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 PBEPBE/6-31G*

	hartrees
Energy at 0K	-312.845615
Energy at 298.15K	-312.862748
HF Energy	-312.845615
Nuclear repulsion energy	410.233508

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3004	2961	0.00
2	A₁	2998	2955	0.00
3	A₁	2974	2932	0.00
4	A₁	1504	1483	0.00
5	A₁	1332	1313	0.00
6	A₁	1234	1217	0.00
7	A₁	1025	1010	0.00
8	A₁	902	889	0.00
9	A₁	785	774	0.00
10	A₁	622	613	0.00
11	A₁	72	71	0.00
12	A₂	3024	2980	1.33
13	A₂	2990	2947	175.41
14	A₂	2966	2924	21.54
15	A₂	1479	1458	1.39
16	A₂	1343	1324	2.07
17	A₂	1115	1100	0.01
18	A₂	969	955	0.77
19	A₂	795	784	0.31
20	A₂	781	770	0.09
21	E	3030	2986	91.22
21	E	3030	2986	91.21
22	E	3005	2962	2.17
22	E	3005	2962	2.17
23	E	2981	2939	82.74
23	E	2981	2939	82.71
24	E	2970	2927	0.61
24	E	2970	2927	0.61
25	E	1482	1461	6.94
25	E	1482	1461	6.93
26	E	1462	1441	0.03
26	E	1462	1441	0.03
27	E	1355	1336	0.37
27	E	1355	1336	0.37
28	E	1325	1306	0.04
28	E	1325	1306	0.04
29	E	1301	1283	0.00
29	E	1301	1283	0.00
30	E	1274	1256	2.86
30	E	1274	1256	2.86
31	E	1229	1212	0.03
31	E	1229	1212	0.03
32	E	1138	1122	0.05
32	E	1138	1122	0.05
33	E	1092	1076	0.02
33	E	1092	1076	0.02
34	E	1056	1041	0.05
34	E	1056	1041	0.05
35	E	953	940	0.00
35	E	953	940	0.00
36	E	870	857	1.41
36	E	869	857	1.41
37	E	818	806	1.15
37	E	818	806	1.15
38	E	494	487	0.01
38	E	494	487	0.01
39	E	367	361	0.04
39	E	367	361	0.04
40	E	278	274	0.00
40	E	278	274	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44435.7 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 43800.2 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 PBEPBE/6-31G*

A	B	C
0.08057	0.07764	0.07764

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.300
C2	0.000	0.000	-1.300
C3	-0.036	1.453	0.779
C4	1.276	-0.695	0.779
C5	-1.240	-0.757	0.779
C6	0.036	1.453	-0.779
C7	-1.276	-0.695	-0.779
C8	1.240	-0.757	-0.779
H9	0.000	0.000	2.406
H10	0.000	0.000	-2.406
H11	0.806	2.025	1.211
H12	-0.962	1.945	1.129
H13	1.351	-1.710	1.211
H14	2.165	-0.140	1.129
H15	-2.157	-0.315	1.211
H16	-1.204	-1.805	1.129
H17	-0.806	2.025	-1.211
H18	0.962	1.945	-1.129
H19	-1.351	-1.710	-1.211
H20	-2.165	-0.140	-1.129
H21	2.157	-0.315	-1.211
H22	1.204	-1.805	-1.129

