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/STO-3G

	hartrees
Energy at 0K	-307.486578
Energy at 298.15K	-307.504243
HF Energy	-307.486578
Nuclear repulsion energy	411.278369

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3722	3039	0.00
2	A₁	3657	2986	0.00
3	A₁	3615	2951	0.00
4	A₁	1856	1515	0.00
5	A₁	1684	1375	0.00
6	A₁	1509	1232	0.00
7	A₁	1241	1014	0.00
8	A₁	1119	914	0.00
9	A₁	928	758	0.00
10	A₁	735	600	0.00
11	A₁	50	41	0.00
12	A₂	3728	3044	0.00
13	A₂	3653	2983	13.18
14	A₂	3607	2945	10.70
15	A₂	1835	1498	0.11
16	A₂	1683	1374	9.29
17	A₂	1359	1109	0.00
18	A₂	1134	926	0.13
19	A₂	951	777	0.21
20	A₂	929	759	0.00
21	E	3732	3047	8.39
21	E	3732	3047	8.39
22	E	3724	3041	0.00
22	E	3724	3041	0.00
23	E	3614	2951	9.02
23	E	3614	2951	9.02
24	E	3607	2945	0.00
24	E	3607	2945	0.00
25	E	1846	1507	0.25
25	E	1846	1507	0.25
26	E	1826	1491	0.00
26	E	1826	1491	0.00
27	E	1677	1369	9.86
27	E	1677	1369	9.86
28	E	1673	1366	0.00
28	E	1673	1366	0.00
29	E	1608	1313	0.01
29	E	1608	1313	0.01
30	E	1607	1312	1.96
30	E	1607	1312	1.96
31	E	1504	1228	0.00
31	E	1504	1228	0.00
32	E	1385	1131	0.60
32	E	1385	1131	0.60
33	E	1322	1080	0.00
33	E	1322	1080	0.00
34	E	1304	1065	0.00
34	E	1304	1065	0.00
35	E	1156	944	0.00
35	E	1156	944	0.00
36	E	1061	866	0.46
36	E	1061	866	0.46
37	E	970	792	1.39
37	E	970	792	1.39
38	E	596	486	0.00
38	E	596	486	0.00
39	E	418	341	0.00
39	E	418	341	0.00
40	E	301	246	0.00
40	E	301	246	0.00

Unscaled Zero Point Vibrational Energy (zpe) 54426.6 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 44439.4 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/STO-3G

A	B	C
0.08052	0.07787	0.07787

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

Geometric Data calculated at HF/STO-3G

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	0.001	1.457	0.778
C4	1.261	-0.729	0.778
C5	-1.262	-0.728	0.778
C6	-0.001	1.457	-0.778
C7	-1.261	-0.729	-0.778
C8	1.262	-0.728	-0.778
H9	0.000	0.000	2.389
H10	0.000	0.000	-2.389
H11	0.877	1.977	1.156
H12	-0.873	1.979	1.158
H13	1.274	-1.748	1.156
H14	2.151	-0.233	1.158
H15	-2.151	-0.229	1.156
H16	-1.277	-1.746	1.158
H17	-0.877	1.977	-1.156
H18	0.873	1.979	-1.158
H19	-1.274	-1.748	-1.156
H20	-2.151	-0.233	-1.158
H21	2.151	-0.229	-1.156
H22	1.277	-1.746	-1.158

