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 wB97X-D/6-31G*

	hartrees
Energy at 0K	-313.206727
Energy at 298.15K	-313.224116
HF Energy	-313.206727
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3108	2948	0.00
2	A₁	3100	2940	0.00
3	A₁	3076	2917	0.00
4	A₁	1562	1481	0.00
5	A₁	1396	1324	0.00
6	A₁	1284	1218	0.00
7	A₁	1057	1003	0.00
8	A₁	948	899	0.00
9	A₁	805	764	0.00
10	A₁	636	603	0.00
11	A₁	56	53	0.00
12	A₂	3123	2962	7.72
13	A₂	3098	2939	154.46
14	A₂	3064	2907	47.64
15	A₂	1533	1454	2.25
16	A₂	1404	1332	0.59
17	A₂	1165	1105	0.01
18	A₂	1006	954	0.94
19	A₂	821	779	0.30
20	A₂	799	758	0.17
21	E	3129	2968	93.23
21	E	3129	2968	93.19
22	E	3106	2946	8.28
22	E	3106	2946	8.28
23	E	3078	2919	82.77
23	E	3078	2919	82.89
24	E	3066	2908	2.29
24	E	3066	2908	2.28
25	E	1539	1460	8.55
25	E	1539	1460	8.48
26	E	1517	1439	0.08
26	E	1517	1439	0.09
27	E	1409	1337	0.02
27	E	1409	1337	0.02
28	E	1385	1313	0.07
28	E	1385	1313	0.07
29	E	1360	1290	0.03
29	E	1360	1290	0.03
30	E	1334	1265	2.95
30	E	1334	1265	2.96
31	E	1282	1216	0.13
31	E	1282	1216	0.12
32	E	1187	1126	0.03
32	E	1187	1126	0.03
33	E	1137	1079	0.13
33	E	1137	1078	0.13
34	E	1100	1043	0.08
34	E	1100	1043	0.07
35	E	988	937	0.01
35	E	988	937	0.01
36	E	897	851	1.47
36	E	897	851	1.50
37	E	845	801	0.84
37	E	845	801	0.83
38	E	515	488	0.02
38	E	515	488	0.03
39	E	385	365	0.05
39	E	385	365	0.06
40	E	285	270	0.00
40	E	285	270	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46063.5 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 43691.3 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 wB97X-D/6-31G*

A	B	C
0.08147	0.07864	0.07864

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.290
C2	0.000	0.000	-1.290
C3	-0.105	1.434	0.767
C4	1.295	-0.626	0.767
C5	-1.189	-0.808	0.767
C6	0.105	1.434	-0.767
C7	-1.295	-0.626	-0.767
C8	1.189	-0.808	-0.767
H9	0.000	0.000	2.399
H10	0.000	0.000	-2.399
H11	0.736	2.034	1.173
H12	-1.042	1.933	1.203
H13	1.393	-1.655	1.173
H14	2.195	-0.064	1.203
H15	-2.130	-0.379	1.173
H16	-1.153	-1.869	1.203
H17	-0.736	2.034	-1.173
H18	1.042	1.933	-1.203
H19	-1.393	-1.655	-1.173
H20	-2.195	-0.064	-1.203
H21	2.130	-0.379	-1.173
H22	1.153	-1.869	-1.203

