CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	D3H	¹A₁^'
1	2	yes	D3	¹A₁

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-311.523804
Energy at 298.15K	-311.541278
HF Energy	-311.523804
Nuclear repulsion energy	412.063191

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	2971	0.00
2	A₁	3122	2959	0.00
3	A₁	3096	2935	0.00
4	A₁	1582	1499	0.00
5	A₁	1391	1318	0.00
6	A₁	1314	1245	0.00
7	A₁	1055	999	0.00
8	A₁	967	916	0.00
9	A₁	804	762	0.00
10	A₁	636	603	0.00
11	A₁	66	63	0.00
12	A₂	3147	2983	9.01
13	A₂	3123	2960	99.37
14	A₂	3085	2924	35.58
15	A₂	1555	1474	7.65
16	A₂	1422	1348	2.82
17	A₂	1211	1148	0.00
18	A₂	1023	970	1.38
19	A₂	820	777	1.15
20	A₂	795	754	1.11
21	E	3153	2989	61.29
21	E	3153	2989	61.30
22	E	3128	2965	8.87
22	E	3128	2965	8.91
23	E	3098	2937	58.21
23	E	3098	2937	58.08
24	E	3087	2926	2.48
24	E	3087	2926	2.47
25	E	1559	1478	16.57
25	E	1559	1478	16.48
26	E	1543	1462	0.33
26	E	1543	1462	0.33
27	E	1430	1355	1.45
27	E	1430	1355	1.44
28	E	1401	1328	0.00
28	E	1401	1328	0.00
29	E	1387	1314	0.16
29	E	1387	1314	0.15
30	E	1340	1270	5.74
30	E	1340	1270	5.74
31	E	1305	1237	0.39
31	E	1305	1236	0.37
32	E	1215	1152	0.23
32	E	1215	1152	0.23
33	E	1154	1094	0.48
33	E	1154	1094	0.49
34	E	1093	1036	0.00
34	E	1093	1036	0.00
35	E	996	944	0.05
35	E	996	944	0.05
36	E	889	842	3.32
36	E	889	842	3.33
37	E	847	803	1.35
37	E	847	803	1.36
38	E	525	497	0.06
38	E	525	497	0.06
39	E	385	365	0.00
39	E	385	364	0.00
40	E	279	265	0.01
40	E	279	265	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46486.5 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 44059.9 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 wB97X-D/3-21G*

