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 BLYP/STO-3G

	hartrees
Energy at 0K	-309.342027
Energy at 298.15K	-309.358797
HF Energy	-309.342027
Nuclear repulsion energy	403.000346

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3332	3083	0.00
2	A₁	3264	3020	0.00
3	A₁	3235	2993	0.00
4	A₁	1649	1526	0.00
5	A₁	1441	1333	0.00
6	A₁	1331	1231	0.00
7	A₁	1084	1003	0.00
8	A₁	989	915	0.00
9	A₁	808	748	0.00
10	A₁	646	598	0.00
11	A₁	88	82	0.00
12	A₂	3341	3091	0.01
13	A₂	3260	3017	21.24
14	A₂	3231	2990	13.70
15	A₂	1633	1510	0.01
16	A₂	1466	1356	3.73
17	A₂	1204	1114	0.00
18	A₂	998	923	0.19
19	A₂	831	769	0.20
20	A₂	826	764	1.14
21	E	3345	3095	13.76
21	E	3345	3095	13.76
22	E	3334	3084	0.01
22	E	3334	3084	0.01
23	E	3235	2993	15.30
23	E	3235	2993	15.30
24	E	3232	2990	0.02
24	E	3232	2990	0.02
25	E	1638	1515	0.72
25	E	1638	1515	0.72
26	E	1626	1504	0.00
26	E	1626	1504	0.00
27	E	1466	1356	6.61
27	E	1466	1356	6.61
28	E	1429	1322	0.01
28	E	1429	1322	0.01
29	E	1411	1306	0.00
29	E	1411	1306	0.00
30	E	1369	1267	2.85
30	E	1369	1267	2.85
31	E	1320	1222	0.02
31	E	1320	1222	0.02
32	E	1221	1130	0.27
32	E	1221	1130	0.27
33	E	1167	1079	0.01
33	E	1167	1079	0.01
34	E	1124	1040	0.00
34	E	1124	1040	0.00
35	E	1006	931	0.00
35	E	1006	931	0.00
36	E	921	852	2.35
36	E	921	852	2.35
37	E	857	793	2.18
37	E	857	793	2.18
38	E	524	485	0.00
38	E	524	485	0.00
39	E	370	342	0.04
39	E	370	342	0.04
40	E	271	250	0.00
40	E	271	250	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48194.1 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 44589.2 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 BLYP/STO-3G

A	B	C
0.07735	0.07479	0.07479

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

Geometric Data calculated at BLYP/STO-3G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.326
C2	0.000	0.000	-1.326
C3	-0.017	1.486	0.794
C4	1.296	-0.728	0.794
C5	-1.278	-0.758	0.794
C6	0.017	1.486	-0.794
C7	-1.296	-0.728	-0.794
C8	1.278	-0.758	-0.794
H9	0.000	0.000	2.440
H10	0.000	0.000	-2.440
H11	0.859	2.036	1.200
H12	-0.932	1.998	1.161
H13	1.334	-1.761	1.200
H14	2.197	-0.192	1.161
H15	-2.192	-0.274	1.200
H16	-1.265	-1.807	1.161
H17	-0.859	2.036	-1.200
H18	0.932	1.998	-1.161
H19	-1.334	-1.761	-1.200
H20	-2.197	-0.192	-1.161
H21	2.192	-0.274	-1.200
H22	1.265	-1.807	-1.161

