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/6-311G*

	hartrees
Energy at 0K	-311.155141
Energy at 298.15K	-311.172923
HF Energy	-311.155141
Nuclear repulsion energy	413.486489

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	2906	0.00
2	A₁	3188	2883	0.00
3	A₁	3178	2874	0.00
4	A₁	1666	1507	0.00
5	A₁	1501	1358	0.00
6	A₁	1377	1246	0.00
7	A₁	1100	995	0.00
8	A₁	1009	912	0.00
9	A₁	838	757	0.00
10	A₁	679	614	0.00
11	A₁	43	39	0.00
12	A₂	3214	2907	12.46
13	A₂	3197	2892	279.39
14	A₂	3166	2863	23.89
15	A₂	1635	1479	1.75
16	A₂	1509	1365	0.26
17	A₂	1232	1114	0.01
18	A₂	1075	972	1.65
19	A₂	854	773	0.17
20	A₂	847	766	0.69
21	E	3225	2917	176.42
21	E	3225	2917	176.42
22	E	3195	2890	23.06
22	E	3195	2890	23.06
23	E	3186	2881	95.93
23	E	3186	2881	95.93
24	E	3168	2865	1.63
24	E	3168	2865	1.63
25	E	1644	1486	6.30
25	E	1644	1486	6.30
26	E	1619	1464	0.03
26	E	1619	1464	0.03
27	E	1514	1369	0.01
27	E	1514	1369	0.01
28	E	1487	1345	0.02
28	E	1487	1345	0.02
29	E	1464	1324	0.00
29	E	1464	1324	0.00
30	E	1429	1292	3.15
30	E	1429	1292	3.15
31	E	1376	1245	0.17
31	E	1376	1245	0.17
32	E	1261	1141	0.00
32	E	1261	1141	0.00
33	E	1216	1100	0.06
33	E	1216	1100	0.06
34	E	1151	1041	0.03
34	E	1151	1041	0.03
35	E	1033	934	0.01
35	E	1033	934	0.01
36	E	934	845	1.83
36	E	934	845	1.83
37	E	890	805	0.47
37	E	890	805	0.47
38	E	545	493	0.00
38	E	545	493	0.00
39	E	402	363	0.05
39	E	402	363	0.05
40	E	295	267	0.00
40	E	295	267	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48294.3 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 43677.4 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/6-311G*

A	B	C
0.08169	0.07872	0.07872

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

Geometric Data calculated at HF/6-311G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.294
C2	0.000	0.000	-1.294
C3	-0.045	1.444	0.774
C4	1.273	-0.683	0.774
C5	-1.228	-0.761	0.774
C6	0.045	1.444	-0.774
C7	-1.273	-0.683	-0.774
C8	1.228	-0.761	-0.774
H9	0.000	0.000	2.381
H10	0.000	0.000	-2.381
H11	0.769	2.018	1.206
H12	-0.964	1.921	1.105
H13	1.364	-1.675	1.206
H14	2.145	-0.126	1.105
H15	-2.132	-0.344	1.206
H16	-1.181	-1.795	1.105
H17	-0.769	2.018	-1.206
H18	0.964	1.921	-1.105
H19	-1.364	-1.675	-1.206
H20	-2.145	-0.126	-1.105
H21	2.132	-0.344	-1.206
H22	1.181	-1.795	-1.105