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		2.5809	1.5304	1.5304	1.5304	2.5099	2.5099	2.5099	1.1088	3.6897	2.1665	2.1978	2.1665	2.1978	2.1665	2.1978	3.2784	3.3224	3.2784	3.3224	3.2784	3.3224
C2	2.5809		2.5099	2.5099	2.5099	1.5304	1.5304	1.5304	3.6897	1.1088	3.2784	3.3224	3.2784	3.3224	3.2784	3.3224	2.1665	2.1978	2.1665	2.1978	2.1665	2.1978
C3	1.5304	2.5099		2.4907	2.4907	1.5476	2.8302	3.0091	2.1756	3.4772	1.1105	1.1476	3.4572	2.7795	2.7483	3.4927	2.1261	2.3332	3.8682	3.2390	3.4706	4.0463
C4	1.5304	2.5099	2.4907		2.4907	2.8302	3.0091	1.5476	2.1756	3.4772	2.7483	3.4927	1.1105	1.1476	3.4572	2.7795	3.8682	3.2390	3.4706	4.0463	2.1261	2.3332
C5	1.5304	2.5099	2.4907	2.4907		3.0091	1.5476	2.8302	2.1756	3.4772	3.4572	2.7795	2.7483	3.4927	1.1105	1.1476	3.4706	4.0463	2.1261	2.3332	3.8682	3.2390
C6	2.5099	1.5304	1.5476	2.8302	3.0091		2.4907	2.4907	3.4772	2.1756	2.1261	2.3332	3.8682	3.2390	3.4706	4.0463	1.1105	1.1476	3.4572	2.7795	2.7483	3.4927
C7	2.5099	1.5304	2.8302	3.0091	1.5476	2.4907		2.4907	3.4772	2.1756	3.8682	3.2390	3.4706	4.0463	2.1261	2.3332	2.7483	3.4927	1.1105	1.1476	3.4572	2.7795
C8	2.5099	1.5304	3.0091	1.5476	2.8302	2.4907	2.4907		3.4772	2.1756	3.4706	4.0463	2.1261	2.3332	3.8682	3.2390	3.4572	2.7795	2.7483	3.4927	1.1105	1.1476
H9	1.1088	3.6897	2.1756	2.1756	2.1756	3.4772	3.4772	3.4772		4.7985	2.4867	2.5008	2.4867	2.5008	2.4867	2.5008	4.1762	4.2187	4.1762	4.2187	4.1762	4.2187
H10	3.6897	1.1088	3.4772	3.4772	3.4772	2.1756	2.1756	2.1756	4.7985		4.1762	4.2187	4.1762	4.2187	4.1762	4.2187	2.4867	2.5008	2.4867	2.5008	2.4867	2.5008
H11	2.1665	3.2784	1.1105	2.7483	3.4572	2.1261	3.8682	3.4706	2.4867	4.1762		1.7816	3.7469	2.5555	3.7469	4.3364	2.7698	2.3974	4.8628	4.3173	3.6427	4.5882
H12	2.1978	3.3224	1.1476	3.4927	2.7795	2.3332	3.2390	4.0463	2.5008	4.2187	1.7816		4.3364	3.8036	2.5555	3.8036	2.3974	3.1829	4.3173	3.3322	4.5882	5.0060
H13	2.1665	3.2784	3.4572	1.1105	2.7483	3.8682	3.4706	2.1261	2.4867	4.1762	3.7469	4.3364		1.7816	3.7469	2.5555	4.8628	4.3173	3.6427	4.5882	2.7698	2.3974
H14	2.1978	3.3224	2.7795	1.1476	3.4927	3.2390	4.0463	2.3332	2.5008	4.2187	2.5555	3.8036	1.7816		4.3364	3.8036	4.3173	3.3322	4.5882	5.0060	2.3974	3.1829
H15	2.1665	3.2784	2.7483	3.4572	1.1105	3.4706	2.1261	3.8682	2.4867	4.1762	3.7469	2.5555	3.7469	4.3364		1.7816	3.6427	4.5882	2.7698	2.3974	4.8628	4.3173
H16	2.1978	3.3224	3.4927	2.7795	1.1476	4.0463	2.3332	3.2390	2.5008	4.2187	4.3364	3.8036	2.5555	3.8036	1.7816		4.5882	5.0060	2.3974	3.1829	4.3173	3.3322
H17	3.2784	2.1665	2.1261	3.8682	3.4706	1.1105	2.7483	3.4572	4.1762	2.4867	2.7698	2.3974	4.8628	4.3173	3.6427	4.5882		1.7816	3.7469	2.5555	3.7469	4.3364
H18	3.3224	2.1978	2.3332	3.2390	4.0463	1.1476	3.4927	2.7795	4.2187	2.5008	2.3974	3.1829	4.3173	3.3322	4.5882	5.0060	1.7816		4.3364	3.8036	2.5555	3.8036
H19	3.2784	2.1665	3.8682	3.4706	2.1261	3.4572	1.1105	2.7483	4.1762	2.4867	4.8628	4.3173	3.6427	4.5882	2.7698	2.3974	3.7469	4.3364		1.7816	3.7469	2.5555
H20	3.3224	2.1978	3.2390	4.0463	2.3332	2.7795	1.1476	3.4927	4.2187	2.5008	4.3173	3.3322	4.5882	5.0060	2.3974	3.1829	2.5555	3.8036	1.7816		4.3364	3.8036
H21	3.2784	2.1665	3.4706	2.1261	3.8682	2.7483	3.4572	1.1105	4.1762	2.4867	3.6427	4.5882	2.7698	2.3974	4.8628	4.3173	3.7469	2.5555	3.7469	4.3364		1.7816
H22	3.3224	2.1978	4.0463	2.3332	3.2390	3.4927	2.7795	1.1476	4.2187	2.5008	4.5882	5.0060	2.3974	3.1829	4.3173	3.3322	4.3364	3.8036	2.5555	3.8036	1.7816