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		2.6518	1.5785	1.5785	1.5785	2.5888	2.5888	2.5888	1.1141	3.7659	2.2132	2.2114	2.2132	2.2114	2.2132	2.2114	3.3560	3.3236	3.3560	3.3236	3.3560	3.3236
C2	2.6518		2.5888	2.5888	2.5888	1.5785	1.5785	1.5785	3.7659	1.1141	3.3560	3.3236	3.3560	3.3236	3.3560	3.3236	2.2132	2.2114	2.2132	2.2114	2.2132	2.2114
C3	1.5785	2.5888		2.5741	2.5741	1.5880	3.0095	3.0389	2.2178	3.5590	1.1111	1.1111	3.5408	2.8022	2.8277	3.5401	2.2328	2.2326	4.0318	3.3743	3.4580	4.0380
C4	1.5785	2.5888	2.5741		2.5741	3.0095	3.0389	1.5880	2.2178	3.5590	2.8277	3.5401	1.1111	1.1111	3.5408	2.8022	4.0318	3.3743	3.4580	4.0380	2.2328	2.2326
C5	1.5785	2.5888	2.5741	2.5741		3.0389	1.5880	3.0095	2.2178	3.5590	3.5408	2.8022	2.8277	3.5401	1.1111	1.1111	3.4580	4.0380	2.2328	2.2326	4.0318	3.3743
C6	2.5888	1.5785	1.5880	3.0095	3.0389		2.5741	2.5741	3.5590	2.2178	2.2328	2.2326	4.0318	3.3743	3.4580	4.0380	1.1111	1.1111	3.5408	2.8022	2.8277	3.5401
C7	2.5888	1.5785	3.0095	3.0389	1.5880	2.5741		2.5741	3.5590	2.2178	4.0318	3.3743	3.4580	4.0380	2.2328	2.2326	2.8277	3.5401	1.1111	1.1111	3.5408	2.8022
C8	2.5888	1.5785	3.0389	1.5880	3.0095	2.5741	2.5741		3.5590	2.2178	3.4580	4.0380	2.2328	2.2326	4.0318	3.3743	3.5408	2.8022	2.8277	3.5401	1.1111	1.1111
H9	1.1141	3.7659	2.2178	2.2178	2.2178	3.5590	3.5590	3.5590		4.8800	2.5337	2.5494	2.5337	2.5494	2.5337	2.5494	4.2582	4.2224	4.2582	4.2224	4.2582	4.2224
H10	3.7659	1.1141	3.5590	3.5590	3.5590	2.2178	2.2178	2.2178	4.8800		4.2582	4.2224	4.2582	4.2224	4.2582	4.2224	2.5337	2.5494	2.5337	2.5494	2.5337	2.5494
H11	2.2132	3.3560	1.1111	2.8277	3.5408	2.2328	4.0318	3.4580	2.5337	4.2582		1.7917	3.8271	2.5992	3.8271	4.3903	2.9510	2.3622	4.9988	4.4578	3.5886	4.5282
H12	2.2114	3.3236	1.1111	3.5401	2.8022	2.2326	3.3743	4.0380	2.5494	4.2224	1.7917		4.3903	3.8196	2.5992	3.8196	2.3622	2.9777	4.4578	3.4330	4.5282	4.9694
H13	2.2132	3.3560	3.5408	1.1111	2.8277	4.0318	3.4580	2.2328	2.5337	4.2582	3.8271	4.3903		1.7917	3.8271	2.5992	4.9988	4.4578	3.5886	4.5282	2.9510	2.3622
H14	2.2114	3.3236	2.8022	1.1111	3.5401	3.3743	4.0380	2.2326	2.5494	4.2224	2.5992	3.8196	1.7917		4.3903	3.8196	4.4578	3.4330	4.5282	4.9694	2.3622	2.9777
H15	2.2132	3.3560	2.8277	3.5408	1.1111	3.4580	2.2328	4.0318	2.5337	4.2582	3.8271	2.5992	3.8271	4.3903		1.7917	3.5886	4.5282	2.9510	2.3622	4.9988	4.4578
H16	2.2114	3.3236	3.5401	2.8022	1.1111	4.0380	2.2326	3.3743	2.5494	4.2224	4.3903	3.8196	2.5992	3.8196	1.7917		4.5282	4.9694	2.3622	2.9777	4.4578	3.4330
H17	3.3560	2.2132	2.2328	4.0318	3.4580	1.1111	2.8277	3.5408	4.2582	2.5337	2.9510	2.3622	4.9988	4.4578	3.5886	4.5282		1.7917	3.8271	2.5992	3.8271	4.3903
H18	3.3236	2.2114	2.2326	3.3743	4.0380	1.1111	3.5401	2.8022	4.2224	2.5494	2.3622	2.9777	4.4578	3.4330	4.5282	4.9694	1.7917		4.3903	3.8196	2.5992	3.8196
H19	3.3560	2.2132	4.0318	3.4580	2.2328	3.5408	1.1111	2.8277	4.2582	2.5337	4.9988	4.4578	3.5886	4.5282	2.9510	2.3622	3.8271	4.3903		1.7917	3.8271	2.5992
H20	3.3236	2.2114	3.3743	4.0380	2.2326	2.8022	1.1111	3.5401	4.2224	2.5494	4.4578	3.4330	4.5282	4.9694	2.3622	2.9777	2.5992	3.8196	1.7917		4.3903	3.8196
H21	3.3560	2.2132	3.4580	2.2328	4.0318	2.8277	3.5408	1.1111	4.2582	2.5337	3.5886	4.5282	2.9510	2.3622	4.9988	4.4578	3.8271	2.5992	3.8271	4.3903		1.7917
H22	3.3236	2.2114	4.0380	2.2326	3.3743	3.5401	2.8022	1.1111	4.2224	2.5494	4.5282	4.9694	2.3622	2.9777	4.4578	3.4330	4.3903	3.8196	2.5992	3.8196	1.7917

