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 HF/6-31G(2df,p)

	hartrees
Energy at 0K	-311.138339
Energy at 298.15K	-311.156084
HF Energy	-311.138339
Nuclear repulsion energy	413.427759

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	2899	0.00
2	A₁	3184	2883	0.00
3	A₁	3168	2869	0.00
4	A₁	1651	1495	0.00
5	A₁	1491	1350	0.00
6	A₁	1368	1238	0.00
7	A₁	1097	993	0.00
8	A₁	1001	906	0.00
9	A₁	836	757	0.00
10	A₁	677	613	0.00
11	A₁	38	34	0.00
12	A₂	3209	2906	5.18
13	A₂	3187	2886	236.34
14	A₂	3157	2859	17.56
15	A₂	1622	1468	0.56
16	A₂	1501	1359	1.91
17	A₂	1218	1103	0.01
18	A₂	1072	971	0.81
19	A₂	850	770	0.09
20	A₂	844	765	0.27
21	E	3220	2916	133.57
21	E	3220	2916	133.57
22	E	3191	2890	8.54
22	E	3191	2890	8.54
23	E	3177	2877	92.71
23	E	3177	2877	92.71
24	E	3160	2861	1.10
24	E	3160	2861	1.10
25	E	1629	1475	4.09
25	E	1629	1475	4.09
26	E	1606	1454	0.01
26	E	1606	1454	0.01
27	E	1507	1365	0.37
27	E	1507	1365	0.37
28	E	1478	1339	0.02
28	E	1478	1339	0.02
29	E	1455	1318	0.00
29	E	1455	1318	0.00
30	E	1419	1284	2.70
30	E	1419	1284	2.70
31	E	1367	1238	0.12
31	E	1367	1238	0.12
32	E	1253	1134	0.01
32	E	1253	1134	0.01
33	E	1210	1096	0.03
33	E	1210	1096	0.03
34	E	1146	1037	0.02
34	E	1146	1037	0.02
35	E	1031	933	0.00
35	E	1031	933	0.00
36	E	931	843	1.33
36	E	931	843	1.33
37	E	887	803	0.46
37	E	887	803	0.46
38	E	543	492	0.00
38	E	543	492	0.00
39	E	399	361	0.02
39	E	399	361	0.02
40	E	293	265	0.00
40	E	293	265	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48087.1 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 43542.9 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 HF/6-31G(2df,p)

A	B	C
0.08165	0.07870	0.07870

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

Geometric Data calculated at HF/6-31G(2df,p)

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	-0.039	1.444	0.775
C4	1.271	-0.688	0.775
C5	-1.231	-0.756	0.775
C6	0.039	1.444	-0.775
C7	-1.271	-0.688	-0.775
C8	1.231	-0.756	-0.775
H9	0.000	0.000	2.380
H10	0.000	0.000	-2.380
H11	0.784	2.012	1.200
H12	-0.953	1.926	1.112
H13	1.351	-1.685	1.200
H14	2.145	-0.137	1.112
H15	-2.134	-0.327	1.200
H16	-1.191	-1.789	1.112
H17	-0.784	2.012	-1.200
H18	0.953	1.926	-1.112
H19	-1.351	-1.685	-1.200
H20	-2.145	-0.137	-1.112
H21	2.134	-0.327	-1.200
H22	1.191	-1.789	-1.112

