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 PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-312.958239
Energy at 298.15K	-312.975390
HF Energy	-312.958239
Nuclear repulsion energy	411.605447

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2990	2954	0.00
2	A₁	2984	2948	0.00
3	A₁	2963	2927	0.00
4	A₁	1473	1455	0.00
5	A₁	1308	1292	0.00
6	A₁	1223	1208	0.00
7	A₁	1015	1002	0.00
8	A₁	896	885	0.00
9	A₁	781	772	0.00
10	A₁	620	612	0.00
11	A₁	78	77	0.00
12	A₂	3009	2972	2.06
13	A₂	2979	2943	161.41
14	A₂	2954	2918	29.19
15	A₂	1448	1431	4.04
16	A₂	1325	1309	0.08
17	A₂	1101	1088	0.00
18	A₂	967	955	1.34
19	A₂	791	781	0.78
20	A₂	774	764	0.13
21	E	3014	2977	89.22
21	E	3014	2977	89.20
22	E	2989	2953	4.08
22	E	2989	2953	4.08
23	E	2969	2933	85.86
23	E	2969	2933	85.89
24	E	2957	2922	0.89
24	E	2957	2922	0.89
25	E	1451	1434	9.78
25	E	1451	1434	9.79
26	E	1433	1416	0.03
26	E	1433	1416	0.03
27	E	1337	1321	0.06
27	E	1337	1321	0.06
28	E	1307	1291	0.01
28	E	1307	1291	0.01
29	E	1289	1274	0.01
29	E	1289	1274	0.01
30	E	1255	1239	3.52
30	E	1255	1239	3.53
31	E	1215	1201	0.06
31	E	1215	1201	0.06
32	E	1122	1109	0.06
32	E	1122	1109	0.06
33	E	1083	1070	0.02
33	E	1083	1070	0.02
34	E	1044	1031	0.03
34	E	1044	1031	0.03
35	E	946	935	0.00
35	E	946	935	0.00
36	E	862	851	1.80
36	E	862	851	1.80
37	E	809	800	0.85
37	E	809	800	0.85
38	E	492	486	0.00
38	E	492	486	0.00
39	E	366	361	0.03
39	E	366	361	0.03
40	E	276	273	0.00
40	E	276	273	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44053.7 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 43520.6 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 PBEPBE/Def2TZVPP

