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/CEP-121G

	hartrees
Energy at 0K	-51.936253
Energy at 298.15K	-51.954076
HF Energy	-51.936253
Nuclear repulsion energy	223.876231

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	2915	0.00
2	A₁	3175	2897	0.00
3	A₁	3152	2876	0.00
4	A₁	1667	1521	0.00
5	A₁	1488	1358	0.00
6	A₁	1375	1254	0.00
7	A₁	1113	1016	0.00
8	A₁	1023	933	0.00
9	A₁	830	757	0.00
10	A₁	678	618	0.00
11	A₁	41	38	0.00
12	A₂	3201	2921	0.00
13	A₂	3177	2899	305.06
14	A₂	3136	2861	54.14
15	A₂	1642	1498	3.46
16	A₂	1509	1377	0.46
17	A₂	1229	1121	0.00
18	A₂	1070	976	1.28
19	A₂	861	785	0.00
20	A₂	842	768	1.31
21	E	3215	2934	190.12
21	E	3215	2934	190.12
22	E	3182	2904	0.00
22	E	3182	2904	0.00
23	E	3158	2882	142.14
23	E	3158	2882	142.14
24	E	3136	2862	0.00
24	E	3136	2862	0.00
25	E	1646	1502	10.16
25	E	1646	1502	10.16
26	E	1628	1485	0.00
26	E	1628	1485	0.00
27	E	1515	1383	0.04
27	E	1515	1383	0.04
28	E	1479	1350	0.00
28	E	1479	1350	0.00
29	E	1474	1345	0.00
29	E	1474	1345	0.00
30	E	1417	1293	5.03
30	E	1417	1293	5.03
31	E	1374	1254	0.00
31	E	1374	1254	0.00
32	E	1264	1153	0.06
32	E	1264	1153	0.06
33	E	1221	1114	0.00
33	E	1221	1114	0.00
34	E	1159	1058	0.06
34	E	1159	1058	0.06
35	E	1042	951	0.00
35	E	1042	951	0.00
36	E	936	854	3.65
36	E	936	854	3.65
37	E	890	812	0.17
37	E	890	812	0.17
38	E	547	499	0.00
38	E	547	499	0.00
39	E	397	362	0.05
39	E	397	362	0.05
40	E	289	264	0.00
40	E	289	264	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48171.1 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 43956.1 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/CEP-121G

A	B	C
0.08028	0.07740	0.07740

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

Geometric Data calculated at HF/CEP-121G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.304
C2	0.000	0.000	-1.304
C3	-0.000	1.459	0.782
C4	1.263	-0.729	0.782
C5	-1.263	-0.730	0.782
C6	0.000	1.459	-0.782
C7	-1.263	-0.729	-0.782
C8	1.263	-0.730	-0.782
H9	0.000	0.000	2.391
H10	0.000	0.000	-2.391
H11	0.871	1.984	1.166
H12	-0.872	1.983	1.166
H13	1.282	-1.747	1.166
H14	2.154	-0.236	1.166
H15	-2.154	-0.237	1.166
H16	-1.282	-1.747	1.166
H17	-0.871	1.984	-1.166
H18	0.872	1.983	-1.166
H19	-1.282	-1.747	-1.166
H20	-2.154	-0.236	-1.166
H21	2.154	-0.237	-1.166
H22	1.282	-1.747	-1.166