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		2.5884	1.5351	1.5351	1.5351	2.5230	2.5230	2.5230	1.0864	3.6748	2.1616	2.1572	2.1616	2.1572	2.1616	2.1572	3.3042	3.2206	3.3042	3.2206	3.3042	3.2206
C2	2.5884		2.5230	2.5230	2.5230	1.5351	1.5351	1.5351	3.6748	1.0864	3.3042	3.2206	3.3042	3.2206	3.3042	3.2206	2.1616	2.1572	2.1616	2.1572	2.1616	2.1572
C3	1.5351	2.5230		2.5019	2.5019	1.5515	2.9031	2.9800	2.1601	3.4699	1.0859	1.0863	3.4493	2.7148	2.7816	3.4480	2.1856	2.1855	3.9227	3.2255	3.4438	3.9402
C4	1.5351	2.5230	2.5019		2.5019	2.9031	2.9800	1.5515	2.1601	3.4699	2.7816	3.4480	1.0859	1.0863	3.4493	2.7148	3.9227	3.2255	3.4438	3.9402	2.1856	2.1855
C5	1.5351	2.5230	2.5019	2.5019		2.9800	1.5515	2.9031	2.1601	3.4699	3.4493	2.7148	2.7816	3.4480	1.0859	1.0863	3.4438	3.9402	2.1856	2.1855	3.9227	3.2255
C6	2.5230	1.5351	1.5515	2.9031	2.9800		2.5019	2.5019	3.4699	2.1601	2.1856	2.1855	3.9227	3.2255	3.4438	3.9402	1.0859	1.0863	3.4493	2.7148	2.7816	3.4480
C7	2.5230	1.5351	2.9031	2.9800	1.5515	2.5019		2.5019	3.4699	2.1601	3.9227	3.2255	3.4438	3.9402	2.1856	2.1855	2.7816	3.4480	1.0859	1.0863	3.4493	2.7148
C8	2.5230	1.5351	2.9800	1.5515	2.9031	2.5019	2.5019		3.4699	2.1601	3.4438	3.9402	2.1856	2.1855	3.9227	3.2255	3.4493	2.7148	2.7816	3.4480	1.0859	1.0863
H9	1.0864	3.6748	2.1601	2.1601	2.1601	3.4699	3.4699	3.4699		4.7612	2.4584	2.4991	2.4584	2.4991	2.4584	2.4991	4.1870	4.0945	4.1870	4.0945	4.1870	4.0945
H10	3.6748	1.0864	3.4699	3.4699	3.4699	2.1601	2.1601	2.1601	4.7612		4.1870	4.0945	4.1870	4.0945	4.1870	4.0945	2.4584	2.4991	2.4584	2.4991	2.4584	2.4991
H11	2.1616	3.3042	1.0859	2.7816	3.4493	2.1856	3.9227	3.4438	2.4584	4.1870		1.7380	3.7409	2.5500	3.7409	4.2843	2.8608	2.3214	4.8998	4.2928	3.6415	4.4781
H12	2.1572	3.2206	1.0863	3.4480	2.7148	2.1855	3.2255	3.9402	2.4991	4.0945	1.7380		4.2842	3.7219	2.5500	3.7219	2.3214	2.9320	4.2928	3.2349	4.4781	4.8258
H13	2.1616	3.3042	3.4493	1.0859	2.7816	3.9227	3.4438	2.1856	2.4584	4.1870	3.7409	4.2842		1.7380	3.7409	2.5500	4.8998	4.2928	3.6415	4.4781	2.8608	2.3214
H14	2.1572	3.2206	2.7148	1.0863	3.4480	3.2255	3.9402	2.1855	2.4991	4.0945	2.5500	3.7219	1.7380		4.2843	3.7219	4.2928	3.2349	4.4781	4.8258	2.3214	2.9320
H15	2.1616	3.3042	2.7816	3.4493	1.0859	3.4438	2.1856	3.9227	2.4584	4.1870	3.7409	2.5500	3.7409	4.2843		1.7380	3.6415	4.4781	2.8608	2.3214	4.8998	4.2928
H16	2.1572	3.2206	3.4480	2.7148	1.0863	3.9402	2.1855	3.2255	2.4991	4.0945	4.2843	3.7219	2.5500	3.7219	1.7380		4.4781	4.8258	2.3214	2.9320	4.2928	3.2349
H17	3.3042	2.1616	2.1856	3.9227	3.4438	1.0859	2.7816	3.4493	4.1870	2.4584	2.8608	2.3214	4.8998	4.2928	3.6415	4.4781		1.7380	3.7409	2.5500	3.7409	4.2843
H18	3.2206	2.1572	2.1855	3.2255	3.9402	1.0863	3.4480	2.7148	4.0945	2.4991	2.3214	2.9320	4.2928	3.2349	4.4781	4.8258	1.7380		4.2842	3.7219	2.5500	3.7219
H19	3.3042	2.1616	3.9227	3.4438	2.1856	3.4493	1.0859	2.7816	4.1870	2.4584	4.8998	4.2928	3.6415	4.4781	2.8608	2.3214	3.7409	4.2842		1.7380	3.7409	2.5500
H20	3.2206	2.1572	3.2255	3.9402	2.1855	2.7148	1.0863	3.4480	4.0945	2.4991	4.2928	3.2349	4.4781	4.8258	2.3214	2.9320	2.5500	3.7219	1.7380		4.2843	3.7219
H21	3.3042	2.1616	3.4438	2.1856	3.9227	2.7816	3.4493	1.0859	4.1870	2.4584	3.6415	4.4781	2.8608	2.3214	4.8998	4.2928	3.7409	2.5500	3.7409	4.2843		1.7380
H22	3.2206	2.1572	3.9402	2.1855	3.2255	3.4480	2.7148	1.0863	4.0945	2.4991	4.4781	4.8258	2.3214	2.9320	4.2928	3.2349	4.2843	3.7219	2.5500	3.7219	1.7380

