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/CEP-31G

	hartrees
Energy at 0K	-53.543100
Energy at 298.15K	-53.560369
HF Energy	-53.543100
Nuclear repulsion energy	221.685965

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	2968	0.00
2	A₁	3049	2952	0.00
3	A₁	3025	2930	0.00
4	A₁	1536	1488	0.00
5	A₁	1357	1314	0.00
6	A₁	1259	1219	0.00
7	A₁	1045	1012	0.00
8	A₁	913	884	0.00
9	A₁	780	755	0.00
10	A₁	624	604	0.00
11	A₁	85	82	0.00
12	A₂	3083	2985	9.19
13	A₂	3045	2949	310.15
14	A₂	3013	2918	23.60
15	A₂	1515	1467	4.77
16	A₂	1374	1330	0.09
17	A₂	1132	1096	0.00
18	A₂	983	952	1.31
19	A₂	795	770	1.81
20	A₂	779	754	0.60
21	E	3096	2998	185.59
21	E	3096	2998	185.67
22	E	3061	2964	9.89
22	E	3061	2964	9.89
23	E	3034	2938	142.88
23	E	3034	2938	142.86
24	E	3016	2921	2.67
24	E	3016	2921	2.67
25	E	1515	1467	10.48
25	E	1515	1467	10.49
26	E	1501	1454	0.03
26	E	1501	1454	0.03
27	E	1389	1345	0.05
27	E	1389	1345	0.05
28	E	1352	1309	0.03
28	E	1352	1309	0.03
29	E	1348	1305	0.07
29	E	1348	1305	0.07
30	E	1298	1257	6.08
30	E	1298	1257	6.08
31	E	1259	1219	0.27
31	E	1259	1219	0.27
32	E	1168	1131	0.28
32	E	1168	1131	0.28
33	E	1117	1082	0.15
33	E	1117	1082	0.15
34	E	1077	1043	0.00
34	E	1077	1043	0.00
35	E	972	941	0.03
35	E	972	941	0.03
36	E	875	847	5.46
36	E	875	847	5.46
37	E	825	799	1.92
37	E	825	799	1.92
38	E	502	486	0.02
38	E	502	486	0.02
39	E	368	356	0.00
39	E	368	356	0.00
40	E	276	267	0.00
40	E	276	267	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45273.6 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 43843.0 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/CEP-31G

A	B	C
0.07889	0.07613	0.07613

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.316
C2	0.000	0.000	-1.316
C3	-0.063	1.469	0.787
C4	1.304	-0.679	0.787
C5	-1.240	-0.789	0.787
C6	0.063	1.469	-0.787
C7	-1.304	-0.679	-0.787
C8	1.240	-0.789	-0.787
H9	0.000	0.000	2.422
H10	0.000	0.000	-2.422
H11	0.749	2.065	1.241
H12	-1.015	1.934	1.102
H13	1.414	-1.681	1.241
H14	2.183	-0.088	1.102
H15	-2.163	-0.384	1.241
H16	-1.167	-1.846	1.102
H17	-0.749	2.065	-1.241
H18	1.015	1.934	-1.102
H19	-1.414	-1.681	-1.241
H20	-2.183	-0.088	-1.102
H21	2.163	-0.384	-1.241
H22	1.167	-1.846	-1.102