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		2.6005	1.5437	1.5437	1.5437	2.5368	2.5368	2.5368	1.1058	3.7062	2.1812	2.1765	2.1812	2.1765	2.1812	2.1765	3.3250	3.2574	3.3250	3.2574	3.3250	3.2574
C2	2.6005		2.5368	2.5368	2.5368	1.5437	1.5437	1.5437	3.7062	1.1058	3.3250	3.2574	3.3250	3.2574	3.3250	3.2574	2.1812	2.1765	2.1812	2.1765	2.1812	2.1765
C3	1.5437	2.5368		2.5169	2.5169	1.5599	2.9293	2.9899	2.1813	3.5009	1.1053	1.1056	3.4803	2.7391	2.7944	3.4787	2.2092	2.2088	3.9615	3.2731	3.4482	3.9740
C4	1.5437	2.5368	2.5169		2.5169	2.9293	2.9899	1.5599	2.1813	3.5009	2.7944	3.4787	1.1053	1.1056	3.4803	2.7391	3.9615	3.2731	3.4482	3.9740	2.2092	2.2088
C5	1.5437	2.5368	2.5169	2.5169		2.9899	1.5599	2.9293	2.1813	3.5009	3.4803	2.7391	2.7944	3.4787	1.1053	1.1056	3.4482	3.9740	2.2092	2.2088	3.9615	3.2731
C6	2.5368	1.5437	1.5599	2.9293	2.9899		2.5169	2.5169	3.5009	2.1813	2.2092	2.2088	3.9615	3.2731	3.4482	3.9740	1.1053	1.1056	3.4803	2.7391	2.7944	3.4787
C7	2.5368	1.5437	2.9293	2.9899	1.5599	2.5169		2.5169	3.5009	2.1813	3.9615	3.2731	3.4482	3.9740	2.2092	2.2088	2.7944	3.4787	1.1053	1.1056	3.4803	2.7391
C8	2.5368	1.5437	2.9899	1.5599	2.9293	2.5169	2.5169		3.5009	2.1813	3.4482	3.9740	2.2092	2.2088	3.9615	3.2731	3.4803	2.7391	2.7944	3.4787	1.1053	1.1056
H9	1.1058	3.7062	2.1813	2.1813	2.1813	3.5009	3.5009	3.5009		4.8120	2.4855	2.5175	2.4855	2.5175	2.4855	2.5175	4.2227	4.1480	4.2227	4.1480	4.2227	4.1480
H10	3.7062	1.1058	3.5009	3.5009	3.5009	2.1813	2.1813	2.1813	4.8120		4.2227	4.1480	4.2227	4.1480	4.2227	4.1480	2.4855	2.5175	2.4855	2.5175	2.4855	2.5175
H11	2.1812	3.3250	1.1053	2.7944	3.4803	2.2092	3.9615	3.4482	2.4855	4.2227		1.7709	3.7748	2.5576	3.7748	4.3261	2.9089	2.3467	4.9464	4.3576	3.6283	4.5062
H12	2.1765	3.2574	1.1056	3.4787	2.7391	2.2088	3.2731	3.9740	2.5175	4.1480	1.7709		4.3261	3.7582	2.5576	3.7582	2.3467	2.9664	4.3576	3.3009	4.5062	4.8841
H13	2.1812	3.3250	3.4803	1.1053	2.7944	3.9615	3.4482	2.2092	2.4855	4.2227	3.7748	4.3261		1.7709	3.7748	2.5576	4.9464	4.3576	3.6283	4.5062	2.9089	2.3467
H14	2.1765	3.2574	2.7391	1.1056	3.4787	3.2731	3.9740	2.2088	2.5175	4.1480	2.5576	3.7582	1.7709		4.3261	3.7582	4.3576	3.3009	4.5062	4.8841	2.3467	2.9664
H15	2.1812	3.3250	2.7944	3.4803	1.1053	3.4482	2.2092	3.9615	2.4855	4.2227	3.7748	2.5576	3.7748	4.3261		1.7709	3.6283	4.5062	2.9089	2.3467	4.9464	4.3576
H16	2.1765	3.2574	3.4787	2.7391	1.1056	3.9740	2.2088	3.2731	2.5175	4.1480	4.3261	3.7582	2.5576	3.7582	1.7709		4.5062	4.8841	2.3467	2.9664	4.3576	3.3009
H17	3.3250	2.1812	2.2092	3.9615	3.4482	1.1053	2.7944	3.4803	4.2227	2.4855	2.9089	2.3467	4.9464	4.3576	3.6283	4.5062		1.7709	3.7748	2.5576	3.7748	4.3261
H18	3.2574	2.1765	2.2088	3.2731	3.9740	1.1056	3.4787	2.7391	4.1480	2.5175	2.3467	2.9664	4.3576	3.3009	4.5062	4.8841	1.7709		4.3261	3.7582	2.5576	3.7582
H19	3.3250	2.1812	3.9615	3.4482	2.2092	3.4803	1.1053	2.7944	4.2227	2.4855	4.9464	4.3576	3.6283	4.5062	2.9089	2.3467	3.7748	4.3261		1.7709	3.7748	2.5576
H20	3.2574	2.1765	3.2731	3.9740	2.2088	2.7391	1.1056	3.4787	4.1480	2.5175	4.3576	3.3009	4.5062	4.8841	2.3467	2.9664	2.5576	3.7582	1.7709		4.3261	3.7582
H21	3.3250	2.1812	3.4482	2.2092	3.9615	2.7944	3.4803	1.1053	4.2227	2.4855	3.6283	4.5062	2.9089	2.3467	4.9464	4.3576	3.7748	2.5576	3.7748	4.3261		1.7709
H22	3.2574	2.1765	3.9740	2.2088	3.2731	3.4787	2.7391	1.1056	4.1480	2.5175	4.5062	4.8841	2.3467	2.9664	4.3576	3.3009	4.3261	3.7582	2.5576	3.7582	1.7709