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		2.5865	1.5351	1.5351	1.5351	2.5230	2.5230	2.5230	1.0864	3.6729	2.1612	2.1570	2.1612	2.1570	2.1612	2.1570	3.2985	3.2253	3.2985	3.2253	3.2985	3.2253
C2	2.5865		2.5230	2.5230	2.5230	1.5351	1.5351	1.5351	3.6729	1.0864	3.2985	3.2253	3.2985	3.2253	3.2985	3.2253	2.1612	2.1570	2.1612	2.1570	2.1612	2.1570
C3	1.5351	2.5230		2.5028	2.5028	1.5520	2.9098	2.9766	2.1594	3.4699	1.0864	1.0868	3.4502	2.7178	2.7765	3.4489	2.1859	2.1856	3.9259	3.2396	3.4300	3.9405
C4	1.5351	2.5230	2.5028		2.5028	2.9098	2.9766	1.5520	2.1594	3.4699	2.7765	3.4489	1.0864	1.0868	3.4502	2.7178	3.9259	3.2396	3.4300	3.9405	2.1859	2.1856
C5	1.5351	2.5230	2.5028	2.5028		2.9766	1.5520	2.9098	2.1594	3.4699	3.4502	2.7178	2.7765	3.4489	1.0864	1.0868	3.4300	3.9405	2.1859	2.1856	3.9259	3.2396
C6	2.5230	1.5351	1.5520	2.9098	2.9766		2.5028	2.5028	3.4699	2.1594	2.1859	2.1856	3.9259	3.2396	3.4300	3.9405	1.0864	1.0868	3.4502	2.7178	2.7765	3.4489
C7	2.5230	1.5351	2.9098	2.9766	1.5520	2.5028		2.5028	3.4699	2.1594	3.9259	3.2396	3.4300	3.9405	2.1859	2.1856	2.7765	3.4489	1.0864	1.0868	3.4502	2.7178
C8	2.5230	1.5351	2.9766	1.5520	2.9098	2.5028	2.5028		3.4699	2.1594	3.4300	3.9405	2.1859	2.1856	3.9259	3.2396	3.4502	2.7178	2.7765	3.4489	1.0864	1.0868
H9	1.0864	3.6729	2.1594	2.1594	2.1594	3.4699	3.4699	3.4699		4.7594	2.4603	2.4955	2.4603	2.4955	2.4603	2.4955	4.1807	4.0998	4.1807	4.0998	4.1807	4.0998
H10	3.6729	1.0864	3.4699	3.4699	3.4699	2.1594	2.1594	2.1594	4.7594		4.1807	4.0998	4.1807	4.0998	4.1807	4.0998	2.4603	2.4955	2.4603	2.4955	2.4603	2.4955
H11	2.1612	3.2985	1.0864	2.7765	3.4502	2.1859	3.9259	3.4300	2.4603	4.1807		1.7414	3.7398	2.5457	3.7398	4.2842	2.8670	2.3197	4.8972	4.3059	3.6138	4.4673
H12	2.1570	3.2253	1.0868	3.4489	2.7178	2.1856	3.2396	3.9405	2.4955	4.0998	1.7414		4.2842	3.7227	2.5457	3.7227	2.3197	2.9288	4.3059	3.2589	4.4673	4.8316
H13	2.1612	3.2985	3.4502	1.0864	2.7765	3.9259	3.4300	2.1859	2.4603	4.1807	3.7398	4.2842		1.7414	3.7398	2.5457	4.8972	4.3059	3.6138	4.4673	2.8670	2.3197
H14	2.1570	3.2253	2.7178	1.0868	3.4489	3.2396	3.9405	2.1856	2.4955	4.0998	2.5457	3.7227	1.7414		4.2842	3.7227	4.3059	3.2589	4.4673	4.8316	2.3197	2.9288
H15	2.1612	3.2985	2.7765	3.4502	1.0864	3.4300	2.1859	3.9259	2.4603	4.1807	3.7398	2.5457	3.7398	4.2842		1.7414	3.6138	4.4673	2.8670	2.3197	4.8972	4.3059
H16	2.1570	3.2253	3.4489	2.7178	1.0868	3.9405	2.1856	3.2396	2.4955	4.0998	4.2842	3.7227	2.5457	3.7227	1.7414		4.4673	4.8316	2.3197	2.9288	4.3059	3.2589
H17	3.2985	2.1612	2.1859	3.9259	3.4300	1.0864	2.7765	3.4502	4.1807	2.4603	2.8670	2.3197	4.8972	4.3059	3.6138	4.4673		1.7414	3.7398	2.5457	3.7398	4.2842
H18	3.2253	2.1570	2.1856	3.2396	3.9405	1.0868	3.4489	2.7178	4.0998	2.4955	2.3197	2.9288	4.3059	3.2589	4.4673	4.8316	1.7414		4.2842	3.7227	2.5457	3.7227
H19	3.2985	2.1612	3.9259	3.4300	2.1859	3.4502	1.0864	2.7765	4.1807	2.4603	4.8972	4.3059	3.6138	4.4673	2.8670	2.3197	3.7398	4.2842		1.7414	3.7398	2.5457
H20	3.2253	2.1570	3.2396	3.9405	2.1856	2.7178	1.0868	3.4489	4.0998	2.4955	4.3059	3.2589	4.4673	4.8316	2.3197	2.9288	2.5457	3.7227	1.7414		4.2842	3.7227
H21	3.2985	2.1612	3.4300	2.1859	3.9259	2.7765	3.4502	1.0864	4.1807	2.4603	3.6138	4.4673	2.8670	2.3197	4.8972	4.3059	3.7398	2.5457	3.7398	4.2842		1.7414
H22	3.2253	2.1570	3.9405	2.1856	3.2396	3.4489	2.7178	1.0868	4.0998	2.4955	4.4673	4.8316	2.3197	2.9288	4.3059	3.2589	4.2842	3.7227	2.5457	3.7227	1.7414