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		2.6084	1.5495	1.5495	1.5495	2.5455	2.5455	2.5455	1.0871	3.6955	2.1712	2.1712	2.1712	2.1712	2.1712	2.1712	3.2860	3.2857	3.2860	3.2857	3.2860	3.2857
C2	2.6084		2.5455	2.5455	2.5455	1.5495	1.5495	1.5495	3.6955	1.0871	3.2860	3.2857	3.2860	3.2857	3.2860	3.2857	2.1712	2.1712	2.1712	2.1712	2.1712	2.1712
C3	1.5495	2.5455		2.5267	2.5267	1.5637	2.9713	2.9716	2.1722	3.4925	1.0877	1.0877	3.4737	2.7678	2.7680	3.4737	2.1976	2.1976	3.9640	3.3623	3.3631	3.9640
C4	1.5495	2.5455	2.5267		2.5267	2.9713	2.9716	1.5637	2.1722	3.4925	2.7680	3.4737	1.0877	1.0877	3.4737	2.7678	3.9640	3.3623	3.3631	3.9640	2.1976	2.1976
C5	1.5495	2.5455	2.5267	2.5267		2.9716	1.5637	2.9713	2.1722	3.4925	3.4737	2.7678	2.7680	3.4737	1.0877	1.0877	3.3631	3.9640	2.1976	2.1976	3.9640	3.3623
C6	2.5455	1.5495	1.5637	2.9713	2.9716		2.5267	2.5267	3.4925	2.1722	2.1976	2.1976	3.9640	3.3623	3.3631	3.9640	1.0877	1.0877	3.4737	2.7678	2.7680	3.4737
C7	2.5455	1.5495	2.9713	2.9716	1.5637	2.5267		2.5267	3.4925	2.1722	3.9640	3.3623	3.3631	3.9640	2.1976	2.1976	2.7680	3.4737	1.0877	1.0877	3.4737	2.7678
C8	2.5455	1.5495	2.9716	1.5637	2.9713	2.5267	2.5267		3.4925	2.1722	3.3631	3.9640	2.1976	2.1976	3.9640	3.3623	3.4737	2.7678	2.7680	3.4737	1.0877	1.0877
H9	1.0871	3.6955	2.1722	2.1722	2.1722	3.4925	3.4925	3.4925		4.7827	2.4892	2.4893	2.4892	2.4893	2.4892	2.4893	4.1654	4.1651	4.1654	4.1651	4.1654	4.1651
H10	3.6955	1.0871	3.4925	3.4925	3.4925	2.1722	2.1722	2.1722	4.7827		4.1654	4.1651	4.1654	4.1651	4.1654	4.1651	2.4892	2.4893	2.4892	2.4893	2.4892	2.4893
H11	2.1712	3.2860	1.0877	2.7680	3.4737	2.1976	3.9640	3.3631	2.4892	4.1654		1.7436	3.7530	2.5639	3.7530	4.3076	2.9116	2.3319	4.8984	4.4181	3.4665	4.4187
H12	2.1712	3.2857	1.0877	3.4737	2.7678	2.1976	3.3623	3.9640	2.4893	4.1651	1.7436		4.3076	3.7529	2.5639	3.7529	2.3319	2.9119	4.4181	3.4651	4.4187	4.8981
H13	2.1712	3.2860	3.4737	1.0877	2.7680	3.9640	3.3631	2.1976	2.4892	4.1654	3.7530	4.3076		1.7436	3.7530	2.5639	4.8984	4.4181	3.4665	4.4187	2.9116	2.3319
H14	2.1712	3.2857	2.7678	1.0877	3.4737	3.3623	3.9640	2.1976	2.4893	4.1651	2.5639	3.7529	1.7436		4.3076	3.7529	4.4181	3.4651	4.4187	4.8981	2.3319	2.9119
H15	2.1712	3.2860	2.7680	3.4737	1.0877	3.3631	2.1976	3.9640	2.4892	4.1654	3.7530	2.5639	3.7530	4.3076		1.7436	3.4665	4.4187	2.9116	2.3319	4.8984	4.4181
H16	2.1712	3.2857	3.4737	2.7678	1.0877	3.9640	2.1976	3.3623	2.4893	4.1651	4.3076	3.7529	2.5639	3.7529	1.7436		4.4187	4.8981	2.3319	2.9119	4.4181	3.4651
H17	3.2860	2.1712	2.1976	3.9640	3.3631	1.0877	2.7680	3.4737	4.1654	2.4892	2.9116	2.3319	4.8984	4.4181	3.4665	4.4187		1.7436	3.7530	2.5639	3.7530	4.3076
H18	3.2857	2.1712	2.1976	3.3623	3.9640	1.0877	3.4737	2.7678	4.1651	2.4893	2.3319	2.9119	4.4181	3.4651	4.4187	4.8981	1.7436		4.3076	3.7529	2.5639	3.7529
H19	3.2860	2.1712	3.9640	3.3631	2.1976	3.4737	1.0877	2.7680	4.1654	2.4892	4.8984	4.4181	3.4665	4.4187	2.9116	2.3319	3.7530	4.3076		1.7436	3.7530	2.5639
H20	3.2857	2.1712	3.3623	3.9640	2.1976	2.7678	1.0877	3.4737	4.1651	2.4893	4.4181	3.4651	4.4187	4.8981	2.3319	2.9119	2.5639	3.7529	1.7436		4.3076	3.7529
H21	3.2860	2.1712	3.3631	2.1976	3.9640	2.7680	3.4737	1.0877	4.1654	2.4892	3.4665	4.4187	2.9116	2.3319	4.8984	4.4181	3.7530	2.5639	3.7530	4.3076		1.7436
H22	3.2857	2.1712	3.9640	2.1976	3.3623	3.4737	2.7678	1.0877	4.1651	2.4893	4.4187	4.8981	2.3319	2.9119	4.4181	3.4651	4.3076	3.7529	2.5639	3.7529	1.7436