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	109.254	C1	C3	H11	109.208
C1	C3	H12	109.469	C1	C4	C8	109.254
C1	C4	H13	109.208	C1	C4	H14	109.469
C1	C5	C7	109.254	C1	C5	H15	109.209
C1	C5	H17	69.964	C2	C6	C3	109.254
C2	C6	H17	109.208	C2	C6	H18	109.469
C2	C7	C5	109.254	C2	C7	H19	109.208
C2	C7	H20	109.469	C2	C8	C4	109.254
C2	C8	H21	109.209	C2	C8	H22	109.469
C3	C1	C4	108.922	C3	C1	C5	108.922
C3	C1	H9	110.015	C3	C6	H17	105.043
C3	C6	H18	119.173	C4	C1	C5	108.922
C4	C1	H9	110.015	C4	C8	H21	105.043
C4	C8	H22	119.173	C5	C1	H9	110.015
C5	C7	H19	105.043	C5	C7	H20	119.173
C6	C2	C7	108.922	C6	C2	C8	108.922
C6	C2	H10	110.015	C6	C3	H11	105.043
C6	C3	H12	119.173	C7	C2	C8	108.922
C7	C2	H10	110.015	C7	C5	H15	105.043
C7	C5	H16	119.173	C8	C2	H10	110.015
C8	C4	H13	105.043	C8	C4	H14	119.173
H11	C3	H12	104.173	H13	C4	H14	104.173
H15	C5	H16	104.173	H17	C6	H18	104.173
H19	C7	H20	104.173	H21	C8	H22	104.173

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.132
2	C	-0.132
3	C	-0.309
4	C	-0.309
5	C	-0.309
6	C	-0.309
7	C	-0.309
8	C	-0.309
9	H	0.143
10	H	0.143
11	H	0.154
12	H	0.151
13	H	0.154
14	H	0.151
15	H	0.154
16	H	0.151
17	H	0.154
18	H	0.151
19	H	0.154
20	H	0.151
21	H	0.154
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	-50.986	0.000	0.000
y	0.000	-50.986	0.000
z	0.000	0.000	-51.146

Traceless
	x	y	z
x	0.080	0.000	0.000
y	0.000	0.080	0.000
z	0.000	0.000	-0.160

Polar
3z²-r²	-0.320
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	11.358	0.000	0.002
y	0.000	11.359	0.000
z	0.002	0.000	11.361