A	B	C
0.08114	0.07844	0.07844

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

Geometric Data calculated at wB97X-D/3-21G*

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	-0.106	1.436	0.769
C4	1.297	-0.626	0.769
C5	-1.191	-0.810	0.769
C6	0.106	1.436	-0.769
C7	-1.297	-0.626	-0.769
C8	1.191	-0.810	-0.769
H9	0.000	0.000	2.402
H10	0.000	0.000	-2.402
H11	0.737	2.034	1.176
H12	-1.044	1.934	1.204
H13	1.393	-1.655	1.176
H14	2.197	-0.062	1.204
H15	-2.130	-0.379	1.176
H16	-1.152	-1.871	1.204
H17	-0.737	2.034	-1.176
H18	1.044	1.934	-1.204
H19	-1.393	-1.655	-1.176
H20	-2.197	-0.062	-1.204
H21	2.130	-0.379	-1.176
H22	1.152	-1.871	-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		2.5870	1.5325	1.5325	1.5325	2.5150	2.5150	2.5150	1.1084	3.6953	2.1666	2.1995	2.1666	2.1995	2.1666	2.1995	3.2830	3.3269	3.2830	3.3269	3.2830	3.3269
C2	2.5870		2.5150	2.5150	2.5150	1.5325	1.5325	1.5325	3.6953	1.1084	3.2830	3.3269	3.2830	3.3269	3.2830	3.3269	2.1666	2.1995	2.1666	2.1995	2.1666	2.1995
C3	1.5325	2.5150		2.4938	2.4938	1.5516	2.8340	3.0144	2.1773	3.4820	1.1109	1.1481	3.4595	2.7816	2.7489	3.4961	2.1298	2.3373	3.8719	3.2415	3.4748	4.0513
C4	1.5325	2.5150	2.4938		2.4938	2.8340	3.0144	1.5516	2.1773	3.4820	2.7489	3.4961	1.1109	1.1481	3.4595	2.7816	3.8719	3.2415	3.4748	4.0513	2.1298	2.3373
C5	1.5325	2.5150	2.4938	2.4938		3.0144	1.5516	2.8340	2.1773	3.4820	3.4595	2.7816	2.7489	3.4961	1.1109	1.1481	3.4748	4.0513	2.1298	2.3373	3.8719	3.2415
C6	2.5150	1.5325	1.5516	2.8340	3.0144		2.4938	2.4938	3.4820	2.1773	2.1298	2.3373	3.8719	3.2415	3.4748	4.0513	1.1109	1.1481	3.4595	2.7816	2.7489	3.4961
C7	2.5150	1.5325	2.8340	3.0144	1.5516	2.4938		2.4938	3.4820	2.1773	3.8719	3.2415	3.4748	4.0513	2.1298	2.3373	2.7489	3.4961	1.1109	1.1481	3.4595	2.7816
C8	2.5150	1.5325	3.0144	1.5516	2.8340	2.4938	2.4938		3.4820	2.1773	3.4748	4.0513	2.1298	2.3373	3.8719	3.2415	3.4595	2.7816	2.7489	3.4961	1.1109	1.1481
H9	1.1084	3.6953	2.1773	2.1773	2.1773	3.4820	3.4820	3.4820		4.8037	2.4867	2.5029	2.4867	2.5029	2.4867	2.5029	4.1809	4.2230	4.1809	4.2230	4.1809	4.2230
H10	3.6953	1.1084	3.4820	3.4820	3.4820	2.1773	2.1773	2.1773	4.8037		4.1809	4.2230	4.1809	4.2230	4.1809	4.2230	2.4867	2.5029	2.4867	2.5029	2.4867	2.5029
H11	2.1666	3.2830	1.1109	2.7489	3.4595	2.1298	3.8719	3.4748	2.4867	4.1809		1.7843	3.7472	2.5549	3.7472	4.3385	2.7751	2.4019	4.8659	4.3203	3.6462	4.5924
H12	2.1995	3.3269	1.1481	3.4961	2.7816	2.3373	3.2415	4.0513	2.5029	4.2230	1.7843		4.3385	3.8065	2.5549	3.8065	2.4019	3.1881	4.3203	3.3334	4.5924	5.0104
H13	2.1666	3.2830	3.4595	1.1109	2.7489	3.8719	3.4748	2.1298	2.4867	4.1809	3.7472	4.3385		1.7843	3.7472	2.5549	4.8659	4.3203	3.6462	4.5924	2.7751	2.4019
H14	2.1995	3.3269	2.7816	1.1481	3.4961	3.2415	4.0513	2.3373	2.5029	4.2230	2.5549	3.8065	1.7843		4.3385	3.8065	4.3203	3.3334	4.5924	5.0104	2.4019	3.1881
H15	2.1666	3.2830	2.7489	3.4595	1.1109	3.4748	2.1298	3.8719	2.4867	4.1809	3.7472	2.5549	3.7472	4.3385		1.7843	3.6462	4.5924	2.7751	2.4019	4.8659	4.3203
H16	2.1995	3.3269	3.4961	2.7816	1.1481	4.0513	2.3373	3.2415	2.5029	4.2230	4.3385	3.8065	2.5549	3.8065	1.7843		4.5924	5.0104	2.4019	3.1881	4.3203	3.3334
H17	3.2830	2.1666	2.1298	3.8719	3.4748	1.1109	2.7489	3.4595	4.1809	2.4867	2.7751	2.4019	4.8659	4.3203	3.6462	4.5924		1.7843	3.7472	2.5549	3.7472	4.3385
H18	3.3269	2.1995	2.3373	3.2415	4.0513	1.1481	3.4961	2.7816	4.2230	2.5029	2.4019	3.1881	4.3203	3.3334	4.5924	5.0104	1.7843		4.3385	3.8065	2.5549	3.8065
H19	3.2830	2.1666	3.8719	3.4748	2.1298	3.4595	1.1109	2.7489	4.1809	2.4867	4.8659	4.3203	3.6462	4.5924	2.7751	2.4019	3.7472	4.3385		1.7843	3.7472	2.5549
H20	3.3269	2.1995	3.2415	4.0513	2.3373	2.7816	1.1481	3.4961	4.2230	2.5029	4.3203	3.3334	4.5924	5.0104	2.4019	3.1881	2.5549	3.8065	1.7843		4.3385	3.8065
H21	3.2830	2.1666	3.4748	2.1298	3.8719	2.7489	3.4595	1.1109	4.1809	2.4867	3.6462	4.5924	2.7751	2.4019	4.8659	4.3203	3.7472	2.5549	3.7472	4.3385		1.7843
H22	3.3269	2.1995	4.0513	2.3373	3.2415	3.4961	2.7816	1.1481	4.2230	2.5029	4.5924	5.0104	2.4019	3.1881	4.3203	3.3334	4.3385	3.8065	2.5549	3.8065	1.7843