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		2.6320	1.5627	1.5627	1.5627	2.5657	2.5657	2.5657	1.1056	3.7376	2.1979	2.1948	2.1979	2.1948	2.1979	2.1948	3.3713	3.2588	3.3713	3.2588	3.3713	3.2588
C2	2.6320		2.5657	2.5657	2.5657	1.5627	1.5627	1.5627	3.7376	1.1056	3.3713	3.2588	3.3713	3.2588	3.3713	3.2588	2.1979	2.1948	2.1979	2.1948	2.1979	2.1948
C3	1.5627	2.5657		2.5466	2.5466	1.5784	2.9376	3.0455	2.1988	3.5291	1.1056	1.1055	3.5089	2.7509	2.8366	3.5084	2.2222	2.2245	3.9824	3.2376	3.5358	4.0092
C4	1.5627	2.5657	2.5466		2.5466	2.9376	3.0455	1.5784	2.1988	3.5291	2.8366	3.5084	1.1056	1.1055	3.5089	2.7509	3.9824	3.2376	3.5358	4.0092	2.2222	2.2245
C5	1.5627	2.5657	2.5466	2.5466		3.0455	1.5784	2.9376	2.1988	3.5291	3.5089	2.7509	2.8366	3.5084	1.1056	1.1055	3.5358	4.0092	2.2222	2.2245	3.9824	3.2376
C6	2.5657	1.5627	1.5784	2.9376	3.0455		2.5466	2.5466	3.5291	2.1988	2.2222	2.2245	3.9824	3.2376	3.5358	4.0092	1.1056	1.1055	3.5089	2.7509	2.8366	3.5084
C7	2.5657	1.5627	2.9376	3.0455	1.5784	2.5466		2.5466	3.5291	2.1988	3.9824	3.2376	3.5358	4.0092	2.2222	2.2245	2.8366	3.5084	1.1056	1.1055	3.5089	2.7509
C8	2.5657	1.5627	3.0455	1.5784	2.9376	2.5466	2.5466		3.5291	2.1988	3.5358	4.0092	2.2222	2.2245	3.9824	3.2376	3.5089	2.7509	2.8366	3.5084	1.1056	1.1055
H9	1.1056	3.7376	2.1988	2.1988	2.1988	3.5291	3.5291	3.5291		4.8432	2.4936	2.5518	2.4936	2.5518	2.4936	2.5518	4.2711	4.1461	4.2711	4.1461	4.2711	4.1461
H10	3.7376	1.1056	3.5291	3.5291	3.5291	2.1988	2.1988	2.1988	4.8432		4.2711	4.1461	4.2711	4.1461	4.2711	4.1461	2.4936	2.5518	2.4936	2.5518	2.4936	2.5518
H11	2.1979	3.3713	1.1056	2.8366	3.5089	2.2222	3.9824	3.5358	2.4936	4.2711		1.7747	3.8047	2.5901	3.8047	4.3577	2.8998	2.3625	4.9876	4.3269	3.7628	4.5789
H12	2.1948	3.2588	1.1055	3.5084	2.7509	2.2245	3.2376	4.0092	2.5518	4.1461	1.7747		4.3577	3.7834	2.5901	3.7834	2.3625	2.9974	4.3269	3.2111	4.5789	4.8904
H13	2.1979	3.3713	3.5089	1.1056	2.8366	3.9824	3.5358	2.2222	2.4936	4.2711	3.8047	4.3577		1.7747	3.8047	2.5901	4.9876	4.3269	3.7628	4.5789	2.8998	2.3625
H14	2.1948	3.2588	2.7509	1.1055	3.5084	3.2376	4.0092	2.2245	2.5518	4.1461	2.5901	3.7834	1.7747		4.3577	3.7834	4.3269	3.2111	4.5789	4.8904	2.3625	2.9974
H15	2.1979	3.3713	2.8366	3.5089	1.1056	3.5358	2.2222	3.9824	2.4936	4.2711	3.8047	2.5901	3.8047	4.3577		1.7747	3.7628	4.5789	2.8998	2.3625	4.9876	4.3269
H16	2.1948	3.2588	3.5084	2.7509	1.1055	4.0092	2.2245	3.2376	2.5518	4.1461	4.3577	3.7834	2.5901	3.7834	1.7747		4.5789	4.8904	2.3625	2.9974	4.3269	3.2111
H17	3.3713	2.1979	2.2222	3.9824	3.5358	1.1056	2.8366	3.5089	4.2711	2.4936	2.8998	2.3625	4.9876	4.3269	3.7628	4.5789		1.7747	3.8047	2.5901	3.8047	4.3577
H18	3.2588	2.1948	2.2245	3.2376	4.0092	1.1055	3.5084	2.7509	4.1461	2.5518	2.3625	2.9974	4.3269	3.2111	4.5789	4.8904	1.7747		4.3577	3.7834	2.5901	3.7834
H19	3.3713	2.1979	3.9824	3.5358	2.2222	3.5089	1.1056	2.8366	4.2711	2.4936	4.9876	4.3269	3.7628	4.5789	2.8998	2.3625	3.8047	4.3577		1.7747	3.8047	2.5901
H20	3.2588	2.1948	3.2376	4.0092	2.2245	2.7509	1.1055	3.5084	4.1461	2.5518	4.3269	3.2111	4.5789	4.8904	2.3625	2.9974	2.5901	3.7834	1.7747		4.3577	3.7834
H21	3.3713	2.1979	3.5358	2.2222	3.9824	2.8366	3.5089	1.1056	4.2711	2.4936	3.7628	4.5789	2.8998	2.3625	4.9876	4.3269	3.8047	2.5901	3.8047	4.3577		1.7747
H22	3.2588	2.1948	4.0092	2.2245	3.2376	3.5084	2.7509	1.1055	4.1461	2.5518	4.5789	4.8904	2.3625	2.9974	4.3269	3.2111	4.3577	3.7834	2.5901	3.7834	1.7747