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		2.5995	1.5473	1.5473	1.5473	2.5374	2.5374	2.5374	1.0891	3.6886	2.1680	2.1681	2.1680	2.1681	2.1680	2.1681	3.2728	3.2744	3.2728	3.2744	3.2728	3.2744
C2	2.5995		2.5374	2.5374	2.5374	1.5473	1.5473	1.5473	3.6886	1.0891	3.2728	3.2744	3.2728	3.2744	3.2728	3.2744	2.1680	2.1681	2.1680	2.1681	2.1680	2.1681
C3	1.5473	2.5374		2.5229	2.5229	1.5558	2.9648	2.9633	2.1719	3.4857	1.0873	1.0873	3.4692	2.7609	2.7597	3.4692	2.1869	2.1869	3.9544	3.3516	3.3475	3.9540
C4	1.5473	2.5374	2.5229		2.5229	2.9648	2.9633	1.5558	2.1719	3.4857	2.7597	3.4692	1.0873	1.0873	3.4692	2.7609	3.9544	3.3516	3.3475	3.9540	2.1869	2.1869
C5	1.5473	2.5374	2.5229	2.5229		2.9633	1.5558	2.9648	2.1719	3.4857	3.4692	2.7609	2.7597	3.4692	1.0873	1.0873	3.3475	3.9540	2.1869	2.1869	3.9544	3.3516
C6	2.5374	1.5473	1.5558	2.9648	2.9633		2.5229	2.5229	3.4857	2.1719	2.1869	2.1869	3.9544	3.3516	3.3475	3.9540	1.0873	1.0873	3.4692	2.7609	2.7597	3.4692
C7	2.5374	1.5473	2.9648	2.9633	1.5558	2.5229		2.5229	3.4857	2.1719	3.9544	3.3516	3.3475	3.9540	2.1869	2.1869	2.7597	3.4692	1.0873	1.0873	3.4692	2.7609
C8	2.5374	1.5473	2.9633	1.5558	2.9648	2.5229	2.5229		3.4857	2.1719	3.3475	3.9540	2.1869	2.1869	3.9544	3.3516	3.4692	2.7609	2.7597	3.4692	1.0873	1.0873
H9	1.0891	3.6886	2.1719	2.1719	2.1719	3.4857	3.4857	3.4857		4.7778	2.4899	2.4891	2.4899	2.4891	2.4899	2.4891	4.1529	4.1547	4.1529	4.1547	4.1529	4.1547
H10	3.6886	1.0891	3.4857	3.4857	3.4857	2.1719	2.1719	2.1719	4.7778		4.1529	4.1547	4.1529	4.1547	4.1529	4.1547	2.4899	2.4891	2.4899	2.4891	2.4899	2.4891
H11	2.1680	3.2728	1.0873	2.7597	3.4692	2.1869	3.9544	3.3475	2.4899	4.1529		1.7505	3.7469	2.5514	3.7469	4.3019	2.9023	2.3142	4.8842	4.4058	3.4407	4.4023
H12	2.1681	3.2744	1.0873	3.4692	2.7609	2.1869	3.3516	3.9540	2.4891	4.1547	1.7505		4.3019	3.7472	2.5514	3.7472	2.3142	2.9010	4.4058	3.4485	4.4023	4.8856
H13	2.1680	3.2728	3.4692	1.0873	2.7597	3.9544	3.3475	2.1869	2.4899	4.1529	3.7469	4.3019		1.7505	3.7469	2.5514	4.8842	4.4058	3.4407	4.4023	2.9023	2.3142
H14	2.1681	3.2744	2.7609	1.0873	3.4692	3.3516	3.9540	2.1869	2.4891	4.1547	2.5514	3.7472	1.7505		4.3019	3.7472	4.4058	3.4485	4.4023	4.8856	2.3142	2.9010
H15	2.1680	3.2728	2.7597	3.4692	1.0873	3.3475	2.1869	3.9544	2.4899	4.1529	3.7469	2.5514	3.7469	4.3019		1.7505	3.4407	4.4023	2.9023	2.3142	4.8842	4.4058
H16	2.1681	3.2744	3.4692	2.7609	1.0873	3.9540	2.1869	3.3516	2.4891	4.1547	4.3019	3.7472	2.5514	3.7472	1.7505		4.4023	4.8856	2.3142	2.9010	4.4058	3.4485
H17	3.2728	2.1680	2.1869	3.9544	3.3475	1.0873	2.7597	3.4692	4.1529	2.4899	2.9023	2.3142	4.8842	4.4058	3.4407	4.4023		1.7505	3.7469	2.5514	3.7469	4.3019
H18	3.2744	2.1681	2.1869	3.3516	3.9540	1.0873	3.4692	2.7609	4.1547	2.4891	2.3142	2.9010	4.4058	3.4485	4.4023	4.8856	1.7505		4.3019	3.7472	2.5514	3.7472
H19	3.2728	2.1680	3.9544	3.3475	2.1869	3.4692	1.0873	2.7597	4.1529	2.4899	4.8842	4.4058	3.4407	4.4023	2.9023	2.3142	3.7469	4.3019		1.7505	3.7469	2.5514
H20	3.2744	2.1681	3.3516	3.9540	2.1869	2.7609	1.0873	3.4692	4.1547	2.4891	4.4058	3.4485	4.4023	4.8856	2.3142	2.9010	2.5514	3.7472	1.7505		4.3019	3.7472
H21	3.2728	2.1680	3.3475	2.1869	3.9544	2.7597	3.4692	1.0873	4.1529	2.4899	3.4407	4.4023	2.9023	2.3142	4.8842	4.4058	3.7469	2.5514	3.7469	4.3019		1.7505
H22	3.2744	2.1681	3.9540	2.1869	3.3516	3.4692	2.7609	1.0873	4.1547	2.4891	4.4023	4.8856	2.3142	2.9010	4.4058	3.4485	4.3019	3.7472	2.5514	3.7472	1.7505