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	109.652	C1	C3	H11	109.936
C1	C3	H12	109.561	C1	C4	C8	109.652
C1	C4	H13	109.936	C1	C4	H14	109.561
C1	C5	C7	109.652	C1	C5	H15	109.936
C1	C5	H17	71.821	C2	C6	C3	109.652
C2	C6	H17	109.936	C2	C6	H18	109.561
C2	C7	C5	109.652	C2	C7	H19	109.936
C2	C7	H20	109.561	C2	C8	C4	109.652
C2	C8	H21	109.936	C2	C8	H22	109.561
C3	C1	C4	109.149	C3	C1	C5	109.149
C3	C1	H9	109.792	C3	C6	H17	110.694
C3	C6	H18	110.661	C4	C1	C5	109.149
C4	C1	H9	109.792	C4	C8	H21	110.694
C4	C8	H22	110.661	C5	C1	H9	109.792
C5	C7	H19	110.694	C5	C7	H20	110.661
C6	C2	C7	109.149	C6	C2	C8	109.149
C6	C2	H10	109.792	C6	C3	H11	110.694
C6	C3	H12	110.661	C7	C2	C8	109.149
C7	C2	H10	109.792	C7	C5	H15	110.694
C7	C5	H16	110.661	C8	C2	H10	109.792
C8	C4	H13	110.694	C8	C4	H14	110.661
H11	C3	H12	106.283	H13	C4	H14	106.283
H15	C5	H16	106.283	H17	C6	H18	106.283
H19	C7	H20	106.283	H21	C8	H22	106.283

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.278
2	C	-0.278
3	C	-0.400
4	C	-0.400
5	C	-0.400
6	C	-0.400
7	C	-0.400
8	C	-0.400
9	H	0.201
10	H	0.201
11	H	0.215
12	H	0.211
13	H	0.215
14	H	0.211
15	H	0.215
16	H	0.211
17	H	0.215
18	H	0.211
19	H	0.215
20	H	0.211
21	H	0.215
22	H	0.211

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	-52.438	0.000	0.000
y	0.000	-52.438	0.000
z	0.000	0.000	-52.670

Traceless
	x	y	z
x	0.116	0.000	0.000
y	0.000	0.116	0.000
z	0.000	0.000	-0.233

Polar
3z²-r²	-0.466
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	11.502	0.000	0.000
y	0.000	11.502	0.000
z	0.000	0.000	11.571

<r²> (average value of r²) Å²

<r²>	232.685
(<r²>)^1/2	15.254

Conformer 2 (D3)

Jump to S1C1

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-311.155140
Energy at 298.15K	-311.172917
HF Energy	-311.155140
Nuclear repulsion energy	413.485842

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	2906	0.00
2	A₁	3188	2883	0.00
3	A₁	3178	2874	0.00
4	A₁	1666	1507	0.00
5	A₁	1501	1358	0.00
6	A₁	1377	1246	0.00
7	A₁	1100	995	0.00
8	A₁	1009	912	0.00
9	A₁	838	757	0.00
10	A₁	679	614	0.00
11	A₁	40	36	0.00
12	A₂	3215	2907	9.99
13	A₂	3198	2892	282.64
14	A₂	3166	2864	23.13
15	A₂	1635	1479	1.74
16	A₂	1509	1365	0.27
17	A₂	1232	1114	0.01
18	A₂	1074	972	1.65
19	A₂	854	773	0.18
20	A₂	847	766	0.68
21	E	3226	2917	176.85
21	E	3226	2917	176.85
22	E	3195	2890	18.67
22	E	3195	2890	18.67
23	E	3186	2882	100.23
23	E	3186	2882	100.23
24	E	3168	2866	1.28
24	E	3168	2866	1.28
25	E	1643	1486	6.31
25	E	1643	1486	6.31
26	E	1619	1464	0.03
26	E	1619	1464	0.03
27	E	1514	1369	0.01
27	E	1514	1369	0.01
28	E	1487	1345	0.02
28	E	1487	1345	0.02
29	E	1464	1324	0.00
29	E	1464	1324	0.00
30	E	1429	1292	3.16
30	E	1429	1292	3.16
31	E	1376	1245	0.16
31	E	1376	1245	0.16
32	E	1261	1141	0.00
32	E	1261	1141	0.00
33	E	1216	1100	0.06
33	E	1216	1100	0.06
34	E	1151	1041	0.03
34	E	1151	1041	0.03
35	E	1033	934	0.01
35	E	1033	934	0.01
36	E	934	845	1.83
36	E	934	845	1.83
37	E	890	805	0.47
37	E	890	805	0.47
38	E	545	493	0.00
38	E	545	493	0.00
39	E	402	363	0.05
39	E	402	363	0.05
40	E	295	267	0.00
40	E	295	267	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48294.1 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 43677.2 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 HF/6-311G*