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	109.536	C1	C3	H11	109.730
C1	C3	H12	109.495	C1	C4	C8	109.536
C1	C4	H13	109.730	C1	C4	H14	109.495
C1	C5	C7	109.536	C1	C5	H15	109.730
C1	C5	H17	71.107	C2	C6	C3	109.536
C2	C6	H17	109.730	C2	C6	H18	109.495
C2	C7	C5	109.536	C2	C7	H19	109.730
C2	C7	H20	109.495	C2	C8	C4	109.536
C2	C8	H21	109.730	C2	C8	H22	109.495
C3	C1	C4	109.139	C3	C1	C5	109.139
C3	C1	H9	109.801	C3	C6	H17	110.542
C3	C6	H18	110.729	C4	C1	C5	109.139
C4	C1	H9	109.801	C4	C8	H21	110.541
C4	C8	H22	110.730	C5	C1	H9	109.801
C5	C7	H19	110.541	C5	C7	H20	110.729
C6	C2	C7	109.139	C6	C2	C8	109.139
C6	C2	H10	109.801	C6	C3	H11	110.542
C6	C3	H12	110.729	C7	C2	C8	109.139
C7	C2	H10	109.801	C7	C5	H15	110.541
C7	C5	H16	110.730	C8	C2	H10	109.801
C8	C4	H13	110.541	C8	C4	H14	110.729
H11	C3	H12	106.767	H13	C4	H14	106.767
H15	C5	H16	106.767	H17	C6	H18	106.767
H19	C7	H20	106.767	H21	C8	H22	106.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.004
2	C	-0.004
3	C	-0.333
4	C	-0.333
5	C	-0.333
6	C	-0.333
7	C	-0.333
8	C	-0.333
9	H	0.160
10	H	0.160
11	H	0.129
12	H	0.151
13	H	0.129
14	H	0.151
15	H	0.129
16	H	0.151
17	H	0.129
18	H	0.151
19	H	0.129
20	H	0.151
21	H	0.129
22	H	0.151

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	-51.025	0.000	0.000
y	0.000	-51.025	0.000
z	0.000	0.000	-51.291

Traceless
	x	y	z
x	0.133	0.000	0.000
y	0.000	0.133	0.000
z	0.000	0.000	-0.266

Polar
3z²-r²	-0.532
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	11.287	0.000	0.000
y	0.000	11.289	0.000
z	0.000	0.000	11.570