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	109.712	C1	C3	H11	109.520
C1	C3	H12	109.525	C1	C4	C8	109.712
C1	C4	H13	109.520	C1	C4	H14	109.525
C1	C5	C7	109.712	C1	C5	H15	109.520
C1	C5	H17	73.809	C2	C6	C3	109.712
C2	C6	H17	109.520	C2	C6	H18	109.525
C2	C7	C5	109.712	C2	C7	H19	109.520
C2	C7	H20	109.525	C2	C8	C4	109.712
C2	C8	H21	109.520	C2	C8	H22	109.525
C3	C1	C4	109.230	C3	C1	C5	109.230
C3	C1	H9	109.712	C3	C6	H17	110.412
C3	C6	H18	110.412	C4	C1	C5	109.230
C4	C1	H9	109.712	C4	C8	H21	110.412
C4	C8	H22	110.412	C5	C1	H9	109.712
C5	C7	H19	110.412	C5	C7	H20	110.412
C6	C2	C7	109.230	C6	C2	C8	109.230
C6	C2	H10	109.712	C6	C3	H11	110.412
C6	C3	H12	110.412	C7	C2	C8	109.230
C7	C2	H10	109.712	C7	C5	H15	110.412
C7	C5	H16	110.412	C8	C2	H10	109.712
C8	C4	H13	110.412	C8	C4	H14	110.412
H11	C3	H12	107.220	H13	C4	H14	107.220
H15	C5	H16	107.220	H17	C6	H18	107.220
H19	C7	H20	107.220	H21	C8	H22	107.220

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.027
2	C	-0.027
3	C	-0.108
4	C	-0.108
5	C	-0.108
6	C	-0.108
7	C	-0.108
8	C	-0.108
9	H	0.048
10	H	0.048
11	H	0.050
12	H	0.050
13	H	0.050
14	H	0.050
15	H	0.050
16	H	0.050
17	H	0.050
18	H	0.050
19	H	0.050
20	H	0.050
21	H	0.050
22	H	0.050

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	-49.119	0.000	0.000
y	0.000	-49.119	0.000
z	0.000	0.000	-49.306

Traceless
	x	y	z
x	0.094	0.000	0.000
y	0.000	0.094	0.000
z	0.000	0.000	-0.188

Polar
3z²-r²	-0.376
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	6.032	0.000	0.000
y	0.000	6.032	0.000
z	0.000	0.000	6.176

<r²> (average value of r²) Å²

<r²>	232.795
(<r²>)^1/2	15.258

Conformer 2 (D3)