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	109.701	C1	C3	H11	109.588
C1	C3	H12	109.587	C1	C4	C8	109.701
C1	C4	H13	109.588	C1	C4	H14	109.587
C1	C5	C7	109.701	C1	C5	H15	109.588
C1	C5	H17	73.765	C2	C6	C3	109.701
C2	C6	H17	109.588	C2	C6	H18	109.587
C2	C7	C5	109.701	C2	C7	H19	109.588
C2	C7	H20	109.587	C2	C8	C4	109.701
C2	C8	H21	109.588	C2	C8	H22	109.587
C3	C1	C4	109.241	C3	C1	C5	109.241
C3	C1	H9	109.701	C3	C6	H17	110.678
C3	C6	H18	110.679	C4	C1	C5	109.241
C4	C1	H9	109.701	C4	C8	H21	110.678
C4	C8	H22	110.679	C5	C1	H9	109.701
C5	C7	H19	110.678	C5	C7	H20	110.679
C6	C2	C7	109.241	C6	C2	C8	109.241
C6	C2	H10	109.701	C6	C3	H11	110.678
C6	C3	H12	110.679	C7	C2	C8	109.241
C7	C2	H10	109.701	C7	C5	H15	110.678
C7	C5	H16	110.679	C8	C2	H10	109.701
C8	C4	H13	110.678	C8	C4	H14	110.679
H11	C3	H12	106.555	H13	C4	H14	106.555
H15	C5	H16	106.555	H17	C6	H18	106.555
H19	C7	H20	106.555	H21	C8	H22	106.555

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.007
2	C	0.007
3	C	-0.316
4	C	-0.316
5	C	-0.316
6	C	-0.316
7	C	-0.316
8	C	-0.316
9	H	0.136
10	H	0.136
11	H	0.134
12	H	0.134
13	H	0.134
14	H	0.134
15	H	0.134
16	H	0.134
17	H	0.134
18	H	0.134
19	H	0.134
20	H	0.134
21	H	0.134
22	H	0.134

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	-52.477	0.000	0.000
y	0.000	-52.477	0.000
z	0.000	0.000	-52.749

Traceless
	x	y	z
x	0.136	0.000	0.000
y	0.000	0.136	0.000
z	0.000	0.000	-0.271

Polar
3z²-r²	-0.543
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	11.642	0.000	0.000
y	0.000	11.642	0.000
z	0.000	0.000	11.722

<r²> (average value of r²) Å²

<r²>	196.274
(<r²>)^1/2	14.010

Conformer 2 (D3)