<r²> (average value of r²) Å²

<r²>	198.358
(<r²>)^1/2	14.084

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-53.543100
Energy at 298.15K	-53.560370
HF Energy	-53.543100
Nuclear repulsion energy	221.686793

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	2968	0.00
2	A₁	3049	2952	0.00
3	A₁	3025	2930	0.00
4	A₁	1536	1488	0.00
5	A₁	1357	1314	0.00
6	A₁	1259	1219	0.00
7	A₁	1045	1012	0.00
8	A₁	913	884	0.00
9	A₁	780	755	0.00
10	A₁	624	604	0.00
11	A₁	85	82	0.00
12	A₂	3083	2985	9.17
13	A₂	3045	2949	310.43
14	A₂	3013	2918	23.30
15	A₂	1515	1467	4.77
16	A₂	1374	1330	0.09
17	A₂	1132	1096	0.00
18	A₂	983	952	1.31
19	A₂	795	770	1.81
20	A₂	779	754	0.60
21	E	3096	2998	185.60
21	E	3096	2998	185.68
22	E	3061	2964	9.87
22	E	3061	2964	9.87
23	E	3034	2938	142.91
23	E	3034	2938	142.89
24	E	3016	2921	2.67
24	E	3016	2921	2.67
25	E	1515	1467	10.48
25	E	1515	1467	10.49
26	E	1501	1454	0.03
26	E	1501	1454	0.03
27	E	1389	1345	0.05
27	E	1389	1345	0.05
28	E	1352	1309	0.03
28	E	1352	1309	0.03
29	E	1348	1305	0.07
29	E	1348	1305	0.07
30	E	1298	1257	6.07
30	E	1298	1257	6.07
31	E	1259	1219	0.27
31	E	1259	1219	0.27
32	E	1168	1131	0.27
32	E	1168	1131	0.27
33	E	1117	1082	0.15
33	E	1117	1082	0.15
34	E	1077	1043	0.00
34	E	1077	1043	0.00
35	E	972	941	0.03
35	E	972	941	0.03
36	E	875	847	5.46
36	E	875	847	5.46
37	E	825	799	1.92
37	E	825	799	1.92
38	E	502	486	0.02
38	E	502	486	0.02
39	E	368	356	0.00
39	E	368	356	0.00
40	E	276	267	0.00
40	E	276	267	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45273.5 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 43842.9 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/CEP-31G

A	B	C
0.07890	0.07613	0.07613

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.302
C2	0.000	0.000	-1.302
C3	-0.105	1.448	0.774
C4	1.307	-0.633	0.774
C5	-1.201	-0.815	0.774
C6	0.105	1.448	-0.774
C7	-1.307	-0.633	-0.774
C8	1.201	-0.815	-0.774
H9	0.000	0.000	2.416
H10	0.000	0.000	-2.416
H11	0.739	2.051	1.182
H12	-1.045	1.949	1.212
H13	1.407	-1.666	1.182
H14	2.211	-0.069	1.212
H15	-2.146	-0.386	1.182
H16	-1.165	-1.880	1.212
H17	-0.739	2.051	-1.182
H18	1.045	1.949	-1.212
H19	-1.407	-1.666	-1.182
H20	-2.211	-0.069	-1.212
H21	2.146	-0.386	-1.182
H22	1.165	-1.880	-1.212