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	109.261	C1	C3	H11	109.057
C1	C3	H12	109.436	C1	C4	C8	109.261
C1	C4	H13	109.057	C1	C4	H14	109.436
C1	C5	C7	109.261	C1	C5	H15	109.057
C1	C5	H17	69.987	C2	C6	C3	109.261
C2	C6	H17	109.057	C2	C6	H18	109.436
C2	C7	C5	109.261	C2	C7	H19	109.057
C2	C7	H20	109.436	C2	C8	C4	109.261
C2	C8	H21	109.057	C2	C8	H22	109.436
C3	C1	C4	108.905	C3	C1	C5	108.905
C3	C1	H9	110.032	C3	C6	H17	105.041
C3	C6	H18	119.183	C4	C1	C5	108.905
C4	C1	H9	110.032	C4	C8	H21	105.041
C4	C8	H22	119.183	C5	C1	H9	110.032
C5	C7	H19	105.041	C5	C7	H20	119.183
C6	C2	C7	108.905	C6	C2	C8	108.905
C6	C2	H10	110.032	C6	C3	H11	105.041
C6	C3	H12	119.183	C7	C2	C8	108.905
C7	C2	H10	110.032	C7	C5	H15	105.041
C7	C5	H16	119.183	C8	C2	H10	110.032
C8	C4	H13	105.041	C8	C4	H14	119.183
H11	C3	H12	104.330	H13	C4	H14	104.331
H15	C5	H16	104.331	H17	C6	H18	104.330
H19	C7	H20	104.331	H21	C8	H22	104.331

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.287
2	C	-0.287
3	C	-0.382
4	C	-0.382
5	C	-0.382
6	C	-0.382
7	C	-0.382
8	C	-0.382
9	H	0.205
10	H	0.205
11	H	0.205
12	H	0.203
13	H	0.205
14	H	0.203
15	H	0.205
16	H	0.203
17	H	0.205
18	H	0.203
19	H	0.205
20	H	0.203
21	H	0.205
22	H	0.203

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	-51.158	0.000	0.000
y	0.000	-51.158	0.000
z	0.000	0.000	-51.189

Traceless
	x	y	z
x	0.016	0.000	0.000
y	0.000	0.016	0.000
z	0.000	0.000	-0.032

Polar
3z²-r²	-0.063
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	10.716	0.000	0.004
y	0.000	10.725	0.000
z	0.004	0.000	10.730

<r²> (average value of r²) Å²

<r²>	232.678
(<r²>)^1/2	15.254

Conformer 2 (D3)