Jump to S1C1

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-51.936253
Energy at 298.15K	-51.954076
HF Energy	-51.936253
Nuclear repulsion energy	223.875361

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	2915	0.00
2	A₁	3175	2897	0.00
3	A₁	3152	2876	0.00
4	A₁	1667	1521	0.00
5	A₁	1488	1358	0.00
6	A₁	1375	1254	0.00
7	A₁	1113	1016	0.00
8	A₁	1023	933	0.00
9	A₁	830	757	0.00
10	A₁	677	618	0.00
11	A₁	41	38	0.00
12	A₂	3201	2921	0.00
13	A₂	3177	2899	305.14
14	A₂	3136	2861	54.04
15	A₂	1642	1498	3.46
16	A₂	1509	1377	0.46
17	A₂	1229	1121	0.00
18	A₂	1070	976	1.28
19	A₂	861	785	0.00
20	A₂	842	768	1.31
21	E	3215	2934	190.12
21	E	3215	2934	190.12
22	E	3182	2904	0.00
22	E	3182	2904	0.00
23	E	3158	2882	142.14
23	E	3158	2882	142.14
24	E	3136	2862	0.00
24	E	3136	2862	0.00
25	E	1646	1502	10.16
25	E	1646	1502	10.16
26	E	1628	1485	0.00
26	E	1628	1485	0.00
27	E	1515	1383	0.04
27	E	1515	1383	0.04
28	E	1479	1350	0.00
28	E	1479	1350	0.00
29	E	1474	1345	0.00
29	E	1474	1345	0.00
30	E	1417	1293	5.03
30	E	1417	1293	5.03
31	E	1374	1254	0.00
31	E	1374	1254	0.00
32	E	1264	1153	0.06
32	E	1264	1153	0.06
33	E	1221	1114	0.00
33	E	1221	1114	0.00
34	E	1159	1058	0.06
34	E	1159	1058	0.06
35	E	1042	951	0.00
35	E	1042	951	0.00
36	E	936	854	3.65
36	E	936	854	3.65
37	E	890	812	0.17
37	E	890	812	0.17
38	E	547	499	0.00
38	E	547	499	0.00
39	E	397	362	0.05
39	E	397	362	0.05
40	E	289	264	0.00
40	E	289	264	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48170.9 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 43955.9 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/CEP-121G

A	B	C
0.08028	0.07740	0.07740

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

Geometric Data calculated at HF/CEP-121G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.296
C2	0.000	0.000	-1.296
C3	-0.107	1.441	0.770
C4	1.301	-0.628	0.770
C5	-1.195	-0.813	0.770
C6	0.107	1.441	-0.770
C7	-1.301	-0.628	-0.770
C8	1.195	-0.813	-0.770
H9	0.000	0.000	2.401
H10	0.000	0.000	-2.401
H11	0.732	2.041	1.173
H12	-1.043	1.940	1.209
H13	1.402	-1.655	1.173
H14	2.202	-0.067	1.209
H15	-2.134	-0.386	1.173
H16	-1.159	-1.873	1.209
H17	-0.732	2.041	-1.173
H18	1.043	1.940	-1.209
H19	-1.402	-1.655	-1.173
H20	-2.202	-0.067	-1.209
H21	2.134	-0.386	-1.173
H22	1.159	-1.873	-1.209