<r²> (average value of r²) Å²

<r²>	232.229
(<r²>)^1/2	15.239

Conformer 2 (D3)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-313.206727
Energy at 298.15K	-313.224117
HF Energy	-313.206727
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3108	2948	0.00
2	A₁	3100	2940	0.00
3	A₁	3076	2917	0.00
4	A₁	1562	1481	0.00
5	A₁	1396	1324	0.00
6	A₁	1284	1218	0.00
7	A₁	1057	1003	0.00
8	A₁	948	899	0.00
9	A₁	805	764	0.00
10	A₁	636	603	0.00
11	A₁	56	53	0.00
12	A₂	3123	2962	7.68
13	A₂	3098	2939	154.49
14	A₂	3064	2907	47.67
15	A₂	1533	1454	2.25
16	A₂	1404	1332	0.59
17	A₂	1165	1105	0.01
18	A₂	1006	954	0.94
19	A₂	821	779	0.30
20	A₂	799	758	0.17
21	E	3129	2968	93.25
21	E	3129	2968	93.21
22	E	3106	2946	8.23
22	E	3106	2946	8.23
23	E	3078	2919	82.81
23	E	3078	2919	82.94
24	E	3066	2908	2.28
24	E	3066	2908	2.26
25	E	1539	1460	8.55
25	E	1539	1460	8.49
26	E	1517	1439	0.08
26	E	1517	1439	0.08
27	E	1409	1337	0.02
27	E	1409	1337	0.02
28	E	1385	1313	0.07
28	E	1385	1313	0.07
29	E	1360	1290	0.03
29	E	1360	1290	0.03
30	E	1334	1265	2.95
30	E	1334	1265	2.96
31	E	1282	1216	0.13
31	E	1282	1216	0.12
32	E	1187	1126	0.03
32	E	1187	1126	0.03
33	E	1137	1079	0.13
33	E	1137	1078	0.13
34	E	1100	1043	0.08
34	E	1100	1043	0.07
35	E	988	937	0.01
35	E	988	937	0.01
36	E	897	851	1.47
36	E	897	851	1.50
37	E	845	801	0.84
37	E	845	801	0.83
38	E	515	488	0.02
38	E	515	488	0.03
39	E	385	365	0.05
39	E	385	365	0.06
40	E	285	270	0.00
40	E	285	270	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46063.9 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 43691.6 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 wB97X-D/6-31G*

A	B	C
0.08147	0.07864	0.07864

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

Geometric Data calculated at wB97X-D/6-31G*

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	-0.046	1.445	0.773
C4	1.274	-0.683	0.773
C5	-1.229	-0.762	0.773
C6	0.046	1.445	-0.773
C7	-1.274	-0.683	-0.773
C8	1.229	-0.762	-0.773
H9	0.000	0.000	2.389
H10	0.000	0.000	-2.389
H11	0.780	2.021	1.212
H12	-0.968	1.929	1.114
H13	1.360	-1.686	1.212
H14	2.155	-0.126	1.114
H15	-2.140	-0.335	1.212
H16	-1.186	-1.803	1.114
H17	-0.780	2.021	-1.212
H18	0.968	1.929	-1.114
H19	-1.360	-1.686	-1.212
H20	-2.155	-0.126	-1.114
H21	2.140	-0.335	-1.212
H22	1.186	-1.803	-1.114