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	109.643	C1	C3	H11	109.741
C1	C3	H12	109.360	C1	C4	C8	109.643
C1	C4	H13	109.741	C1	C4	H14	109.360
C1	C5	C7	109.643	C1	C5	H15	109.741
C1	C5	H17	72.409	C2	C6	C3	109.643
C2	C6	H17	109.741	C2	C6	H18	109.360
C2	C7	C5	109.643	C2	C7	H19	109.741
C2	C7	H20	109.360	C2	C8	C4	109.643
C2	C8	H21	109.741	C2	C8	H22	109.360
C3	C1	C4	109.213	C3	C1	C5	109.213
C3	C1	H9	109.728	C3	C6	H17	110.821
C3	C6	H18	110.771	C4	C1	C5	109.213
C4	C1	H9	109.728	C4	C8	H21	110.821
C4	C8	H22	110.771	C5	C1	H9	109.728
C5	C7	H19	110.821	C5	C7	H20	110.771
C6	C2	C7	109.213	C6	C2	C8	109.213
C6	C2	H10	109.728	C6	C3	H11	110.821
C6	C3	H12	110.771	C7	C2	C8	109.213
C7	C2	H10	109.728	C7	C5	H15	110.821
C7	C5	H16	110.771	C8	C2	H10	109.728
C8	C4	H13	110.821	C8	C4	H14	110.771
H11	C3	H12	106.448	H13	C4	H14	106.448
H15	C5	H16	106.448	H17	C6	H18	106.448
H19	C7	H20	106.448	H21	C8	H22	106.448

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.113
2	C	-0.113
3	C	-0.291
4	C	-0.291
5	C	-0.291
6	C	-0.291
7	C	-0.291
8	C	-0.291
9	H	0.127
10	H	0.127
11	H	0.144
12	H	0.143
13	H	0.144
14	H	0.143
15	H	0.144
16	H	0.143
17	H	0.144
18	H	0.143
19	H	0.144
20	H	0.143
21	H	0.144
22	H	0.143

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	-51.191	0.000	0.000
y	0.000	-51.191	0.000
z	0.000	0.000	-51.372

Traceless
	x	y	z
x	0.091	0.000	0.000
y	0.000	0.091	0.000
z	0.000	0.000	-0.181

Polar
3z²-r²	-0.362
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	11.738	0.000	0.000
y	0.000	11.738	0.000
z	0.000	0.000	11.714

<r²> (average value of r²) Å²

<r²>	234.941
(<r²>)^1/2	15.328

Conformer 2 (D3)