Jump to S1C1

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-311.523814
Energy at 298.15K	-311.541377
HF Energy	-311.523814
Nuclear repulsion energy	412.200516

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	2971	0.00
2	A₁	3122	2959	0.00
3	A₁	3095	2934	0.00
4	A₁	1584	1501	0.00
5	A₁	1391	1318	0.00
6	A₁	1314	1245	0.00
7	A₁	1054	999	0.00
8	A₁	969	918	0.00
9	A₁	805	763	0.00
10	A₁	636	603	0.00
11	A₁	106	100	0.00
12	A₂	3146	2982	12.55
13	A₂	3124	2961	94.50
14	A₂	3084	2923	35.95
15	A₂	1555	1474	7.59
16	A₂	1422	1348	3.00
17	A₂	1211	1147	0.00
18	A₂	1026	972	1.31
19	A₂	820	777	1.15
20	A₂	794	752	1.18
21	E	3153	2988	59.90
21	E	3153	2988	59.89
22	E	3128	2965	11.81
22	E	3128	2965	11.75
23	E	3097	2935	55.87
23	E	3097	2935	55.73
24	E	3086	2925	3.33
24	E	3086	2925	3.31
25	E	1561	1479	16.83
25	E	1561	1479	16.73
26	E	1545	1465	0.12
26	E	1545	1465	0.13
27	E	1429	1355	1.44
27	E	1429	1355	1.43
28	E	1401	1328	0.00
28	E	1401	1328	0.00
29	E	1387	1314	0.14
29	E	1387	1314	0.14
30	E	1339	1269	5.54
30	E	1339	1269	5.54
31	E	1305	1237	0.50
31	E	1305	1236	0.48
32	E	1214	1150	0.24
32	E	1213	1150	0.23
33	E	1155	1095	0.54
33	E	1155	1094	0.55
34	E	1092	1035	0.00
34	E	1092	1035	0.01
35	E	996	944	0.05
35	E	996	944	0.05
36	E	889	843	3.40
36	E	889	843	3.41
37	E	850	805	1.24
37	E	850	805	1.25
38	E	525	498	0.07
38	E	525	498	0.07
39	E	386	366	0.00
39	E	386	366	0.00
40	E	284	269	0.01
40	E	284	269	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46515.5 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 44087.4 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 wB97X-D/3-21G*

A	B	C
0.08118	0.07855	0.07855

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.298
C2	0.000	0.000	-1.298
C3	-0.048	1.449	0.776
C4	1.279	-0.683	0.776
C5	-1.231	-0.766	0.776
C6	0.048	1.449	-0.776
C7	-1.279	-0.683	-0.776
C8	1.231	-0.766	-0.776
H9	0.000	0.000	2.393
H10	0.000	0.000	-2.393
H11	0.781	2.021	1.215
H12	-0.974	1.928	1.111
H13	1.359	-1.687	1.215
H14	2.157	-0.120	1.111
H15	-2.140	-0.334	1.215
H16	-1.182	-1.808	1.111
H17	-0.781	2.021	-1.215
H18	0.974	1.928	-1.111
H19	-1.359	-1.687	-1.215
H20	-2.157	-0.120	-1.111
H21	2.140	-0.334	-1.215
H22	1.182	-1.808	-1.111