A	B	C
0.08170	0.07871	0.07871

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

Geometric Data calculated at HF/6-311G*

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	0.731	2.033	1.169
H12	-1.042	1.932	1.204
H13	1.395	-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	-0.731	2.033	-1.169
H18	1.042	1.932	-1.204
H19	-1.395	-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		2.5789	1.5295	1.5295	1.5295	2.5082	2.5082	2.5082	1.1050	3.6839	2.1635	2.1969	2.1635	2.1969	2.1635	2.1969	3.2724	3.3222	3.2724	3.3222	3.2724	3.3222
C2	2.5789		2.5082	2.5082	2.5082	1.5295	1.5295	1.5295	3.6839	1.1050	3.2724	3.3222	3.2724	3.3222	3.2724	3.3222	2.1635	2.1969	2.1635	2.1969	2.1635	2.1969
C3	1.5295	2.5082		2.4893	2.4893	1.5470	2.8270	3.0086	2.1719	3.4720	1.1061	1.1468	3.4525	2.7800	2.7455	3.4909	2.1196	2.3345	3.8608	3.2375	3.4680	4.0458
C4	1.5295	2.5082	2.4893		2.4893	2.8270	3.0086	1.5470	2.1719	3.4720	2.7455	3.4909	1.1061	1.1468	3.4525	2.7800	3.8608	3.2375	3.4680	4.0458	2.1196	2.3345
C5	1.5295	2.5082	2.4893	2.4893		3.0086	1.5470	2.8270	2.1719	3.4720	3.4525	2.7800	2.7455	3.4909	1.1061	1.1468	3.4680	4.0458	2.1196	2.3345	3.8608	3.2375
C6	2.5082	1.5295	1.5470	2.8270	3.0086		2.4893	2.4893	3.4720	2.1719	2.1196	2.3345	3.8608	3.2375	3.4680	4.0458	1.1061	1.1468	3.4525	2.7800	2.7455	3.4909
C7	2.5082	1.5295	2.8270	3.0086	1.5470	2.4893		2.4893	3.4720	2.1719	3.8608	3.2375	3.4680	4.0458	2.1196	2.3345	2.7455	3.4909	1.1061	1.1468	3.4525	2.7800
C8	2.5082	1.5295	3.0086	1.5470	2.8270	2.4893	2.4893		3.4720	2.1719	3.4680	4.0458	2.1196	2.3345	3.8608	3.2375	3.4525	2.7800	2.7455	3.4909	1.1061	1.1468
H9	1.1050	3.6839	2.1719	2.1719	2.1719	3.4720	3.4720	3.4720		4.7889	2.4836	2.4972	2.4836	2.4972	2.4836	2.4972	4.1668	4.2153	4.1668	4.2153	4.1668	4.2153
H10	3.6839	1.1050	3.4720	3.4720	3.4720	2.1719	2.1719	2.1719	4.7889		4.1668	4.2153	4.1668	4.2153	4.1668	4.2153	2.4836	2.4972	2.4836	2.4972	2.4836	2.4972
H11	2.1635	3.2724	1.1061	2.7455	3.4525	2.1196	3.8608	3.4680	2.4836	4.1668		1.7761	3.7414	2.5569	3.7414	4.3321	2.7572	2.3952	4.8519	4.3110	3.6392	4.5853
H12	2.1969	3.3222	1.1468	3.4909	2.7800	2.3345	3.2375	4.0458	2.4972	4.2153	1.7761		4.3321	3.8023	2.5569	3.8023	2.3952	3.1844	4.3110	3.3337	4.5853	5.0060
H13	2.1635	3.2724	3.4525	1.1061	2.7455	3.8608	3.4680	2.1196	2.4836	4.1668	3.7414	4.3321		1.7761	3.7414	2.5569	4.8519	4.3110	3.6392	4.5853	2.7572	2.3952
H14	2.1969	3.3222	2.7800	1.1468	3.4909	3.2375	4.0458	2.3345	2.4972	4.2153	2.5569	3.8023	1.7761		4.3321	3.8023	4.3110	3.3337	4.5853	5.0060	2.3952	3.1844
H15	2.1635	3.2724	2.7455	3.4525	1.1061	3.4680	2.1196	3.8608	2.4836	4.1668	3.7414	2.5569	3.7414	4.3321		1.7761	3.6392	4.5853	2.7572	2.3952	4.8519	4.3110
H16	2.1969	3.3222	3.4909	2.7800	1.1468	4.0458	2.3345	3.2375	2.4972	4.2153	4.3321	3.8023	2.5569	3.8023	1.7761		4.5853	5.0060	2.3952	3.1844	4.3110	3.3337
H17	3.2724	2.1635	2.1196	3.8608	3.4680	1.1061	2.7455	3.4525	4.1668	2.4836	2.7572	2.3952	4.8519	4.3110	3.6392	4.5853		1.7761	3.7414	2.5569	3.7414	4.3321
H18	3.3222	2.1969	2.3345	3.2375	4.0458	1.1468	3.4909	2.7800	4.2153	2.4972	2.3952	3.1844	4.3110	3.3337	4.5853	5.0060	1.7761		4.3321	3.8023	2.5569	3.8023
H19	3.2724	2.1635	3.8608	3.4680	2.1196	3.4525	1.1061	2.7455	4.1668	2.4836	4.8519	4.3110	3.6392	4.5853	2.7572	2.3952	3.7414	4.3321		1.7761	3.7414	2.5569
H20	3.3222	2.1969	3.2375	4.0458	2.3345	2.7800	1.1468	3.4909	4.2153	2.4972	4.3110	3.3337	4.5853	5.0060	2.3952	3.1844	2.5569	3.8023	1.7761		4.3321	3.8023
H21	3.2724	2.1635	3.4680	2.1196	3.8608	2.7455	3.4525	1.1061	4.1668	2.4836	3.6392	4.5853	2.7572	2.3952	4.8519	4.3110	3.7414	2.5569	3.7414	4.3321		1.7761
H22	3.3222	2.1969	4.0458	2.3345	3.2375	3.4909	2.7800	1.1468	4.2153	2.4972	4.5853	5.0060	2.3952	3.1844	4.3110	3.3337	4.3321	3.8023	2.5569	3.8023	1.7761