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	109.680	C1	C3	H11	109.518
C1	C3	H12	109.381	C1	C4	C8	109.680
C1	C4	H13	109.518	C1	C4	H14	109.381
C1	C5	C7	109.680	C1	C5	H15	109.518
C1	C5	H17	73.027	C2	C6	C3	109.680
C2	C6	H17	109.518	C2	C6	H18	109.381
C2	C7	C5	109.680	C2	C7	H19	109.518
C2	C7	H20	109.381	C2	C8	C4	109.680
C2	C8	H21	109.518	C2	C8	H22	109.381
C3	C1	C4	109.242	C3	C1	C5	109.242
C3	C1	H9	109.699	C3	C6	H17	110.388
C3	C6	H18	110.369	C4	C1	C5	109.242
C4	C1	H9	109.699	C4	C8	H21	110.388
C4	C8	H22	110.369	C5	C1	H9	109.699
C5	C7	H19	110.388	C5	C7	H20	110.369
C6	C2	C7	109.242	C6	C2	C8	109.242
C6	C2	H10	109.699	C6	C3	H11	110.388
C6	C3	H12	110.369	C7	C2	C8	109.242
C7	C2	H10	109.699	C7	C5	H15	110.388
C7	C5	H16	110.369	C8	C2	H10	109.699
C8	C4	H13	110.388	C8	C4	H14	110.369
H11	C3	H12	107.469	H13	C4	H14	107.469
H15	C5	H16	107.469	H17	C6	H18	107.469
H19	C7	H20	107.469	H21	C8	H22	107.469

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.048
2	C	-0.048
3	C	-0.133
4	C	-0.133
5	C	-0.133
6	C	-0.133
7	C	-0.133
8	C	-0.133
9	H	0.063
10	H	0.063
11	H	0.064
12	H	0.064
13	H	0.064
14	H	0.064
15	H	0.064
16	H	0.064
17	H	0.064
18	H	0.064
19	H	0.064
20	H	0.064
21	H	0.064
22	H	0.064

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	-47.973	0.000	0.000
y	0.000	-47.973	0.000
z	0.000	0.000	-48.089

Traceless
	x	y	z
x	0.058	0.000	0.000
y	0.000	0.058	0.000
z	0.000	0.000	-0.116

Polar
3z²-r²	-0.232
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	6.488	0.000	0.000
y	0.000	6.488	0.000
z	0.000	0.000	6.640

<r²> (average value of r²) Å²

<r²>	240.384
(<r²>)^1/2	15.504

Conformer 2 (D3)