A	B	C
0.08109	0.07815	0.07815

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.292
C2	0.000	0.000	-1.292
C3	-0.104	1.436	0.768
C4	1.295	-0.628	0.768
C5	-1.191	-0.808	0.768
C6	0.104	1.436	-0.768
C7	-1.295	-0.628	-0.768
C8	1.191	-0.808	-0.768
H9	0.000	0.000	2.403
H10	0.000	0.000	-2.403
H11	0.739	2.037	1.176
H12	-1.042	1.935	1.204
H13	1.394	-1.658	1.176
H14	2.197	-0.066	1.204
H15	-2.133	-0.378	1.176
H16	-1.155	-1.870	1.204
H17	-0.739	2.037	-1.176
H18	1.042	1.935	-1.204
H19	-1.394	-1.658	-1.176
H20	-2.197	-0.066	-1.204
H21	2.133	-0.378	-1.176
H22	1.155	-1.870	-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		2.5840	1.5318	1.5318	1.5318	2.5126	2.5126	2.5126	1.1112	3.6953	2.1697	2.1996	2.1697	2.1996	2.1697	2.1996	3.2840	3.3254	3.2840	3.3254	3.2840	3.3254
C2	2.5840		2.5126	2.5126	2.5126	1.5318	1.5318	1.5318	3.6953	1.1112	3.2840	3.3254	3.2840	3.3254	3.2840	3.3254	2.1697	2.1996	2.1697	2.1996	2.1697	2.1996
C3	1.5318	2.5126		2.4929	2.4929	1.5491	2.8343	3.0110	2.1788	3.4822	1.1128	1.1486	3.4616	2.7815	2.7524	3.4957	2.1311	2.3340	3.8747	3.2433	3.4745	4.0491
C4	1.5318	2.5126	2.4929		2.4929	2.8343	3.0110	1.5491	2.1788	3.4822	2.7524	3.4957	1.1128	1.1486	3.4616	2.7815	3.8747	3.2433	3.4745	4.0491	2.1311	2.3340
C5	1.5318	2.5126	2.4929	2.4929		3.0110	1.5491	2.8343	2.1788	3.4822	3.4616	2.7815	2.7524	3.4957	1.1128	1.1486	3.4745	4.0491	2.1311	2.3340	3.8747	3.2433
C6	2.5126	1.5318	1.5491	2.8343	3.0110		2.4929	2.4929	3.4822	2.1788	2.1311	2.3340	3.8747	3.2433	3.4745	4.0491	1.1128	1.1486	3.4616	2.7815	2.7524	3.4957
C7	2.5126	1.5318	2.8343	3.0110	1.5491	2.4929		2.4929	3.4822	2.1788	3.8747	3.2433	3.4745	4.0491	2.1311	2.3340	2.7524	3.4957	1.1128	1.1486	3.4616	2.7815
C8	2.5126	1.5318	3.0110	1.5491	2.8343	2.4929	2.4929		3.4822	2.1788	3.4745	4.0491	2.1311	2.3340	3.8747	3.2433	3.4616	2.7815	2.7524	3.4957	1.1128	1.1486
H9	1.1112	3.6953	2.1788	2.1788	2.1788	3.4822	3.4822	3.4822		4.8065	2.4901	2.5039	2.4901	2.5039	2.4901	2.5039	4.1838	4.2237	4.1838	4.2237	4.1838	4.2237
H10	3.6953	1.1112	3.4822	3.4822	3.4822	2.1788	2.1788	2.1788	4.8065		4.1838	4.2237	4.1838	4.2237	4.1838	4.2237	2.4901	2.5039	2.4901	2.5039	2.4901	2.5039
H11	2.1697	3.2840	1.1128	2.7524	3.4616	2.1311	3.8747	3.4745	2.4901	4.1838		1.7836	3.7526	2.5585	3.7526	4.3415	2.7775	2.4008	4.8717	4.3243	3.6480	4.5930
H12	2.1996	3.3254	1.1486	3.4957	2.7815	2.3340	3.2433	4.0491	2.5039	4.2237	1.7836		4.3415	3.8068	2.5585	3.8068	2.4008	3.1835	4.3243	3.3365	4.5930	5.0099
H13	2.1697	3.2840	3.4616	1.1128	2.7524	3.8747	3.4745	2.1311	2.4901	4.1838	3.7526	4.3415		1.7836	3.7526	2.5585	4.8717	4.3243	3.6480	4.5930	2.7775	2.4008
H14	2.1996	3.3254	2.7815	1.1486	3.4957	3.2433	4.0491	2.3340	2.5039	4.2237	2.5585	3.8068	1.7836		4.3415	3.8068	4.3243	3.3365	4.5930	5.0099	2.4008	3.1835
H15	2.1697	3.2840	2.7524	3.4616	1.1128	3.4745	2.1311	3.8747	2.4901	4.1838	3.7526	2.5585	3.7526	4.3415		1.7836	3.6480	4.5930	2.7775	2.4008	4.8717	4.3243
H16	2.1996	3.3254	3.4957	2.7815	1.1486	4.0491	2.3340	3.2433	2.5039	4.2237	4.3415	3.8068	2.5585	3.8068	1.7836		4.5930	5.0099	2.4008	3.1835	4.3243	3.3365
H17	3.2840	2.1697	2.1311	3.8747	3.4745	1.1128	2.7524	3.4616	4.1838	2.4901	2.7775	2.4008	4.8717	4.3243	3.6480	4.5930		1.7836	3.7526	2.5585	3.7526	4.3415
H18	3.3254	2.1996	2.3340	3.2433	4.0491	1.1486	3.4957	2.7815	4.2237	2.5039	2.4008	3.1835	4.3243	3.3365	4.5930	5.0099	1.7836		4.3415	3.8068	2.5585	3.8068
H19	3.2840	2.1697	3.8747	3.4745	2.1311	3.4616	1.1128	2.7524	4.1838	2.4901	4.8717	4.3243	3.6480	4.5930	2.7775	2.4008	3.7526	4.3415		1.7836	3.7526	2.5585
H20	3.3254	2.1996	3.2433	4.0491	2.3340	2.7815	1.1486	3.4957	4.2237	2.5039	4.3243	3.3365	4.5930	5.0099	2.4008	3.1835	2.5585	3.8068	1.7836		4.3415	3.8068
H21	3.2840	2.1697	3.4745	2.1311	3.8747	2.7524	3.4616	1.1128	4.1838	2.4901	3.6480	4.5930	2.7775	2.4008	4.8717	4.3243	3.7526	2.5585	3.7526	4.3415		1.7836
H22	3.3254	2.1996	4.0491	2.3340	3.2433	3.4957	2.7815	1.1486	4.2237	2.5039	4.5930	5.0099	2.4008	3.1835	4.3243	3.3365	4.3415	3.8068	2.5585	3.8068	1.7836