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		2.5966	1.5411	1.5411	1.5411	2.5303	2.5303	2.5303	1.0951	3.6917	2.1679	2.1680	2.1679	2.1680	2.1679	2.1680	3.3177	3.2361	3.3177	3.2361	3.3177	3.2361
C2	2.5966		2.5303	2.5303	2.5303	1.5411	1.5411	1.5411	3.6917	1.0951	3.3177	3.2361	3.3177	3.2361	3.3177	3.2361	2.1679	2.1680	2.1679	2.1680	2.1679	2.1680
C3	1.5411	2.5303		2.5110	2.5110	1.5540	2.9096	2.9911	2.1724	3.4848	1.0986	1.0955	3.4650	2.7267	2.7837	3.4648	2.1965	2.1988	3.9387	3.2356	3.4535	3.9597
C4	1.5411	2.5303	2.5110		2.5110	2.9096	2.9911	1.5540	2.1724	3.4848	2.7837	3.4648	1.0986	1.0955	3.4650	2.7267	3.9387	3.2356	3.4535	3.9597	2.1965	2.1988
C5	1.5411	2.5303	2.5110	2.5110		2.9911	1.5540	2.9096	2.1724	3.4848	3.4650	2.7267	2.7837	3.4648	1.0986	1.0955	3.4535	3.9597	2.1965	2.1988	3.9387	3.2356
C6	2.5303	1.5411	1.5540	2.9096	2.9911		2.5110	2.5110	3.4848	2.1724	2.1965	2.1988	3.9387	3.2356	3.4535	3.9597	1.0986	1.0955	3.4650	2.7267	2.7837	3.4648
C7	2.5303	1.5411	2.9096	2.9911	1.5540	2.5110		2.5110	3.4848	2.1724	3.9387	3.2356	3.4535	3.9597	2.1965	2.1988	2.7837	3.4648	1.0986	1.0955	3.4650	2.7267
C8	2.5303	1.5411	2.9911	1.5540	2.9096	2.5110	2.5110		3.4848	2.1724	3.4535	3.9597	2.1965	2.1988	3.9387	3.2356	3.4650	2.7267	2.7837	3.4648	1.0986	1.0955
H9	1.0951	3.6917	2.1724	2.1724	2.1724	3.4848	3.4848	3.4848		4.7868	2.4663	2.5117	2.4663	2.5117	2.4663	2.5117	4.2083	4.1169	4.2083	4.1169	4.2083	4.1169
H10	3.6917	1.0951	3.4848	3.4848	3.4848	2.1724	2.1724	2.1724	4.7868		4.2083	4.1169	4.2083	4.1169	4.2083	4.1169	2.4663	2.5117	2.4663	2.5117	2.4663	2.5117
H11	2.1679	3.3177	1.0986	2.7837	3.4650	2.1965	3.9387	3.4535	2.4663	4.2083		1.7610	3.7522	2.5465	3.7522	4.3036	2.8882	2.3358	4.9221	4.3155	3.6455	4.4973
H12	2.1680	3.2361	1.0955	3.4648	2.7267	2.1988	3.2356	3.9597	2.5117	4.1169	1.7610		4.3036	3.7411	2.5465	3.7411	2.3358	2.9560	4.3155	3.2454	4.4973	4.8523
H13	2.1679	3.3177	3.4650	1.0986	2.7837	3.9387	3.4535	2.1965	2.4663	4.2083	3.7522	4.3036		1.7610	3.7522	2.5465	4.9221	4.3155	3.6455	4.4973	2.8882	2.3358
H14	2.1680	3.2361	2.7267	1.0955	3.4648	3.2356	3.9597	2.1988	2.5117	4.1169	2.5465	3.7411	1.7610		4.3036	3.7411	4.3155	3.2454	4.4973	4.8523	2.3358	2.9560
H15	2.1679	3.3177	2.7837	3.4650	1.0986	3.4535	2.1965	3.9387	2.4663	4.2083	3.7522	2.5465	3.7522	4.3036		1.7610	3.6455	4.4973	2.8882	2.3358	4.9221	4.3155
H16	2.1680	3.2361	3.4648	2.7267	1.0955	3.9597	2.1988	3.2356	2.5117	4.1169	4.3036	3.7411	2.5465	3.7411	1.7610		4.4973	4.8523	2.3358	2.9560	4.3155	3.2454
H17	3.3177	2.1679	2.1965	3.9387	3.4535	1.0986	2.7837	3.4650	4.2083	2.4663	2.8882	2.3358	4.9221	4.3155	3.6455	4.4973		1.7610	3.7522	2.5465	3.7522	4.3036
H18	3.2361	2.1680	2.1988	3.2356	3.9597	1.0955	3.4648	2.7267	4.1169	2.5117	2.3358	2.9560	4.3155	3.2454	4.4973	4.8523	1.7610		4.3036	3.7411	2.5465	3.7411
H19	3.3177	2.1679	3.9387	3.4535	2.1965	3.4650	1.0986	2.7837	4.2083	2.4663	4.9221	4.3155	3.6455	4.4973	2.8882	2.3358	3.7522	4.3036		1.7610	3.7522	2.5465
H20	3.2361	2.1680	3.2356	3.9597	2.1988	2.7267	1.0955	3.4648	4.1169	2.5117	4.3155	3.2454	4.4973	4.8523	2.3358	2.9560	2.5465	3.7411	1.7610		4.3036	3.7411
H21	3.3177	2.1679	3.4535	2.1965	3.9387	2.7837	3.4650	1.0986	4.2083	2.4663	3.6455	4.4973	2.8882	2.3358	4.9221	4.3155	3.7522	2.5465	3.7522	4.3036		1.7610
H22	3.2361	2.1680	3.9597	2.1988	3.2356	3.4648	2.7267	1.0955	4.1169	2.5117	4.4973	4.8523	2.3358	2.9560	4.3155	3.2454	4.3036	3.7411	2.5465	3.7411	1.7610