Jump to S1C1

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-307.486578
Energy at 298.15K	-307.504241
HF Energy	-307.486578
Nuclear repulsion energy	411.280581

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3723	3040	0.00
2	A₁	3657	2986	0.00
3	A₁	3615	2951	0.00
4	A₁	1856	1515	0.00
5	A₁	1684	1375	0.00
6	A₁	1508	1232	0.00
7	A₁	1241	1014	0.00
8	A₁	1119	914	0.00
9	A₁	928	758	0.00
10	A₁	735	600	0.00
11	A₁	49	40	0.00
12	A₂	3728	3044	0.00
13	A₂	3653	2983	13.20
14	A₂	3607	2945	10.69
15	A₂	1835	1498	0.11
16	A₂	1683	1374	9.29
17	A₂	1358	1109	0.00
18	A₂	1134	926	0.13
19	A₂	951	777	0.21
20	A₂	929	759	0.00
21	E	3732	3047	8.38
21	E	3732	3047	8.38
22	E	3724	3041	0.00
22	E	3724	3041	0.00
23	E	3614	2951	9.02
23	E	3614	2951	9.02
24	E	3607	2945	0.00
24	E	3607	2945	0.00
25	E	1846	1507	0.25
25	E	1846	1507	0.25
26	E	1826	1491	0.00
26	E	1826	1491	0.00
27	E	1677	1369	9.86
27	E	1677	1369	9.86
28	E	1673	1366	0.00
28	E	1673	1366	0.00
29	E	1608	1313	0.00
29	E	1608	1313	0.00
30	E	1607	1312	1.97
30	E	1607	1312	1.97
31	E	1504	1228	0.00
31	E	1504	1228	0.00
32	E	1385	1131	0.60
32	E	1385	1131	0.60
33	E	1322	1080	0.00
33	E	1322	1080	0.00
34	E	1304	1065	0.00
34	E	1304	1065	0.00
35	E	1156	944	0.00
35	E	1156	944	0.00
36	E	1061	866	0.46
36	E	1061	866	0.46
37	E	970	792	1.39
37	E	970	792	1.39
38	E	596	486	0.00
38	E	596	486	0.00
39	E	418	341	0.00
39	E	418	341	0.00
40	E	301	246	0.00
40	E	301	246	0.00

Unscaled Zero Point Vibrational Energy (zpe) 54426.6 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 44439.3 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/STO-3G

A	B	C
0.08052	0.07787	0.07787

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

Geometric Data calculated at HF/STO-3G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.293
C2	0.000	0.000	-1.293
C3	-0.111	1.440	0.768
C4	1.303	-0.624	0.768
C5	-1.192	-0.816	0.768
C6	0.111	1.440	-0.768
C7	-1.303	-0.624	-0.768
C8	1.192	-0.816	-0.768
H9	0.000	0.000	2.398
H10	0.000	0.000	-2.398
H11	0.729	2.040	1.167
H12	-1.043	1.936	1.208
H13	1.402	-1.651	1.167
H14	2.199	-0.065	1.208
H15	-2.131	-0.388	1.167
H16	-1.155	-1.872	1.208
H17	-0.729	2.040	-1.167
H18	1.043	1.936	-1.208
H19	-1.402	-1.651	-1.167
H20	-2.199	-0.065	-1.208
H21	2.131	-0.388	-1.167
H22	1.155	-1.872	-1.208