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		2.6048	1.5448	1.5448	1.5448	2.5334	2.5334	2.5334	1.1134	3.7182	2.1838	2.2137	2.1838	2.2137	2.1838	2.2137	3.3058	3.3491	3.3058	3.3491	3.3058	3.3491
C2	2.6048		2.5334	2.5334	2.5334	1.5448	1.5448	1.5448	3.7182	1.1134	3.3058	3.3491	3.3058	3.3491	3.3058	3.3491	2.1838	2.2137	2.1838	2.2137	2.1838	2.2137
C3	1.5448	2.5334		2.5143	2.5143	1.5620	2.8576	3.0370	2.1916	3.5045	1.1156	1.1520	3.4855	2.8034	2.7735	3.5198	2.1431	2.3496	3.9007	3.2679	3.5011	4.0784
C4	1.5448	2.5334	2.5143		2.5143	2.8576	3.0370	1.5620	2.1916	3.5045	2.7735	3.5198	1.1156	1.1520	3.4855	2.8034	3.9007	3.2679	3.5011	4.0784	2.1431	2.3496
C5	1.5448	2.5334	2.5143	2.5143		3.0370	1.5620	2.8576	2.1916	3.5045	3.4855	2.8034	2.7735	3.5198	1.1156	1.1520	3.5011	4.0784	2.1431	2.3496	3.9007	3.2679
C6	2.5334	1.5448	1.5620	2.8576	3.0370		2.5143	2.5143	3.5045	2.1916	2.1431	2.3496	3.9007	3.2679	3.5011	4.0784	1.1156	1.1520	3.4855	2.8034	2.7735	3.5198
C7	2.5334	1.5448	2.8576	3.0370	1.5620	2.5143		2.5143	3.5045	2.1916	3.9007	3.2679	3.5011	4.0784	2.1431	2.3496	2.7735	3.5198	1.1156	1.1520	3.4855	2.8034
C8	2.5334	1.5448	3.0370	1.5620	2.8576	2.5143	2.5143		3.5045	2.1916	3.5011	4.0784	2.1431	2.3496	3.9007	3.2679	3.4855	2.8034	2.7735	3.5198	1.1156	1.1520
H9	1.1134	3.7182	2.1916	2.1916	2.1916	3.5045	3.5045	3.5045		4.8316	2.5052	2.5180	2.5052	2.5180	2.5052	2.5180	4.2073	4.2492	4.2073	4.2492	4.2073	4.2492
H10	3.7182	1.1134	3.5045	3.5045	3.5045	2.1916	2.1916	2.1916	4.8316		4.2073	4.2492	4.2073	4.2492	4.2073	4.2492	2.5052	2.5180	2.5052	2.5180	2.5052	2.5180
H11	2.1838	3.3058	1.1156	2.7735	3.4855	2.1431	3.9007	3.5011	2.5052	4.2073		1.7876	3.7767	2.5815	3.7767	4.3684	2.7887	2.4164	4.9005	4.3514	3.6756	4.6229
H12	2.2137	3.3491	1.1520	3.5198	2.8034	2.3496	3.2679	4.0784	2.5180	4.2492	1.7876		4.3684	3.8310	2.5815	3.8310	2.4164	3.2015	4.3514	3.3635	4.6229	5.0427
H13	2.1838	3.3058	3.4855	1.1156	2.7735	3.9007	3.5011	2.1431	2.5052	4.2073	3.7767	4.3684		1.7876	3.7767	2.5815	4.9005	4.3514	3.6756	4.6229	2.7887	2.4164
H14	2.2137	3.3491	2.8034	1.1520	3.5198	3.2679	4.0784	2.3496	2.5180	4.2492	2.5815	3.8310	1.7876		4.3684	3.8310	4.3514	3.3635	4.6229	5.0427	2.4164	3.2015
H15	2.1838	3.3058	2.7735	3.4855	1.1156	3.5011	2.1431	3.9007	2.5052	4.2073	3.7767	2.5815	3.7767	4.3684		1.7876	3.6756	4.6229	2.7887	2.4164	4.9005	4.3514
H16	2.2137	3.3491	3.5198	2.8034	1.1520	4.0784	2.3496	3.2679	2.5180	4.2492	4.3684	3.8310	2.5815	3.8310	1.7876		4.6229	5.0427	2.4164	3.2015	4.3514	3.3635
H17	3.3058	2.1838	2.1431	3.9007	3.5011	1.1156	2.7735	3.4855	4.2073	2.5052	2.7887	2.4164	4.9005	4.3514	3.6756	4.6229		1.7876	3.7767	2.5815	3.7767	4.3684
H18	3.3491	2.2137	2.3496	3.2679	4.0784	1.1520	3.5198	2.8034	4.2492	2.5180	2.4164	3.2015	4.3514	3.3635	4.6229	5.0427	1.7876		4.3684	3.8310	2.5815	3.8310
H19	3.3058	2.1838	3.9007	3.5011	2.1431	3.4855	1.1156	2.7735	4.2073	2.5052	4.9005	4.3514	3.6756	4.6229	2.7887	2.4164	3.7767	4.3684		1.7876	3.7767	2.5815
H20	3.3491	2.2137	3.2679	4.0784	2.3496	2.8034	1.1520	3.5198	4.2492	2.5180	4.3514	3.3635	4.6229	5.0427	2.4164	3.2015	2.5815	3.8310	1.7876		4.3684	3.8310
H21	3.3058	2.1838	3.5011	2.1431	3.9007	2.7735	3.4855	1.1156	4.2073	2.5052	3.6756	4.6229	2.7887	2.4164	4.9005	4.3514	3.7767	2.5815	3.7767	4.3684		1.7876
H22	3.3491	2.2137	4.0784	2.3496	3.2679	3.5198	2.8034	1.1520	4.2492	2.5180	4.6229	5.0427	2.4164	3.2015	4.3514	3.3635	4.3684	3.8310	2.5815	3.8310	1.7876