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	109.625	C1	C3	H11	109.876
C1	C3	H12	109.521	C1	C4	C8	109.625
C1	C4	H13	109.876	C1	C4	H14	109.521
C1	C5	C7	109.625	C1	C5	H15	109.876
C1	C5	H17	72.071	C2	C6	C3	109.625
C2	C6	H17	109.876	C2	C6	H18	109.521
C2	C7	C5	109.625	C2	C7	H19	109.876
C2	C7	H20	109.521	C2	C8	C4	109.625
C2	C8	H21	109.876	C2	C8	H22	109.521
C3	C1	C4	109.211	C3	C1	C5	109.211
C3	C1	H9	109.730	C3	C6	H17	110.650
C3	C6	H18	110.600	C4	C1	C5	109.211
C4	C1	H9	109.730	C4	C8	H21	110.650
C4	C8	H22	110.600	C5	C1	H9	109.730
C5	C7	H19	110.650	C5	C7	H20	110.600
C6	C2	C7	109.211	C6	C2	C8	109.211
C6	C2	H10	109.730	C6	C3	H11	110.650
C6	C3	H12	110.600	C7	C2	C8	109.211
C7	C2	H10	109.730	C7	C5	H15	110.650
C7	C5	H16	110.600	C8	C2	H10	109.730
C8	C4	H13	110.650	C8	C4	H14	110.600
H11	C3	H12	106.520	H13	C4	H14	106.520
H15	C5	H16	106.520	H17	C6	H18	106.520
H19	C7	H20	106.520	H21	C8	H22	106.520

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.082
2	C	-0.082
3	C	-0.246
4	C	-0.246
5	C	-0.246
6	C	-0.246
7	C	-0.246
8	C	-0.246
9	H	0.103
10	H	0.103
11	H	0.120
12	H	0.119
13	H	0.120
14	H	0.119
15	H	0.120
16	H	0.119
17	H	0.120
18	H	0.119
19	H	0.120
20	H	0.119
21	H	0.120
22	H	0.119

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	-51.706	0.000	0.000
y	0.000	-51.706	0.000
z	0.000	0.000	-51.951

Traceless
	x	y	z
x	0.122	0.000	0.000
y	0.000	0.122	0.000
z	0.000	0.000	-0.245

Polar
3z²-r²	-0.489
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	11.180	0.000	0.000
y	0.000	11.180	0.000
z	0.000	0.000	11.272

