	1507	1457	9.28
26	E	1487	1438	0.03
26	E	1487	1438	0.03
27	E	1386	1340	0.03
27	E	1386	1340	0.03
28	E	1352	1307	0.01
28	E	1352	1307	0.01
29	E	1339	1295	0.01
29	E	1339	1295	0.01
30	E	1297	1254	3.77
30	E	1297	1254	3.77
31	E	1259	1217	0.04
31	E	1259	1217	0.04
32	E	1165	1126	0.04
32	E	1165	1126	0.04
33	E	1118	1081	0.02
33	E	1118	1081	0.02
34	E	1062	1026	0.01
34	E	1062	1026	0.01
35	E	963	931	0.00
35	E	963	931	0.00
36	E	872	843	1.96
36	E	872	843	1.95
37	E	828	801	0.67
37	E	828	801	0.67
38	E	509	492	0.00
38	E	509	492	0.00
39	E	377	365	0.04
39	E	377	365	0.04
40	E	281	272	0.00
40	E	281	272	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45181.9 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 43681.9 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 B3LYP/6-311G**

A	B	C
0.08097	0.07798	0.07798

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.293
C2	0.000	0.000	-1.293
C3	-0.105	1.436	0.768
C4	1.296	-0.627	0.768
C5	-1.191	-0.809	0.768
C6	0.105	1.436	-0.768
C7	-1.296	-0.627	-0.768
C8	1.191	-0.809	-0.768
H9	0.000	0.000	2.401
H10	0.000	0.000	-2.401
H11	0.736	2.037	1.174
H12	-1.041	1.936	1.205
H13	1.396	-1.656	1.174
H14	2.197	-0.066	1.205
H15	-2.132	-0.381	1.174
H16	-1.156	-1.870	1.205
H17	-0.736	2.037	-1.174
H18	1.041	1.936	-1.205
H19	-1.396	-1.656	-1.174
H20	-2.197	-0.066	-1.205
H21	2.132	-0.381	-1.174
H22	1.156	-1.870	-1.205

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		2.5851	1.5327	1.5327	1.5327	2.5138	2.5138	2.5138	1.1085	3.6936	2.1688	2.2000	2.1688	2.2000	2.1688	2.2000	3.2819	3.3273	3.2819	3.3273	3.2819	3.3273
C2	2.5851		2.5138	2.5138	2.5138	1.5327	1.5327	1.5327	3.6936	1.1085	3.2819	3.3273	3.2819	3.3273	3.2819	3.3273	2.1688	2.2000	2.1688	2.2000	2.1688	2.2000
C3	1.5327	2.5138		2.4944	2.4944	1.5500	2.8349	3.0134	2.1774	3.4808	1.1098	1.1480	3.4607	2.7835	2.7524	3.4966	2.1278	2.3359	3.8724	3.2446	3.4749	4.0513
C4	1.5327	2.5138	2.4944		2.4944	2.8349	3.0134	1.5500	2.1774	3.4808	2.7524	3.4966	1.1098	1.1480	3.4607	2.7835	3.8724	3.2446	3.4749	4.0513	2.1278	2.3359
C5	1.5327	2.5138	2.4944	2.4944		3.0134	1.5500	2.8349	2.1774	3.4808	3.4607	2.7835	2.7524	3.4966	1.1098	1.1480	3.4749	4.0513	2.1278	2.3359	3.8724	3.2446
C6	2.5138	1.5327	1.5500	2.8349	3.0134		2.4944	2.4944	3.4808	2.1774	2.1278	2.3359	3.8724	3.2446	3.4749	4.0513	1.1098	1.1480	3.4607	2.7835	2.7524	3.4966
C7	2.5138	1.5327	2.8349	3.0134	1.5500	2.4944		2.4944	3.4808	2.1774	3.8724	3.2446	3.4749	4.0513	2.1278	2.3359	2.7524	3.4966	1.1098	1.1480	3.4607	2.7835
C8	2.5138	1.5327	3.0134	1.5500	2.8349	2.4944	2.4944		3.4808	2.1774	3.4749	4.0513	2.1278	2.3359	3.8724	3.2446	3.4607	2.7835	2.7524	3.4966	1.1098	1.1480
H9	1.1085	3.6936	2.1774	2.1774	2.1774	3.4808	3.4808	3.4808		4.8020	2.4892	2.5025	2.4892	2.5025	2.4892	2.5025	4.1794	4.2234	4.1794	4.2234	4.1794	4.2234
H10	3.6936	1.1085	3.4808	3.4808	3.4808	2.1774	2.1774	2.1774	4.8020		4.1794	4.2234	4.1794	4.2234	4.1794	4.2234	2.4892	2.5025	2.4892	2.5025	2.4892	2.5025
H11	2.1688	3.2819	1.1098	2.7524	3.4607	2.1278	3.8724	3.4749	2.4892	4.1794		1.7804	3.7508	2.5609	3.7508	4.3405	2.7703	2.4004	4.8668	4.3223	3.6474	4.5930
H12	2.2000	3.3273	1.1480	3.4966	2.7835	2.3359	3.2446	4.0513	2.5025	4.2234	1.7804		4.3405	3.8074	2.5609	3.8074	2.4004	3.1856	4.3223	3.3396	4.5930	5.0121
H13	2.1688	3.2819	3.4607	1.1098	2.7524	3.8724	3.4749	2.1278	2.4892	4.1794	3.7508	4.3405		1.7804	3.7508	2.5609	4.8668	4.3223	3.6474	4.5930	2.7703	2.4004
H14	2.2000	3.3273	2.7835	1.1480	3.4966	3.2446	4.0513	2.3359	2.5025	4.2234	2.5609	3.8074	1.7804		4.3405	3.8074	4.3223	3.3396	4.5930	5.0121	2.4004	3.1856
H15	2.1688	3.2819	2.7524	3.4607	1.1098	3.4749	2.1278	3.8724	2.4892	4.1794	3.7508	2.5609	3.7508	4.3405		1.7804	3.6474	4.5930	2.7703	2.4004	4.8668	4.3223
H16	2.2000	3.3273	3.4966	2.7835	1.1480	4.0513	2.3359	3.2446	2.5025	4.2234	4.3405	3.8074	2.5609	3.8074	1.7804		4.5930	5.0121	2.4004	3.1856	4.3223	3.3396
H17	3.2819	2.1688	2.1278	3.8724	3.4749	1.1098	2.7524	3.4607	4.1794	2.4892	2.7703	2.4004	4.8668	4.3223	3.6474	4.5930		1.7804	3.7508	2.5609	3.7508	4.3405
H18	3.3273	2.2000	2.3359	3.2446	4.0513	1.1480	3.4966	2.7835	4.2234	2.5025	2.4004	3.1856	4.3223	3.3396	4.5930	5.0121	1.7804		4.3405	3.8074	2.5609	3.8074
H19	3.2819	2.1688	3.8724	3.4749	2.1278	3.4607	1.1098	2.7524	4.1794	2.4892	4.8668	4.3223	3.6474	4.5930	2.7703	2.4004	3.7508	4.3405		1.7804	3.7508	2.5609
H20	3.3273	2.2000	3.2446	4.0513	2.3359	2.7835	1.1480	3.4966	4.2234	2.5025	4.3223	3.3396	4.5930	5.0121	2.4004	3.1856	2.5609	3.8074	1.7804		4.3405	3.8074
H21	3.2819	2.1688	3.4749	2.1278	3.8724	2.7524	3.4607	1.1098	4.1794	2.4892	3.6474	4.5930	2.7703	2.4004	4.8668	4.3223	3.7508	2.5609	3.7508	4.3405		1.7804
H22	3.3273	2.2000	4.0513	2.3359	3.2446	3.4966	2.7835	1.1480	4.2234	2.5025	4.5930	5.0121	2.4004	3.1856	4.3223	3.3396	4.3405	3.8074	2.5609	3.8074	1.7804