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	109.280	C1	C3	H11	109.226
C1	C3	H12	109.460	C1	C4	C8	109.280
C1	C4	H13	109.226	C1	C4	H14	109.460
C1	C5	C7	109.280	C1	C5	H15	109.226
C1	C5	H17	70.037	C2	C6	C3	109.280
C2	C6	H17	109.226	C2	C6	H18	109.460
C2	C7	C5	109.280	C2	C7	H19	109.226
C2	C7	H20	109.460	C2	C8	C4	109.280
C2	C8	H21	109.226	C2	C8	H22	109.460
C3	C1	C4	108.916	C3	C1	C5	108.916
C3	C1	H9	110.021	C3	C6	H17	105.192
C3	C6	H18	119.057	C4	C1	C5	108.916
C4	C1	H9	110.021	C4	C8	H21	105.192
C4	C8	H22	119.057	C5	C1	H9	110.021
C5	C7	H19	105.192	C5	C7	H20	119.057
C6	C2	C7	108.916	C6	C2	C8	108.916
C6	C2	H10	110.021	C6	C3	H11	105.192
C6	C3	H12	119.057	C7	C2	C8	108.916
C7	C2	H10	110.021	C7	C5	H15	105.192
C7	C5	H16	119.057	C8	C2	H10	110.021
C8	C4	H13	105.192	C8	C4	H14	119.057
H11	C3	H12	104.118	H13	C4	H14	104.118
H15	C5	H16	104.118	H17	C6	H18	104.118
H19	C7	H20	104.118	H21	C8	H22	104.118

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.184
2	C	0.184
3	C	-0.183
4	C	-0.183
5	C	-0.183
6	C	-0.183
7	C	-0.183
8	C	-0.183
9	H	0.040
10	H	0.040
11	H	0.054
12	H	0.054
13	H	0.054
14	H	0.054
15	H	0.054
16	H	0.054
17	H	0.054
18	H	0.054
19	H	0.054
20	H	0.054
21	H	0.054
22	H	0.054

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	-52.322	0.000	0.000
y	0.000	-52.322	0.000
z	0.000	0.000	-52.440

Traceless
	x	y	z
x	0.059	0.000	0.000
y	0.000	0.059	0.000
z	0.000	0.000	-0.117

Polar
3z²-r²	-0.235
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	13.404	0.000	-0.000
y	0.000	13.405	0.000
z	-0.000	0.000	13.508

<r²> (average value of r²) Å²

<r²>	234.289
(<r²>)^1/2	15.307

Conformer 2 (D3)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-312.958239
Energy at 298.15K	-312.975388
HF Energy	-312.958239
Nuclear repulsion energy	411.605408

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2990	2954	0.00
2	A₁	2984	2948	0.00
3	A₁	2963	2927	0.00
4	A₁	1473	1455	0.00
5	A₁	1308	1292	0.00
6	A₁	1223	1208	0.00
7	A₁	1015	1002	0.00
8	A₁	895	885	0.00
9	A₁	782	772	0.00
10	A₁	620	612	0.00
11	A₁	77	77	0.00
12	A₂	3009	2973	2.01
13	A₂	2979	2943	161.28
14	A₂	2954	2918	29.40
15	A₂	1448	1431	4.03
16	A₂	1325	1309	0.09
17	A₂	1101	1088	0.00
18	A₂	967	955	1.34
19	A₂	791	781	0.78
20	A₂	774	764	0.13
21	E	3014	2977	89.27
21	E	3014	2977	89.25
22	E	2989	2953	3.97
22	E	2989	2953	3.96
23	E	2969	2933	85.95
23	E	2969	2933	85.98
24	E	2957	2922	0.87
24	E	2957	2922	0.87
25	E	1451	1434	9.79
25	E	1451	1434	9.78
26	E	1433	1416	0.03
26	E	1433	1416	0.03
27	E	1337	1321	0.06
27	E	1337	1321	0.06
28	E	1307	1291	0.01
28	E	1307	1291	0.01
29	E	1289	1274	0.01
29	E	1289	1274	0.01
30	E	1255	1239	3.53
30	E	1255	1239	3.53
31	E	1215	1201	0.05
31	E	1215	1201	0.05
32	E	1122	1109	0.06
32	E	1122	1109	0.06
33	E	1083	1070	0.02
33	E	1083	1070	0.02
34	E	1044	1031	0.03
34	E	1044	1031	0.03
35	E	946	935	0.00
35	E	946	935	0.00
36	E	862	851	1.80
36	E	862	851	1.80
37	E	809	799	0.85
37	E	809	799	0.85
38	E	492	486	0.00
38	E	492	486	0.00
39	E	366	361	0.03
39	E	366	361	0.03
40	E	276	273	0.00
40	E	276	273	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44052.9 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 43519.9 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 PBEPBE/Def2TZVPP