<r²> (average value of r²) Å²

<r²>	232.277
(<r²>)^1/2	15.241

Conformer 2 (D3)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-311.138338
Energy at 298.15K	-311.156073
HF Energy	-311.138338
Nuclear repulsion energy	413.439076

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	2901	0.00
2	A₁	3186	2885	0.00
3	A₁	3169	2869	0.00
4	A₁	1651	1495	0.00
5	A₁	1491	1350	0.00
6	A₁	1367	1238	0.00
7	A₁	1097	993	0.00
8	A₁	1000	905	0.00
9	A₁	836	757	0.00
10	A₁	677	613	0.00
11	A₁	36	32	0.00
12	A₂	3211	2908	7.80
13	A₂	3187	2886	236.24
14	A₂	3159	2860	14.81
15	A₂	1621	1468	0.57
16	A₂	1501	1359	1.86
17	A₂	1218	1103	0.01
18	A₂	1073	971	0.80
19	A₂	849	769	0.11
20	A₂	843	764	0.25
21	E	3221	2917	132.61
21	E	3221	2917	132.61
22	E	3194	2892	13.56
22	E	3194	2892	13.56
23	E	3178	2877	87.88
23	E	3178	2877	87.88
24	E	3161	2863	1.80
24	E	3161	2863	1.80
25	E	1629	1475	4.08
25	E	1629	1475	4.08
26	E	1606	1454	0.02
26	E	1606	1454	0.02
27	E	1507	1364	0.37
27	E	1507	1364	0.37
28	E	1478	1338	0.03
28	E	1478	1338	0.03
29	E	1455	1317	0.00
29	E	1455	1317	0.00
30	E	1418	1284	2.67
30	E	1418	1284	2.67
31	E	1367	1237	0.14
31	E	1367	1237	0.14
32	E	1252	1134	0.01
32	E	1252	1134	0.01
33	E	1210	1096	0.04
33	E	1210	1096	0.04
34	E	1145	1037	0.02
34	E	1145	1037	0.02
35	E	1030	933	0.01
35	E	1030	933	0.01
36	E	931	843	1.32
36	E	931	843	1.32
37	E	887	803	0.48
37	E	887	803	0.48
38	E	543	491	0.01
38	E	543	491	0.01
39	E	398	361	0.02
39	E	398	361	0.02
40	E	292	264	0.00
40	E	292	264	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48087.6 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 43543.4 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 HF/6-31G(2df,p)

A	B	C
0.08163	0.07871	0.07871

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

Geometric Data calculated at HF/6-31G(2df,p)