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	109.256	C1	C3	H11	109.278
C1	C3	H12	109.477	C1	C4	C8	109.256
C1	C4	H13	109.278	C1	C4	H14	109.477
C1	C5	C7	109.256	C1	C5	H15	109.278
C1	C5	H17	69.911	C2	C6	C3	109.256
C2	C6	H17	109.278	C2	C6	H18	109.477
C2	C7	C5	109.256	C2	C7	H19	109.278
C2	C7	H20	109.477	C2	C8	C4	109.256
C2	C8	H21	109.278	C2	C8	H22	109.477
C3	C1	C4	108.931	C3	C1	C5	108.931
C3	C1	H9	110.006	C3	C6	H17	105.107
C3	C6	H18	119.163	C4	C1	C5	108.931
C4	C1	H9	110.006	C4	C8	H21	105.107
C4	C8	H22	119.163	C5	C1	H9	110.006
C5	C7	H19	105.107	C5	C7	H20	119.163
C6	C2	C7	108.931	C6	C2	C8	108.931
C6	C2	H10	110.006	C6	C3	H11	105.107
C6	C3	H12	119.163	C7	C2	C8	108.931
C7	C2	H10	110.006	C7	C5	H15	105.107
C7	C5	H16	119.163	C8	C2	H10	110.006
C8	C4	H13	105.107	C8	C4	H14	119.163
H11	C3	H12	104.046	H13	C4	H14	104.046
H15	C5	H16	104.046	H17	C6	H18	104.046
H19	C7	H20	104.046	H21	C8	H22	104.046

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.004
2	C	-0.004
3	C	-0.333
4	C	-0.333
5	C	-0.333
6	C	-0.333
7	C	-0.333
8	C	-0.333
9	H	0.160
10	H	0.160
11	H	0.129
12	H	0.151
13	H	0.129
14	H	0.151
15	H	0.129
16	H	0.151
17	H	0.129
18	H	0.151
19	H	0.129
20	H	0.151
21	H	0.129
22	H	0.151

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	-51.025	0.000	0.000
y	0.000	-51.025	0.000
z	0.000	0.000	-51.291

Traceless
	x	y	z
x	0.133	0.000	0.000
y	0.000	0.133	0.000
z	0.000	0.000	-0.267

Polar
3z²-r²	-0.533
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	11.287	0.000	0.000
y	0.000	11.289	0.000
z	0.000	0.000	11.570

<r²> (average value of r²) Å²

<r²>	198.356
(<r²>)^1/2	14.084

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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