Jump to S1C1

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-312.845615
Energy at 298.15K	-312.862749
HF Energy	-312.845615
Nuclear repulsion energy	410.243327

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3004	2961	0.00
2	A₁	2998	2955	0.00
3	A₁	2974	2932	0.00
4	A₁	1504	1483	0.00
5	A₁	1332	1313	0.00
6	A₁	1235	1217	0.00
7	A₁	1025	1010	0.00
8	A₁	902	889	0.00
9	A₁	785	774	0.00
10	A₁	622	613	0.00
11	A₁	72	71	0.00
12	A₂	3023	2980	1.53
13	A₂	2990	2948	173.88
14	A₂	2966	2924	22.86
15	A₂	1479	1458	1.39
16	A₂	1343	1324	2.07
17	A₂	1116	1100	0.01
18	A₂	969	955	0.77
19	A₂	795	784	0.31
20	A₂	781	770	0.09
21	E	3029	2986	91.15
21	E	3029	2986	91.16
22	E	3005	2962	2.51
22	E	3005	2962	2.50
23	E	2981	2939	82.42
23	E	2981	2939	82.40
24	E	2970	2927	0.69
24	E	2970	2927	0.69
25	E	1482	1461	6.94
25	E	1482	1461	6.94
26	E	1462	1441	0.03
26	E	1462	1441	0.03
27	E	1355	1336	0.37
27	E	1355	1336	0.37
28	E	1325	1306	0.04
28	E	1325	1306	0.04
29	E	1302	1283	0.00
29	E	1302	1283	0.00
30	E	1274	1256	2.86
30	E	1274	1256	2.86
31	E	1229	1212	0.03
31	E	1229	1212	0.03
32	E	1138	1122	0.05
32	E	1138	1122	0.05
33	E	1092	1076	0.02
33	E	1092	1076	0.02
34	E	1056	1041	0.05
34	E	1056	1041	0.05
35	E	953	940	0.00
35	E	953	940	0.00
36	E	869	857	1.41
36	E	869	857	1.41
37	E	818	806	1.15
37	E	818	806	1.15
38	E	494	487	0.01
38	E	494	487	0.01
39	E	367	361	0.04
39	E	367	361	0.04
40	E	278	274	0.00
40	E	278	274	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44436.0 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 43800.6 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 PBEPBE/6-31G*