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	109.672	C1	C3	H11	109.277
C1	C3	H12	109.462	C1	C4	C8	109.672
C1	C4	H13	109.277	C1	C4	H14	109.462
C1	C5	C7	109.672	C1	C5	H15	109.277
C1	C5	H17	71.969	C2	C6	C3	109.672
C2	C6	H17	109.277	C2	C6	H18	109.462
C2	C7	C5	109.672	C2	C7	H19	109.277
C2	C7	H20	109.462	C2	C8	C4	109.672
C2	C8	H21	109.277	C2	C8	H22	109.462
C3	C1	C4	109.112	C3	C1	C5	109.112
C3	C1	H9	109.828	C3	C6	H17	110.626
C3	C6	H18	110.989	C4	C1	C5	109.112
C4	C1	H9	109.828	C4	C8	H21	110.626
C4	C8	H22	110.989	C5	C1	H9	109.828
C5	C7	H19	110.626	C5	C7	H20	110.989
C6	C2	C7	109.112	C6	C2	C8	109.112
C6	C2	H10	109.828	C6	C3	H11	110.626
C6	C3	H12	110.989	C7	C2	C8	109.112
C7	C2	H10	109.828	C7	C5	H15	110.626
C7	C5	H16	110.989	C8	C2	H10	109.828
C8	C4	H13	110.626	C8	C4	H14	110.989
H11	C3	H12	106.758	H13	C4	H14	106.758
H15	C5	H16	106.758	H17	C6	H18	106.758
H19	C7	H20	106.758	H21	C8	H22	106.758

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.286
2	C	-0.286
3	C	-0.382
4	C	-0.382
5	C	-0.382
6	C	-0.382
7	C	-0.382
8	C	-0.382
9	H	0.205
10	H	0.205
11	H	0.205
12	H	0.203
13	H	0.205
14	H	0.203
15	H	0.205
16	H	0.203
17	H	0.205
18	H	0.203
19	H	0.205
20	H	0.203
21	H	0.205
22	H	0.203

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	-51.159	0.000	0.000
y	0.000	-51.159	0.000
z	0.000	0.000	-51.191

Traceless
	x	y	z
x	0.016	0.000	0.000
y	0.000	0.016	0.000
z	0.000	0.000	-0.032

Polar
3z²-r²	-0.063
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	10.717	0.000	0.004
y	0.000	10.726	0.000
z	0.004	0.000	10.724

<r²> (average value of r²) Å²

<r²>	232.473
(<r²>)^1/2	15.247

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

using model chemistry: wB97X-D/3-21G*

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: wB97X-D/3-21G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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