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	-0.107	1.433	0.766
C4	1.295	-0.624	0.766
C5	-1.188	-0.809	0.766
C6	0.107	1.433	-0.766
C7	-1.295	-0.624	-0.766
C8	1.188	-0.809	-0.766
H9	0.000	0.000	2.394
H10	0.000	0.000	-2.394
H11	0.732	2.033	1.169
H12	-1.042	1.932	1.204
H13	1.394	-1.650	1.169
H14	2.194	-0.064	1.204
H15	-2.126	-0.383	1.169
H16	-1.153	-1.868	1.204
H17	-0.732	2.033	-1.169
H18	1.042	1.932	-1.204
H19	-1.394	-1.650	-1.169
H20	-2.194	-0.064	-1.204
H21	2.126	-0.383	-1.169
H22	1.153	-1.868	-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		2.5788	1.5296	1.5296	1.5296	2.5083	2.5083	2.5083	1.1051	3.6839	2.1638	2.1969	2.1638	2.1969	2.1638	2.1969	3.2726	3.3220	3.2726	3.3220	3.2726	3.3220
C2	2.5788		2.5083	2.5083	2.5083	1.5296	1.5296	1.5296	3.6839	1.1051	3.2726	3.3220	3.2726	3.3220	3.2726	3.3220	2.1638	2.1969	2.1638	2.1969	2.1638	2.1969
C3	1.5296	2.5083		2.4896	2.4896	1.5471	2.8274	3.0088	2.1720	3.4722	1.1064	1.1468	3.4530	2.7799	2.7457	3.4911	2.1199	2.3344	3.8614	3.2376	3.4680	4.0458
C4	1.5296	2.5083	2.4896		2.4896	2.8274	3.0088	1.5471	2.1720	3.4722	2.7457	3.4911	1.1064	1.1468	3.4530	2.7799	3.8614	3.2376	3.4680	4.0458	2.1199	2.3344
C5	1.5296	2.5083	2.4896	2.4896		3.0088	1.5471	2.8274	2.1720	3.4722	3.4530	2.7799	2.7457	3.4911	1.1064	1.1468	3.4680	4.0458	2.1199	2.3344	3.8614	3.2376
C6	2.5083	1.5296	1.5471	2.8274	3.0088		2.4896	2.4896	3.4722	2.1720	2.1199	2.3344	3.8614	3.2376	3.4680	4.0458	1.1064	1.1468	3.4530	2.7799	2.7457	3.4911
C7	2.5083	1.5296	2.8274	3.0088	1.5471	2.4896		2.4896	3.4722	2.1720	3.8614	3.2376	3.4680	4.0458	2.1199	2.3344	2.7457	3.4911	1.1064	1.1468	3.4530	2.7799
C8	2.5083	1.5296	3.0088	1.5471	2.8274	2.4896	2.4896		3.4722	2.1720	3.4680	4.0458	2.1199	2.3344	3.8614	3.2376	3.4530	2.7799	2.7457	3.4911	1.1064	1.1468
H9	1.1051	3.6839	2.1720	2.1720	2.1720	3.4722	3.4722	3.4722		4.7890	2.4839	2.4973	2.4839	2.4973	2.4839	2.4973	4.1670	4.2152	4.1670	4.2152	4.1670	4.2152
H10	3.6839	1.1051	3.4722	3.4722	3.4722	2.1720	2.1720	2.1720	4.7890		4.1670	4.2152	4.1670	4.2152	4.1670	4.2152	2.4839	2.4973	2.4839	2.4973	2.4839	2.4973
H11	2.1638	3.2726	1.1064	2.7457	3.4530	2.1199	3.8614	3.4680	2.4839	4.1670		1.7769	3.7420	2.5565	3.7420	4.3325	2.7579	2.3949	4.8526	4.3114	3.6388	4.5853
H12	2.1969	3.3220	1.1468	3.4911	2.7799	2.3344	3.2376	4.0458	2.4973	4.2152	1.7769		4.3325	3.8023	2.5565	3.8023	2.3949	3.1843	4.3114	3.3333	4.5853	5.0058
H13	2.1638	3.2726	3.4530	1.1064	2.7457	3.8614	3.4680	2.1199	2.4839	4.1670	3.7420	4.3325		1.7769	3.7420	2.5565	4.8526	4.3114	3.6388	4.5853	2.7579	2.3949
H14	2.1969	3.3220	2.7799	1.1468	3.4911	3.2376	4.0458	2.3344	2.4973	4.2152	2.5565	3.8023	1.7769		4.3325	3.8023	4.3114	3.3333	4.5853	5.0058	2.3949	3.1843
H15	2.1638	3.2726	2.7457	3.4530	1.1064	3.4680	2.1199	3.8614	2.4839	4.1670	3.7420	2.5565	3.7420	4.3325		1.7769	3.6388	4.5853	2.7579	2.3949	4.8526	4.3114
H16	2.1969	3.3220	3.4911	2.7799	1.1468	4.0458	2.3344	3.2376	2.4973	4.2152	4.3325	3.8023	2.5565	3.8023	1.7769		4.5853	5.0058	2.3949	3.1843	4.3114	3.3333
H17	3.2726	2.1638	2.1199	3.8614	3.4680	1.1064	2.7457	3.4530	4.1670	2.4839	2.7579	2.3949	4.8526	4.3114	3.6388	4.5853		1.7769	3.7420	2.5565	3.7420	4.3325
H18	3.3220	2.1969	2.3344	3.2376	4.0458	1.1468	3.4911	2.7799	4.2152	2.4973	2.3949	3.1843	4.3114	3.3333	4.5853	5.0058	1.7769		4.3325	3.8023	2.5565	3.8023
H19	3.2726	2.1638	3.8614	3.4680	2.1199	3.4530	1.1064	2.7457	4.1670	2.4839	4.8526	4.3114	3.6388	4.5853	2.7579	2.3949	3.7420	4.3325		1.7769	3.7420	2.5565
H20	3.3220	2.1969	3.2376	4.0458	2.3344	2.7799	1.1468	3.4911	4.2152	2.4973	4.3114	3.3333	4.5853	5.0058	2.3949	3.1843	2.5565	3.8023	1.7769		4.3325	3.8023
H21	3.2726	2.1638	3.4680	2.1199	3.8614	2.7457	3.4530	1.1064	4.1670	2.4839	3.6388	4.5853	2.7579	2.3949	4.8526	4.3114	3.7420	2.5565	3.7420	4.3325		1.7769
H22	3.3220	2.1969	4.0458	2.3344	3.2376	3.4911	2.7799	1.1468	4.2152	2.4973	4.5853	5.0058	2.3949	3.1843	4.3114	3.3333	4.3325	3.8023	2.5565	3.8023	1.7769