Jump to S1C1

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-309.342027
Energy at 298.15K	-309.358799
HF Energy	-309.342027
Nuclear repulsion energy	403.004843

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3332	3083	0.00
2	A₁	3264	3020	0.00
3	A₁	3235	2993	0.00
4	A₁	1649	1526	0.00
5	A₁	1441	1333	0.00
6	A₁	1331	1231	0.00
7	A₁	1084	1003	0.00
8	A₁	989	915	0.00
9	A₁	808	748	0.00
10	A₁	646	598	0.00
11	A₁	89	82	0.00
12	A₂	3341	3091	0.01
13	A₂	3260	3016	21.28
14	A₂	3231	2990	13.64
15	A₂	1633	1511	0.01
16	A₂	1466	1356	3.73
17	A₂	1204	1114	0.00
18	A₂	998	923	0.19
19	A₂	831	769	0.21
20	A₂	826	764	1.13
21	E	3345	3095	13.76
21	E	3345	3095	13.76
22	E	3334	3084	0.01
22	E	3334	3084	0.01
23	E	3236	2994	15.31
23	E	3236	2994	15.31
24	E	3232	2990	0.02
24	E	3232	2990	0.02
25	E	1638	1515	0.71
25	E	1638	1515	0.71
26	E	1626	1504	0.00
26	E	1626	1504	0.00
27	E	1466	1356	6.61
27	E	1466	1356	6.61
28	E	1429	1323	0.01
28	E	1429	1323	0.01
29	E	1411	1306	0.00
29	E	1411	1306	0.00
30	E	1369	1267	2.84
30	E	1369	1267	2.84
31	E	1320	1222	0.02
31	E	1320	1222	0.02
32	E	1221	1130	0.27
32	E	1221	1130	0.27
33	E	1167	1079	0.01
33	E	1167	1079	0.01
34	E	1124	1040	0.00
34	E	1124	1040	0.00
35	E	1006	931	0.00
35	E	1006	931	0.00
36	E	921	852	2.35
36	E	921	852	2.36
37	E	857	793	2.17
37	E	857	793	2.17
38	E	524	485	0.00
38	E	524	485	0.00
39	E	370	342	0.04
39	E	370	342	0.04
40	E	271	251	0.00
40	E	271	251	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48195.1 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 44590.2 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 BLYP/STO-3G

A	B	C
0.07735	0.07479	0.07479

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

Geometric Data calculated at BLYP/STO-3G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.307
C2	0.000	0.000	-1.307
C3	-0.108	1.455	0.776
C4	1.314	-0.634	0.776
C5	-1.206	-0.821	0.776
C6	0.108	1.455	-0.776
C7	-1.314	-0.634	-0.776
C8	1.206	-0.821	-0.776
H9	0.000	0.000	2.424
H10	0.000	0.000	-2.424
H11	0.740	2.060	1.183
H12	-1.049	1.956	1.217
H13	1.414	-1.671	1.183
H14	2.219	-0.069	1.217
H15	-2.154	-0.389	1.183
H16	-1.170	-1.887	1.217
H17	-0.740	2.060	-1.183
H18	1.049	1.956	-1.217
H19	-1.414	-1.671	-1.183
H20	-2.219	-0.069	-1.217
H21	2.154	-0.389	-1.183
H22	1.170	-1.887	-1.217