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		2.5863	1.5367	1.5367	1.5367	2.5217	2.5217	2.5217	1.0959	3.6822	2.1679	2.1658	2.1679	2.1658	2.1679	2.1658	3.3121	3.2329	3.3121	3.2329	3.3121	3.2329
C2	2.5863		2.5217	2.5217	2.5217	1.5367	1.5367	1.5367	3.6822	1.0959	3.3121	3.2329	3.3121	3.2329	3.3121	3.2329	2.1679	2.1658	2.1679	2.1658	2.1679	2.1658
C3	1.5367	2.5217		2.5044	2.5044	1.5482	2.9032	2.9808	2.1687	3.4768	1.0985	1.0961	3.4605	2.7251	2.7837	3.4596	2.1935	2.1956	3.9337	3.2366	3.4477	3.9532
C4	1.5367	2.5217	2.5044		2.5044	2.9032	2.9808	1.5482	2.1687	3.4768	2.7837	3.4596	1.0985	1.0961	3.4605	2.7251	3.9337	3.2366	3.4477	3.9532	2.1935	2.1956
C5	1.5367	2.5217	2.5044	2.5044		2.9808	1.5482	2.9032	2.1687	3.4768	3.4605	2.7251	2.7837	3.4596	1.0985	1.0961	3.4477	3.9532	2.1935	2.1956	3.9337	3.2366
C6	2.5217	1.5367	1.5482	2.9032	2.9808		2.5044	2.5044	3.4768	2.1687	2.1935	2.1956	3.9337	3.2366	3.4477	3.9532	1.0985	1.0961	3.4605	2.7251	2.7837	3.4596
C7	2.5217	1.5367	2.9032	2.9808	1.5482	2.5044		2.5044	3.4768	2.1687	3.9337	3.2366	3.4477	3.9532	2.1935	2.1956	2.7837	3.4596	1.0985	1.0961	3.4605	2.7251
C8	2.5217	1.5367	2.9808	1.5482	2.9032	2.5044	2.5044		3.4768	2.1687	3.4477	3.9532	2.1935	2.1956	3.9337	3.2366	3.4605	2.7251	2.7837	3.4596	1.0985	1.0961
H9	1.0959	3.6822	2.1687	2.1687	2.1687	3.4768	3.4768	3.4768		4.7781	2.4654	2.5071	2.4654	2.5071	2.4654	2.5071	4.2026	4.1143	4.2026	4.1143	4.2026	4.1143
H10	3.6822	1.0959	3.4768	3.4768	3.4768	2.1687	2.1687	2.1687	4.7781		4.2026	4.1143	4.2026	4.1143	4.2026	4.1143	2.4654	2.5071	2.4654	2.5071	2.4654	2.5071
H11	2.1679	3.3121	1.0985	2.7837	3.4605	2.1935	3.9337	3.4477	2.4654	4.2026		1.7538	3.7523	2.5511	3.7523	4.3013	2.8833	2.3352	4.9196	4.3166	3.6436	4.4941
H12	2.1658	3.2329	1.0961	3.4596	2.7251	2.1956	3.2366	3.9532	2.5071	4.1143	1.7538		4.3013	3.7384	2.5511	3.7384	2.3352	2.9514	4.3166	3.2545	4.4941	4.8510
H13	2.1679	3.3121	3.4605	1.0985	2.7837	3.9337	3.4477	2.1935	2.4654	4.2026	3.7523	4.3013		1.7538	3.7523	2.5511	4.9196	4.3166	3.6436	4.4941	2.8833	2.3352
H14	2.1658	3.2329	2.7251	1.0961	3.4596	3.2366	3.9532	2.1956	2.5071	4.1143	2.5511	3.7384	1.7538		4.3013	3.7384	4.3166	3.2545	4.4941	4.8510	2.3352	2.9514
H15	2.1679	3.3121	2.7837	3.4605	1.0985	3.4477	2.1935	3.9337	2.4654	4.2026	3.7523	2.5511	3.7523	4.3013		1.7538	3.6436	4.4941	2.8833	2.3352	4.9196	4.3166
H16	2.1658	3.2329	3.4596	2.7251	1.0961	3.9532	2.1956	3.2366	2.5071	4.1143	4.3013	3.7384	2.5511	3.7384	1.7538		4.4941	4.8510	2.3352	2.9514	4.3166	3.2545
H17	3.3121	2.1679	2.1935	3.9337	3.4477	1.0985	2.7837	3.4605	4.2026	2.4654	2.8833	2.3352	4.9196	4.3166	3.6436	4.4941		1.7538	3.7523	2.5511	3.7523	4.3013
H18	3.2329	2.1658	2.1956	3.2366	3.9532	1.0961	3.4596	2.7251	4.1143	2.5071	2.3352	2.9514	4.3166	3.2545	4.4941	4.8510	1.7538		4.3013	3.7384	2.5511	3.7384
H19	3.3121	2.1679	3.9337	3.4477	2.1935	3.4605	1.0985	2.7837	4.2026	2.4654	4.9196	4.3166	3.6436	4.4941	2.8833	2.3352	3.7523	4.3013		1.7538	3.7523	2.5511
H20	3.2329	2.1658	3.2366	3.9532	2.1956	2.7251	1.0961	3.4596	4.1143	2.5071	4.3166	3.2545	4.4941	4.8510	2.3352	2.9514	2.5511	3.7384	1.7538		4.3013	3.7384
H21	3.3121	2.1679	3.4477	2.1935	3.9337	2.7837	3.4605	1.0985	4.2026	2.4654	3.6436	4.4941	2.8833	2.3352	4.9196	4.3166	3.7523	2.5511	3.7523	4.3013		1.7538
H22	3.2329	2.1658	3.9532	2.1956	3.2366	3.4596	2.7251	1.0961	4.1143	2.5071	4.4941	4.8510	2.3352	2.9514	4.3166	3.2545	4.3013	3.7384	2.5511	3.7384	1.7538