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	109.219	C1	C3	H11	109.287
C1	C3	H12	109.507	C1	C4	C8	109.219
C1	C4	H13	109.287	C1	C4	H14	109.507
C1	C5	C7	109.219	C1	C5	H15	109.287
C1	C5	H17	69.835	C2	C6	C3	109.219
C2	C6	H17	109.287	C2	C6	H18	109.507
C2	C7	C5	109.219	C2	C7	H19	109.287
C2	C7	H20	109.507	C2	C8	C4	109.219
C2	C8	H21	109.287	C2	C8	H22	109.507
C3	C1	C4	108.936	C3	C1	C5	108.936
C3	C1	H9	110.002	C3	C6	H17	104.826
C3	C6	H18	119.372	C4	C1	C5	108.936
C4	C1	H9	110.002	C4	C8	H21	104.826
C4	C8	H22	119.372	C5	C1	H9	110.002
C5	C7	H19	104.826	C5	C7	H20	119.372
C6	C2	C7	108.936	C6	C2	C8	108.936
C6	C2	H10	110.002	C6	C3	H11	104.826
C6	C3	H12	119.372	C7	C2	C8	108.936
C7	C2	H10	110.002	C7	C5	H15	104.826
C7	C5	H16	119.372	C8	C2	H10	110.002
C8	C4	H13	104.826	C8	C4	H14	119.372
H11	C3	H12	104.094	H13	C4	H14	104.094
H15	C5	H16	104.094	H17	C6	H18	104.094
H19	C7	H20	104.094	H21	C8	H22	104.094

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.082
2	C	-0.082
3	C	-0.246
4	C	-0.246
5	C	-0.246
6	C	-0.246
7	C	-0.246
8	C	-0.246
9	H	0.103
10	H	0.103
11	H	0.120
12	H	0.119
13	H	0.120
14	H	0.119
15	H	0.120
16	H	0.119
17	H	0.120
18	H	0.119
19	H	0.120
20	H	0.119
21	H	0.120
22	H	0.119

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	-51.700	0.000	0.000
y	0.000	-51.700	0.000
z	0.000	0.000	-51.953

Traceless
	x	y	z
x	0.127	0.000	0.000
y	0.000	0.127	0.000
z	0.000	0.000	-0.254

Polar
3z²-r²	-0.507
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	11.180	0.000	0.000
y	0.000	11.180	0.000
z	0.000	0.000	11.268

<r²> (average value of r²) Å²

<r²>	232.259
(<r²>)^1/2	15.240

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

using model chemistry: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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