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		2.5911	1.5375	1.5375	1.5375	2.5206	2.5206	2.5206	1.1054	3.6965	2.1719	2.2044	2.1719	2.2044	2.1719	2.2044	3.2861	3.3355	3.2861	3.3355	3.2861	3.3355
C2	2.5911		2.5206	2.5206	2.5206	1.5375	1.5375	1.5375	3.6965	1.1054	3.2861	3.3355	3.2861	3.3355	3.2861	3.3355	2.1719	2.2044	2.1719	2.2044	2.1719	2.2044
C3	1.5375	2.5206		2.5024	2.5024	1.5543	2.8422	3.0236	2.1790	3.4845	1.1076	1.1483	3.4669	2.7921	2.7589	3.5047	2.1279	2.3423	3.8776	3.2528	3.4835	4.0620
C4	1.5375	2.5206	2.5024		2.5024	2.8422	3.0236	1.5543	2.1790	3.4845	2.7589	3.5047	1.1076	1.1483	3.4670	2.7921	3.8776	3.2528	3.4835	4.0620	2.1279	2.3423
C5	1.5375	2.5206	2.5024	2.5024		3.0236	1.5543	2.8422	2.1790	3.4845	3.4670	2.7921	2.7589	3.5047	1.1076	1.1483	3.4835	4.0621	2.1279	2.3423	3.8776	3.2528
C6	2.5206	1.5375	1.5543	2.8422	3.0236		2.5024	2.5024	3.4845	2.1790	2.1279	2.3423	3.8776	3.2528	3.4835	4.0620	1.1076	1.1483	3.4669	2.7921	2.7589	3.5047
C7	2.5206	1.5375	2.8422	3.0236	1.5543	2.5024		2.5024	3.4845	2.1790	3.8776	3.2528	3.4835	4.0620	2.1279	2.3423	2.7589	3.5047	1.1076	1.1483	3.4670	2.7921
C8	2.5206	1.5375	3.0236	1.5543	2.8422	2.5024	2.5024		3.4845	2.1790	3.4835	4.0621	2.1279	2.3423	3.8776	3.2528	3.4670	2.7921	2.7589	3.5047	1.1076	1.1483
H9	1.1054	3.6965	2.1790	2.1790	2.1790	3.4845	3.4845	3.4845		4.8019	2.4918	2.5045	2.4918	2.5045	2.4918	2.5045	4.1808	4.2290	4.1808	4.2290	4.1808	4.2290
H10	3.6965	1.1054	3.4845	3.4845	3.4845	2.1790	2.1790	2.1790	4.8019		4.1808	4.2290	4.1808	4.2290	4.1808	4.2290	2.4918	2.5045	2.4918	2.5045	2.4918	2.5045
H11	2.1719	3.2861	1.1076	2.7589	3.4670	2.1279	3.8776	3.4835	2.4918	4.1808		1.7779	3.7560	2.5703	3.7560	4.3474	2.7663	2.4048	4.8703	4.3278	3.6559	4.6022
H12	2.2044	3.3355	1.1483	3.5047	2.7921	2.3423	3.2528	4.0621	2.5045	4.2290	1.7779		4.3474	3.8152	2.5703	3.8152	2.4048	3.1930	4.3278	3.3500	4.6022	5.0237
H13	2.1719	3.2861	3.4669	1.1076	2.7589	3.8776	3.4835	2.1279	2.4918	4.1808	3.7560	4.3474		1.7779	3.7560	2.5703	4.8703	4.3278	3.6559	4.6022	2.7663	2.4048
H14	2.2044	3.3355	2.7921	1.1483	3.5047	3.2528	4.0620	2.3423	2.5045	4.2290	2.5703	3.8152	1.7779		4.3474	3.8152	4.3278	3.3500	4.6022	5.0237	2.4048	3.1930
H15	2.1719	3.2861	2.7589	3.4670	1.1076	3.4835	2.1279	3.8776	2.4918	4.1808	3.7560	2.5703	3.7560	4.3474		1.7779	3.6559	4.6022	2.7663	2.4048	4.8703	4.3278
H16	2.2044	3.3355	3.5047	2.7921	1.1483	4.0620	2.3423	3.2528	2.5045	4.2290	4.3474	3.8152	2.5703	3.8152	1.7779		4.6022	5.0237	2.4048	3.1930	4.3278	3.3500
H17	3.2861	2.1719	2.1279	3.8776	3.4835	1.1076	2.7589	3.4670	4.1808	2.4918	2.7663	2.4048	4.8703	4.3278	3.6559	4.6022		1.7779	3.7560	2.5703	3.7560	4.3474
H18	3.3355	2.2044	2.3423	3.2528	4.0621	1.1483	3.5047	2.7921	4.2290	2.5045	2.4048	3.1930	4.3278	3.3500	4.6022	5.0237	1.7779		4.3474	3.8152	2.5703	3.8152
H19	3.2861	2.1719	3.8776	3.4835	2.1279	3.4669	1.1076	2.7589	4.1808	2.4918	4.8703	4.3278	3.6559	4.6022	2.7663	2.4048	3.7560	4.3474		1.7779	3.7560	2.5703
H20	3.3355	2.2044	3.2528	4.0620	2.3423	2.7921	1.1483	3.5047	4.2290	2.5045	4.3278	3.3500	4.6022	5.0237	2.4048	3.1930	2.5703	3.8152	1.7779		4.3474	3.8152
H21	3.2861	2.1719	3.4835	2.1279	3.8776	2.7589	3.4670	1.1076	4.1808	2.4918	3.6559	4.6022	2.7663	2.4048	4.8703	4.3278	3.7560	2.5703	3.7560	4.3474		1.7779
H22	3.3355	2.2044	4.0620	2.3423	3.2528	3.5047	2.7921	1.1483	4.2290	2.5045	4.6022	5.0237	2.4048	3.1930	4.3278	3.3500	4.3474	3.8152	2.5703	3.8152	1.7779