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		2.5857	1.5371	1.5371	1.5371	2.5166	2.5166	2.5166	1.1053	3.6910	2.1698	2.2012	2.1698	2.2012	2.1698	2.2012	3.2777	3.3308	3.2777	3.3308	3.2777	3.3308
C2	2.5857		2.5166	2.5166	2.5166	1.5371	1.5371	1.5371	3.6910	1.1053	3.2777	3.3308	3.2777	3.3308	3.2777	3.3308	2.1698	2.2012	2.1698	2.2012	2.1698	2.2012
C3	1.5371	2.5166		2.5021	2.5021	1.5515	2.8358	3.0244	2.1783	3.4800	1.1065	1.1444	3.4651	2.7915	2.7541	3.5007	2.1180	2.3415	3.8691	3.2450	3.4804	4.0593
C4	1.5371	2.5166	2.5021		2.5021	2.8358	3.0244	1.5515	2.1783	3.4800	2.7541	3.5007	1.1065	1.1444	3.4650	2.7915	3.8691	3.2450	3.4804	4.0593	2.1180	2.3415
C5	1.5371	2.5166	2.5021	2.5021		3.0244	1.5515	2.8358	2.1783	3.4800	3.4651	2.7915	2.7541	3.5007	1.1065	1.1444	3.4804	4.0593	2.1180	2.3415	3.8691	3.2450
C6	2.5166	1.5371	1.5515	2.8358	3.0244		2.5021	2.5021	3.4800	2.1783	2.1180	2.3415	3.8691	3.2450	3.4804	4.0593	1.1065	1.1444	3.4651	2.7915	2.7541	3.5007
C7	2.5166	1.5371	2.8358	3.0244	1.5515	2.5021		2.5021	3.4800	2.1783	3.8691	3.2450	3.4804	4.0593	2.1180	2.3415	2.7541	3.5007	1.1065	1.1444	3.4650	2.7915
C8	2.5166	1.5371	3.0244	1.5515	2.8358	2.5021	2.5021		3.4800	2.1783	3.4804	4.0593	2.1180	2.3415	3.8691	3.2450	3.4651	2.7915	2.7541	3.5007	1.1065	1.1444
H9	1.1053	3.6910	2.1783	2.1783	2.1783	3.4800	3.4800	3.4800		4.7964	2.4916	2.5007	2.4916	2.5007	2.4916	2.5007	4.1717	4.2243	4.1717	4.2243	4.1717	4.2243
H10	3.6910	1.1053	3.4800	3.4800	3.4800	2.1783	2.1783	2.1783	4.7964		4.1717	4.2243	4.1717	4.2243	4.1717	4.2243	2.4916	2.5007	2.4916	2.5007	2.4916	2.5007
H11	2.1698	3.2777	1.1065	2.7541	3.4651	2.1180	3.8691	3.4804	2.4916	4.1717		1.7760	3.7519	2.5669	3.7519	4.3420	2.7525	2.3983	4.8595	4.3179	3.6480	4.5959
H12	2.2012	3.3308	1.1444	3.5007	2.7915	2.3415	3.2450	4.0593	2.5007	4.2243	1.7760		4.3420	3.8097	2.5669	3.8097	2.3983	3.1927	4.3179	3.3437	4.5959	5.0175
H13	2.1698	3.2777	3.4651	1.1065	2.7541	3.8691	3.4804	2.1180	2.4916	4.1717	3.7519	4.3420		1.7760	3.7519	2.5669	4.8595	4.3179	3.6480	4.5959	2.7525	2.3983
H14	2.2012	3.3308	2.7915	1.1444	3.5007	3.2450	4.0593	2.3415	2.5007	4.2243	2.5669	3.8097	1.7760		4.3420	3.8097	4.3179	3.3437	4.5959	5.0175	2.3983	3.1927
H15	2.1698	3.2777	2.7541	3.4650	1.1065	3.4804	2.1180	3.8691	2.4916	4.1717	3.7519	2.5669	3.7519	4.3420		1.7760	3.6480	4.5959	2.7525	2.3983	4.8595	4.3179
H16	2.2012	3.3308	3.5007	2.7915	1.1444	4.0593	2.3415	3.2450	2.5007	4.2243	4.3420	3.8097	2.5669	3.8097	1.7760		4.5959	5.0175	2.3983	3.1927	4.3179	3.3437
H17	3.2777	2.1698	2.1180	3.8691	3.4804	1.1065	2.7541	3.4651	4.1717	2.4916	2.7525	2.3983	4.8595	4.3179	3.6480	4.5959		1.7760	3.7519	2.5669	3.7519	4.3420
H18	3.3308	2.2012	2.3415	3.2450	4.0593	1.1444	3.5007	2.7915	4.2243	2.5007	2.3983	3.1927	4.3179	3.3437	4.5959	5.0175	1.7760		4.3420	3.8097	2.5669	3.8097
H19	3.2777	2.1698	3.8691	3.4804	2.1180	3.4651	1.1065	2.7541	4.1717	2.4916	4.8595	4.3179	3.6480	4.5959	2.7525	2.3983	3.7519	4.3420		1.7760	3.7519	2.5669
H20	3.3308	2.2012	3.2450	4.0593	2.3415	2.7915	1.1444	3.5007	4.2243	2.5007	4.3179	3.3437	4.5959	5.0175	2.3983	3.1927	2.5669	3.8097	1.7760		4.3420	3.8097
H21	3.2777	2.1698	3.4804	2.1180	3.8691	2.7541	3.4650	1.1065	4.1717	2.4916	3.6480	4.5959	2.7525	2.3983	4.8595	4.3179	3.7519	2.5669	3.7519	4.3420		1.7760
H22	3.3308	2.2012	4.0593	2.3415	3.2450	3.5007	2.7915	1.1444	4.2243	2.5007	4.5959	5.0175	2.3983	3.1927	4.3179	3.3437	4.3420	3.8097	2.5669	3.8097	1.7760