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		2.6139	1.5525	1.5525	1.5525	2.5432	2.5432	2.5432	1.1173	3.7311	2.1921	2.2219	2.1921	2.2219	2.1921	2.2219	3.3149	3.3612	3.3149	3.3612	3.3149	3.3612
C2	2.6139		2.5432	2.5432	2.5432	1.5525	1.5525	1.5525	3.7311	1.1173	3.3149	3.3612	3.3149	3.3612	3.3149	3.3612	2.1921	2.2219	2.1921	2.2219	2.1921	2.2219
C3	1.5525	2.5432		2.5270	2.5270	1.5673	2.8682	3.0525	2.2011	3.5172	1.1184	1.1539	3.5003	2.8166	2.7837	3.5341	2.1454	2.3587	3.9131	3.2788	3.5148	4.0955
C4	1.5525	2.5432	2.5270		2.5270	2.8682	3.0525	1.5673	2.2011	3.5172	2.7837	3.5341	1.1184	1.1539	3.5003	2.8166	3.9131	3.2788	3.5148	4.0955	2.1454	2.3587
C5	1.5525	2.5432	2.5270	2.5270		3.0525	1.5673	2.8682	2.2011	3.5172	3.5003	2.8166	2.7837	3.5341	1.1184	1.1539	3.5148	4.0955	2.1454	2.3587	3.9131	3.2788
C6	2.5432	1.5525	1.5673	2.8682	3.0525		2.5270	2.5270	3.5172	2.2011	2.1454	2.3587	3.9131	3.2788	3.5148	4.0955	1.1184	1.1539	3.5003	2.8166	2.7837	3.5341
C7	2.5432	1.5525	2.8682	3.0525	1.5673	2.5270		2.5270	3.5172	2.2011	3.9131	3.2788	3.5148	4.0955	2.1454	2.3587	2.7837	3.5341	1.1184	1.1539	3.5003	2.8166
C8	2.5432	1.5525	3.0525	1.5673	2.8682	2.5270	2.5270		3.5172	2.2011	3.5148	4.0955	2.1454	2.3587	3.9131	3.2788	3.5003	2.8166	2.7837	3.5341	1.1184	1.1539
H9	1.1173	3.7311	2.2011	2.2011	2.2011	3.5172	3.5172	3.5172		4.8484	2.5162	2.5272	2.5162	2.5272	2.5162	2.5272	4.2191	4.2644	4.2191	4.2644	4.2191	4.2644
H10	3.7311	1.1173	3.5172	3.5172	3.5172	2.2011	2.2011	2.2011	4.8484		4.2191	4.2644	4.2191	4.2644	4.2191	4.2644	2.5162	2.5272	2.5162	2.5272	2.5162	2.5272
H11	2.1921	3.3149	1.1184	2.7837	3.5003	2.1454	3.9131	3.5148	2.5162	4.2191		1.7930	3.7908	2.5924	3.7908	4.3846	2.7907	2.4216	4.9144	4.3643	3.6863	4.6388
H12	2.2219	3.3612	1.1539	3.5341	2.8166	2.3587	3.2788	4.0955	2.5272	4.2644	1.7930		4.3846	3.8453	2.5924	3.8453	2.4216	3.2136	4.3643	3.3754	4.6388	5.0614
H13	2.1921	3.3149	3.5003	1.1184	2.7837	3.9131	3.5148	2.1454	2.5162	4.2191	3.7908	4.3846		1.7930	3.7908	2.5924	4.9144	4.3643	3.6863	4.6388	2.7907	2.4216
H14	2.2219	3.3612	2.8166	1.1539	3.5341	3.2788	4.0955	2.3587	2.5272	4.2644	2.5924	3.8453	1.7930		4.3846	3.8453	4.3643	3.3754	4.6388	5.0614	2.4216	3.2136
H15	2.1921	3.3149	2.7837	3.5003	1.1184	3.5148	2.1454	3.9131	2.5162	4.2191	3.7908	2.5924	3.7908	4.3846		1.7930	3.6863	4.6388	2.7907	2.4216	4.9144	4.3643
H16	2.2219	3.3612	3.5341	2.8166	1.1539	4.0955	2.3587	3.2788	2.5272	4.2644	4.3846	3.8453	2.5924	3.8453	1.7930		4.6388	5.0614	2.4216	3.2136	4.3643	3.3754
H17	3.3149	2.1921	2.1454	3.9131	3.5148	1.1184	2.7837	3.5003	4.2191	2.5162	2.7907	2.4216	4.9144	4.3643	3.6863	4.6388		1.7930	3.7908	2.5924	3.7908	4.3846
H18	3.3612	2.2219	2.3587	3.2788	4.0955	1.1539	3.5341	2.8166	4.2644	2.5272	2.4216	3.2136	4.3643	3.3754	4.6388	5.0614	1.7930		4.3846	3.8453	2.5924	3.8453
H19	3.3149	2.1921	3.9131	3.5148	2.1454	3.5003	1.1184	2.7837	4.2191	2.5162	4.9144	4.3643	3.6863	4.6388	2.7907	2.4216	3.7908	4.3846		1.7930	3.7908	2.5924
H20	3.3612	2.2219	3.2788	4.0955	2.3587	2.8166	1.1539	3.5341	4.2644	2.5272	4.3643	3.3754	4.6388	5.0614	2.4216	3.2136	2.5924	3.8453	1.7930		4.3846	3.8453
H21	3.3149	2.1921	3.5148	2.1454	3.9131	2.7837	3.5003	1.1184	4.2191	2.5162	3.6863	4.6388	2.7907	2.4216	4.9144	4.3643	3.7908	2.5924	3.7908	4.3846		1.7930
H22	3.3612	2.2219	4.0955	2.3587	3.2788	3.5341	2.8166	1.1539	4.2644	2.5272	4.6388	5.0614	2.4216	3.2136	4.3643	3.3754	4.3846	3.8453	2.5924	3.8453	1.7930