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	109.652	C1	C3	H11	109.578
C1	C3	H12	109.559	C1	C4	C8	109.652
C1	C4	H13	109.578	C1	C4	H14	109.559
C1	C5	C7	109.652	C1	C5	H15	109.578
C1	C5	H17	71.979	C2	C6	C3	109.652
C2	C6	H17	109.578	C2	C6	H18	109.559
C2	C7	C5	109.652	C2	C7	H19	109.578
C2	C7	H20	109.559	C2	C8	C4	109.652
C2	C8	H21	109.578	C2	C8	H22	109.559
C3	C1	C4	109.146	C3	C1	C5	109.146
C3	C1	H9	109.794	C3	C6	H17	110.793
C3	C6	H18	111.103	C4	C1	C5	109.146
C4	C1	H9	109.794	C4	C8	H21	110.793
C4	C8	H22	111.103	C5	C1	H9	109.794
C5	C7	H19	110.793	C5	C7	H20	111.103
C6	C2	C7	109.146	C6	C2	C8	109.146
C6	C2	H10	109.794	C6	C3	H11	110.793
C6	C3	H12	111.103	C7	C2	C8	109.146
C7	C2	H10	109.794	C7	C5	H15	110.793
C7	C5	H16	111.103	C8	C2	H10	109.794
C8	C4	H13	110.793	C8	C4	H14	111.103
H11	C3	H12	106.091	H13	C4	H14	106.091
H15	C5	H16	106.091	H17	C6	H18	106.091
H19	C7	H20	106.091	H21	C8	H22	106.091

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.132
2	C	-0.132
3	C	-0.309
4	C	-0.309
5	C	-0.309
6	C	-0.309
7	C	-0.309
8	C	-0.309
9	H	0.143
10	H	0.143
11	H	0.154
12	H	0.151
13	H	0.154
14	H	0.151
15	H	0.154
16	H	0.151
17	H	0.154
18	H	0.151
19	H	0.154
20	H	0.151
21	H	0.154
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	-50.986	0.000	0.000
y	0.000	-50.986	0.000
z	0.000	0.000	-51.146

Traceless
	x	y	z
x	0.080	0.000	0.000
y	0.000	0.080	0.000
z	0.000	0.000	-0.160

Polar
3z²-r²	-0.320
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	11.358	0.000	0.002
y	0.000	11.359	0.000
z	0.002	0.000	11.361

<r²> (average value of r²) Å²

<r²>	232.231
(<r²>)^1/2	15.239

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

using model chemistry: wB97X-D/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: wB97X-D/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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