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	109.262	C1	C3	H11	109.265
C1	C3	H12	109.465	C1	C4	C8	109.262
C1	C4	H13	109.265	C1	C4	H14	109.465
C1	C5	C7	109.261	C1	C5	H15	109.265
C1	C5	H17	69.944	C2	C6	C3	109.262
C2	C6	H17	109.265	C2	C6	H18	109.465
C2	C7	C5	109.262	C2	C7	H19	109.265
C2	C7	H20	109.465	C2	C8	C4	109.261
C2	C8	H21	109.265	C2	C8	H22	109.465
C3	C1	C4	108.920	C3	C1	C5	108.920
C3	C1	H9	110.017	C3	C6	H17	105.049
C3	C6	H18	119.198	C4	C1	C5	108.920
C4	C1	H9	110.017	C4	C8	H21	105.049
C4	C8	H22	119.198	C5	C1	H9	110.017
C5	C7	H19	105.049	C5	C7	H20	119.198
C6	C2	C7	108.920	C6	C2	C8	108.920
C6	C2	H10	110.017	C6	C3	H11	105.049
C6	C3	H12	119.198	C7	C2	C8	108.920
C7	C2	H10	110.017	C7	C5	H15	105.049
C7	C5	H16	119.198	C8	C2	H10	110.017
C8	C4	H13	105.049	C8	C4	H14	119.198
H11	C3	H12	104.084	H13	C4	H14	104.084
H15	C5	H16	104.084	H17	C6	H18	104.084
H19	C7	H20	104.084	H21	C8	H22	104.084

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.196
2	C	-0.196
3	C	-0.185
4	C	-0.185
5	C	-0.185
6	C	-0.185
7	C	-0.185
8	C	-0.185
9	H	0.106
10	H	0.106
11	H	0.108
12	H	0.107
13	H	0.108
14	H	0.107
15	H	0.108
16	H	0.107
17	H	0.108
18	H	0.107
19	H	0.108
20	H	0.107
21	H	0.108
22	H	0.107

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	-52.322	0.000	0.000
y	0.000	-52.322	0.000
z	0.000	0.000	-52.469

Traceless
	x	y	z
x	0.074	0.000	0.000
y	0.000	0.074	0.000
z	0.000	0.000	-0.147

Polar
3z²-r²	-0.294
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	12.379	0.000	0.000
y	0.000	12.379	0.000
z	0.000	0.000	12.404

<r²> (average value of r²) Å²

<r²>	234.499
(<r²>)^1/2	15.313

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

using model chemistry: B3LYP/6-311G**

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/6-311G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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