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	109.207	C1	C3	H11	109.237
C1	C3	H12	109.484	C1	C4	C8	109.207
C1	C4	H13	109.237	C1	C4	H14	109.484
C1	C5	C7	109.207	C1	C5	H15	109.237
C1	C5	H17	69.762	C2	C6	C3	109.207
C2	C6	H17	109.237	C2	C6	H18	109.484
C2	C7	C5	109.207	C2	C7	H19	109.237
C2	C7	H20	109.484	C2	C8	C4	109.207
C2	C8	H21	109.237	C2	C8	H22	109.484
C3	C1	C4	108.946	C3	C1	C5	108.946
C3	C1	H9	109.991	C3	C6	H17	104.794
C3	C6	H18	119.396	C4	C1	C5	108.946
C4	C1	H9	109.991	C4	C8	H21	104.794
C4	C8	H22	119.396	C5	C1	H9	109.991
C5	C7	H19	104.794	C5	C7	H20	119.396
C6	C2	C7	108.946	C6	C2	C8	108.946
C6	C2	H10	109.991	C6	C3	H11	104.794
C6	C3	H12	119.396	C7	C2	C8	108.946
C7	C2	H10	109.991	C7	C5	H15	104.794
C7	C5	H16	119.396	C8	C2	H10	109.991
C8	C4	H13	104.794	C8	C4	H14	119.396
H11	C3	H12	104.185	H13	C4	H14	104.185
H15	C5	H16	104.185	H17	C6	H18	104.185
H19	C7	H20	104.185	H21	C8	H22	104.185

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.048
2	C	-0.048
3	C	-0.133
4	C	-0.133
5	C	-0.133
6	C	-0.133
7	C	-0.133
8	C	-0.133
9	H	0.063
10	H	0.063
11	H	0.064
12	H	0.064
13	H	0.064
14	H	0.064
15	H	0.064
16	H	0.064
17	H	0.064
18	H	0.064
19	H	0.064
20	H	0.064
21	H	0.064
22	H	0.064

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	-47.973	0.000	0.000
y	0.000	-47.973	0.000
z	0.000	0.000	-48.089

Traceless
	x	y	z
x	0.058	0.000	0.000
y	0.000	0.058	0.000
z	0.000	0.000	-0.116

Polar
3z²-r²	-0.232
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	6.488	0.000	0.000
y	0.000	6.488	0.000
z	0.000	0.000	6.640

<r²> (average value of r²) Å²

<r²>	240.378
(<r²>)^1/2	15.504

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

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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