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	109.221	C1	C3	H11	109.320
C1	C3	H12	109.473	C1	C4	C8	109.221
C1	C4	H13	109.320	C1	C4	H14	109.473
C1	C5	C7	109.221	C1	C5	H15	109.320
C1	C5	H17	69.792	C2	C6	C3	109.221
C2	C6	H17	109.320	C2	C6	H18	109.473
C2	C7	C5	109.221	C2	C7	H19	109.320
C2	C7	H20	109.473	C2	C8	C4	109.221
C2	C8	H21	109.320	C2	C8	H22	109.473
C3	C1	C4	108.942	C3	C1	C5	108.942
C3	C1	H9	109.996	C3	C6	H17	104.900
C3	C6	H18	119.387	C4	C1	C5	108.942
C4	C1	H9	109.996	C4	C8	H21	104.900
C4	C8	H22	119.387	C5	C1	H9	109.996
C5	C7	H19	104.900	C5	C7	H20	119.387
C6	C2	C7	108.942	C6	C2	C8	108.942
C6	C2	H10	109.996	C6	C3	H11	104.900
C6	C3	H12	119.387	C7	C2	C8	108.942
C7	C2	H10	109.996	C7	C5	H15	104.900
C7	C5	H16	119.387	C8	C2	H10	109.996
C8	C4	H13	104.900	C8	C4	H14	119.387
H11	C3	H12	104.008	H13	C4	H14	104.008
H15	C5	H16	104.008	H17	C6	H18	104.008
H19	C7	H20	104.008	H21	C8	H22	104.008

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.007
2	C	0.007
3	C	-0.316
4	C	-0.316
5	C	-0.316
6	C	-0.316
7	C	-0.316
8	C	-0.316
9	H	0.136
10	H	0.136
11	H	0.134
12	H	0.134
13	H	0.134
14	H	0.134
15	H	0.134
16	H	0.134
17	H	0.134
18	H	0.134
19	H	0.134
20	H	0.134
21	H	0.134
22	H	0.134

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	-52.477	0.000	0.000
y	0.000	-52.477	0.000
z	0.000	0.000	-52.749

Traceless
	x	y	z
x	0.136	0.000	0.000
y	0.000	0.136	0.000
z	0.000	0.000	-0.271

Polar
3z²-r²	-0.543
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	11.642	0.000	0.000
y	0.000	11.642	0.000
z	0.000	0.000	11.723

<r²> (average value of r²) Å²

<r²>	196.275
(<r²>)^1/2	14.010

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

using model chemistry: HF/CEP-121G

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/CEP-121G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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