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	109.136	C1	C3	H11	109.245
C1	C3	H12	109.476	C1	C4	C8	109.136
C1	C4	H13	109.245	C1	C4	H14	109.476
C1	C5	C7	109.136	C1	C5	H15	109.245
C1	C5	H17	69.584	C2	C6	C3	109.136
C2	C6	H17	109.245	C2	C6	H18	109.476
C2	C7	C5	109.136	C2	C7	H19	109.245
C2	C7	H20	109.476	C2	C8	C4	109.136
C2	C8	H21	109.245	C2	C8	H22	109.476
C3	C1	C4	108.964	C3	C1	C5	108.964
C3	C1	H9	109.974	C3	C6	H17	104.404
C3	C6	H18	119.823	C4	C1	C5	108.964
C4	C1	H9	109.974	C4	C8	H21	104.404
C4	C8	H22	119.823	C5	C1	H9	109.974
C5	C7	H19	104.404	C5	C7	H20	119.823
C6	C2	C7	108.964	C6	C2	C8	108.964
C6	C2	H10	109.974	C6	C3	H11	104.404
C6	C3	H12	119.823	C7	C2	C8	108.964
C7	C2	H10	109.974	C7	C5	H15	104.404
C7	C5	H16	119.823	C8	C2	H10	109.974
C8	C4	H13	104.404	C8	C4	H14	119.823
H11	C3	H12	104.177	H13	C4	H14	104.177
H15	C5	H16	104.177	H17	C6	H18	104.177
H19	C7	H20	104.177	H21	C8	H22	104.177

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.027
2	C	-0.027
3	C	-0.108
4	C	-0.108
5	C	-0.108
6	C	-0.108
7	C	-0.108
8	C	-0.108
9	H	0.048
10	H	0.048
11	H	0.050
12	H	0.050
13	H	0.050
14	H	0.050
15	H	0.050
16	H	0.050
17	H	0.050
18	H	0.050
19	H	0.050
20	H	0.050
21	H	0.050
22	H	0.050

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	-49.119	0.000	0.000
y	0.000	-49.119	0.000
z	0.000	0.000	-49.306

Traceless
	x	y	z
x	0.094	0.000	0.000
y	0.000	0.094	0.000
z	0.000	0.000	-0.188

Polar
3z²-r²	-0.376
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	6.032	0.000	0.000
y	0.000	6.032	0.000
z	0.000	0.000	6.176

<r²> (average value of r²) Å²

<r²>	232.793
(<r²>)^1/2	15.258

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

using model chemistry: HF/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: HF/STO-3G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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