A	B	C
0.08058	0.07764	0.07764

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.295
C2	0.000	0.000	-1.295
C3	-0.103	1.438	0.769
C4	1.297	-0.630	0.769
C5	-1.194	-0.808	0.769
C6	0.103	1.438	-0.769
C7	-1.297	-0.630	-0.769
C8	1.194	-0.808	-0.769
H9	0.000	0.000	2.408
H10	0.000	0.000	-2.408
H11	0.741	2.040	1.179
H12	-1.042	1.939	1.204
H13	1.396	-1.662	1.179
H14	2.201	-0.067	1.204
H15	-2.137	-0.378	1.179
H16	-1.158	-1.872	1.204
H17	-0.741	2.040	-1.179
H18	1.042	1.939	-1.204
H19	-1.396	-1.662	-1.179
H20	-2.201	-0.067	-1.204
H21	2.137	-0.378	-1.179
H22	1.158	-1.872	-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		2.5896	1.5347	1.5347	1.5347	2.5176	2.5176	2.5176	1.1135	3.7031	2.1738	2.2034	2.1738	2.2034	2.1738	2.2034	3.2910	3.3306	3.2910	3.3306	3.2910	3.3306
C2	2.5896		2.5176	2.5176	2.5176	1.5347	1.5347	1.5347	3.7031	1.1135	3.2910	3.3306	3.2910	3.3306	3.2910	3.3306	2.1738	2.2034	2.1738	2.2034	2.1738	2.2034
C3	1.5347	2.5176		2.4974	2.4974	1.5519	2.8403	3.0159	2.1832	3.4892	1.1150	1.1501	3.4681	2.7860	2.7578	3.5017	2.1363	2.3362	3.8830	3.2493	3.4806	4.0553
C4	1.5347	2.5176	2.4974		2.4974	2.8403	3.0159	1.5519	2.1832	3.4892	2.7578	3.5017	1.1150	1.1501	3.4681	2.7860	3.8830	3.2493	3.4806	4.0553	2.1363	2.3362
C5	1.5347	2.5176	2.4974	2.4974		3.0159	1.5519	2.8403	2.1832	3.4892	3.4681	2.7860	2.7578	3.5017	1.1150	1.1501	3.4806	4.0553	2.1363	2.3362	3.8830	3.2493
C6	2.5176	1.5347	1.5519	2.8403	3.0159		2.4974	2.4974	3.4892	2.1832	2.1363	2.3362	3.8830	3.2493	3.4806	4.0553	1.1150	1.1501	3.4681	2.7860	2.7578	3.5017
C7	2.5176	1.5347	2.8403	3.0159	1.5519	2.4974		2.4974	3.4892	2.1832	3.8830	3.2493	3.4806	4.0553	2.1363	2.3362	2.7578	3.5017	1.1150	1.1501	3.4681	2.7860
C8	2.5176	1.5347	3.0159	1.5519	2.8403	2.4974	2.4974		3.4892	2.1832	3.4806	4.0553	2.1363	2.3362	3.8830	3.2493	3.4681	2.7860	2.7578	3.5017	1.1150	1.1501
H9	1.1135	3.7031	2.1832	2.1832	2.1832	3.4892	3.4892	3.4892		4.8167	2.4947	2.5093	2.4947	2.5093	2.4947	2.5093	4.1928	4.2307	4.1928	4.2307	4.1928	4.2307
H10	3.7031	1.1135	3.4892	3.4892	3.4892	2.1832	2.1832	2.1832	4.8167		4.1928	4.2307	4.1928	4.2307	4.1928	4.2307	2.4947	2.5093	2.4947	2.5093	2.4947	2.5093
H11	2.1738	3.2910	1.1150	2.7578	3.4681	2.1363	3.8830	3.4806	2.4947	4.1928		1.7867	3.7597	2.5632	3.7597	4.3493	2.7850	2.4043	4.8820	4.3328	3.6548	4.6002
H12	2.2034	3.3306	1.1501	3.5017	2.7860	2.3362	3.2493	4.0553	2.5093	4.2307	1.7867		4.3493	3.8133	2.5632	3.8133	2.4043	3.1858	4.3328	3.3417	4.6002	5.0172
H13	2.1738	3.2910	3.4681	1.1150	2.7578	3.8830	3.4806	2.1363	2.4947	4.1928	3.7597	4.3493		1.7867	3.7597	2.5632	4.8820	4.3328	3.6548	4.6002	2.7850	2.4043
H14	2.2034	3.3306	2.7860	1.1501	3.5017	3.2493	4.0553	2.3362	2.5093	4.2307	2.5632	3.8133	1.7867		4.3493	3.8133	4.3328	3.3417	4.6002	5.0172	2.4043	3.1858
H15	2.1738	3.2910	2.7578	3.4681	1.1150	3.4806	2.1363	3.8830	2.4947	4.1928	3.7597	2.5632	3.7597	4.3493		1.7867	3.6548	4.6002	2.7850	2.4043	4.8820	4.3328
H16	2.2034	3.3306	3.5017	2.7860	1.1501	4.0553	2.3362	3.2493	2.5093	4.2307	4.3493	3.8133	2.5632	3.8133	1.7867		4.6002	5.0172	2.4043	3.1858	4.3328	3.3417
H17	3.2910	2.1738	2.1363	3.8830	3.4806	1.1150	2.7578	3.4681	4.1928	2.4947	2.7850	2.4043	4.8820	4.3328	3.6548	4.6002		1.7867	3.7597	2.5632	3.7597	4.3493
H18	3.3306	2.2034	2.3362	3.2493	4.0553	1.1501	3.5017	2.7860	4.2307	2.5093	2.4043	3.1858	4.3328	3.3417	4.6002	5.0172	1.7867		4.3493	3.8133	2.5632	3.8133
H19	3.2910	2.1738	3.8830	3.4806	2.1363	3.4681	1.1150	2.7578	4.1928	2.4947	4.8820	4.3328	3.6548	4.6002	2.7850	2.4043	3.7597	4.3493		1.7867	3.7597	2.5632
H20	3.3306	2.2034	3.2493	4.0553	2.3362	2.7860	1.1501	3.5017	4.2307	2.5093	4.3328	3.3417	4.6002	5.0172	2.4043	3.1858	2.5632	3.8133	1.7867		4.3493	3.8133
H21	3.2910	2.1738	3.4806	2.1363	3.8830	2.7578	3.4681	1.1150	4.1928	2.4947	3.6548	4.6002	2.7850	2.4043	4.8820	4.3328	3.7597	2.5632	3.7597	4.3493		1.7867
H22	3.3306	2.2034	4.0553	2.3362	3.2493	3.5017	2.7860	1.1501	4.2307	2.5093	4.6002	5.0172	2.4043	3.1858	4.3328	3.3417	4.3493	3.8133	2.5632	3.8133	1.7867