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	109.223	C1	C3	H11	109.288
C1	C3	H12	109.512	C1	C4	C8	109.223
C1	C4	H13	109.288	C1	C4	H14	109.512
C1	C5	C7	109.223	C1	C5	H15	109.288
C1	C5	H17	69.830	C2	C6	C3	109.223
C2	C6	H17	109.288	C2	C6	H18	109.512
C2	C7	C5	109.223	C2	C7	H19	109.288
C2	C7	H20	109.512	C2	C8	C4	109.223
C2	C8	H21	109.288	C2	C8	H22	109.512
C3	C1	C4	108.929	C3	C1	C5	108.929
C3	C1	H9	110.008	C3	C6	H17	104.831
C3	C6	H18	119.394	C4	C1	C5	108.929
C4	C1	H9	110.008	C4	C8	H21	104.831
C4	C8	H22	119.394	C5	C1	H9	110.008
C5	C7	H19	104.831	C5	C7	H20	119.394
C6	C2	C7	108.929	C6	C2	C8	108.929
C6	C2	H10	110.008	C6	C3	H11	104.831
C6	C3	H12	119.394	C7	C2	C8	108.929
C7	C2	H10	110.008	C7	C5	H15	104.831
C7	C5	H16	119.394	C8	C2	H10	110.008
C8	C4	H13	104.831	C8	C4	H14	119.394
H11	C3	H12	104.052	H13	C4	H14	104.052
H15	C5	H16	104.052	H17	C6	H18	104.052
H19	C7	H20	104.052	H21	C8	H22	104.052

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.278
2	C	-0.278
3	C	-0.400
4	C	-0.400
5	C	-0.400
6	C	-0.400
7	C	-0.400
8	C	-0.400
9	H	0.201
10	H	0.201
11	H	0.214
12	H	0.211
13	H	0.214
14	H	0.211
15	H	0.214
16	H	0.211
17	H	0.214
18	H	0.211
19	H	0.214
20	H	0.211
21	H	0.214
22	H	0.211

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	-52.440	0.000	0.000
y	0.000	-52.440	0.000
z	0.000	0.000	-52.665

Traceless
	x	y	z
x	0.113	0.000	0.000
y	0.000	0.113	0.000
z	0.000	0.000	-0.225

Polar
3z²-r²	-0.450
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	11.500	0.000	0.000
y	0.000	11.500	0.000
z	0.000	0.000	11.572

<r²> (average value of r²) Å²

<r²>	232.688
(<r²>)^1/2	15.254

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

using model chemistry: HF/6-311G*

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: HF/6-311G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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