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	109.304	C1	C3	H11	109.215
C1	C3	H12	109.476	C1	C4	C8	109.303
C1	C4	H13	109.215	C1	C4	H14	109.476
C1	C5	C7	109.304	C1	C5	H15	109.215
C1	C5	H17	70.085	C2	C6	C3	109.304
C2	C6	H17	109.215	C2	C6	H18	109.476
C2	C7	C5	109.303	C2	C7	H19	109.215
C2	C7	H20	109.476	C2	C8	C4	109.304
C2	C8	H21	109.215	C2	C8	H22	109.476
C3	C1	C4	108.904	C3	C1	C5	108.904
C3	C1	H9	110.033	C3	C6	H17	105.283
C3	C6	H18	118.933	C4	C1	C5	108.904
C4	C1	H9	110.033	C4	C8	H21	105.283
C4	C8	H22	118.933	C5	C1	H9	110.033
C5	C7	H19	105.283	C5	C7	H20	118.933
C6	C2	C7	108.904	C6	C2	C8	108.904
C6	C2	H10	110.033	C6	C3	H11	105.283
C6	C3	H12	118.933	C7	C2	C8	108.904
C7	C2	H10	110.033	C7	C5	H15	105.283
C7	C5	H16	118.933	C8	C2	H10	110.033
C8	C4	H13	105.283	C8	C4	H14	118.933
H11	C3	H12	104.131	H13	C4	H14	104.131
H15	C5	H16	104.131	H17	C6	H18	104.131
H19	C7	H20	104.131	H21	C8	H22	104.131

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.113
2	C	-0.113
3	C	-0.291
4	C	-0.291
5	C	-0.291
6	C	-0.291
7	C	-0.291
8	C	-0.291
9	H	0.127
10	H	0.127
11	H	0.144
12	H	0.143
13	H	0.144
14	H	0.143
15	H	0.144
16	H	0.143
17	H	0.144
18	H	0.143
19	H	0.144
20	H	0.143
21	H	0.144
22	H	0.143

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	-51.192	0.000	0.000
y	0.000	-51.192	0.000
z	0.000	0.000	-51.373

Traceless
	x	y	z
x	0.090	0.000	0.000
y	0.000	0.090	0.000
z	0.000	0.000	-0.181

Polar
3z²-r²	-0.362
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	11.738	0.000	0.000
y	0.000	11.737	0.000
z	0.000	0.000	11.714

<r²> (average value of r²) Å²

<r²>	234.930
(<r²>)^1/2	15.327

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

using model chemistry: PBEPBE/6-31G*

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: PBEPBE/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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