A	B	C
0.08109	0.07815	0.07815

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.295
C2	0.000	0.000	-1.295
C3	-0.046	1.448	0.774
C4	1.277	-0.684	0.774
C5	-1.230	-0.764	0.774
C6	0.046	1.448	-0.774
C7	-1.277	-0.684	-0.774
C8	1.230	-0.764	-0.774
H9	0.000	0.000	2.396
H10	0.000	0.000	-2.396
H11	0.783	2.027	1.215
H12	-0.971	1.935	1.120
H13	1.364	-1.691	1.215
H14	2.161	-0.126	1.120
H15	-2.147	-0.335	1.215
H16	-1.190	-1.808	1.120
H17	-0.783	2.027	-1.215
H18	0.971	1.935	-1.120
H19	-1.364	-1.691	-1.215
H20	-2.161	-0.126	-1.120
H21	2.147	-0.335	-1.215
H22	1.190	-1.808	-1.120

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		2.5908	1.5392	1.5392	1.5392	2.5259	2.5259	2.5259	1.1008	3.6916	2.1741	2.1720	2.1741	2.1720	2.1741	2.1720	3.3197	3.2435	3.3197	3.2435	3.3197	3.2435
C2	2.5908		2.5259	2.5259	2.5259	1.5392	1.5392	1.5392	3.6916	1.1008	3.3197	3.2435	3.3197	3.2435	3.3197	3.2435	2.1741	2.1720	2.1741	2.1720	2.1741	2.1720
C3	1.5392	2.5259		2.5084	2.5084	1.5510	2.9073	2.9861	2.1746	3.4854	1.1032	1.1010	3.4691	2.7331	2.7899	3.4682	2.1983	2.2045	3.9424	3.2461	3.4557	3.9644
C4	1.5392	2.5259	2.5084		2.5084	2.9073	2.9861	1.5510	2.1746	3.4854	2.7899	3.4682	1.1032	1.1010	3.4691	2.7331	3.9424	3.2461	3.4557	3.9644	2.1983	2.2045
C5	1.5392	2.5259	2.5084	2.5084		2.9861	1.5510	2.9073	2.1746	3.4854	3.4691	2.7331	2.7899	3.4682	1.1032	1.1010	3.4557	3.9644	2.1983	2.2045	3.9424	3.2461
C6	2.5259	1.5392	1.5510	2.9073	2.9861		2.5084	2.5084	3.4854	2.1746	2.1983	2.2045	3.9424	3.2461	3.4557	3.9644	1.1032	1.1010	3.4691	2.7331	2.7899	3.4682
C7	2.5259	1.5392	2.9073	2.9861	1.5510	2.5084		2.5084	3.4854	2.1746	3.9424	3.2461	3.4557	3.9644	2.1983	2.2045	2.7899	3.4682	1.1032	1.1010	3.4691	2.7331
C8	2.5259	1.5392	2.9861	1.5510	2.9073	2.5084	2.5084		3.4854	2.1746	3.4557	3.9644	2.1983	2.2045	3.9424	3.2461	3.4691	2.7331	2.7899	3.4682	1.1032	1.1010
H9	1.1008	3.6916	2.1746	2.1746	2.1746	3.4854	3.4854	3.4854		4.7924	2.4732	2.5131	2.4732	2.5131	2.4732	2.5131	4.2140	4.1291	4.2140	4.1291	4.2140	4.1291
H10	3.6916	1.1008	3.4854	3.4854	3.4854	2.1746	2.1746	2.1746	4.7924		4.2140	4.1291	4.2140	4.1291	4.2140	4.1291	2.4732	2.5131	2.4732	2.5131	2.4732	2.5131
H11	2.1741	3.3197	1.1032	2.7899	3.4691	2.1983	3.9424	3.4557	2.4732	4.2140		1.7589	3.7631	2.5582	3.7631	4.3138	2.8901	2.3438	4.9327	4.3305	3.6523	4.5081
H12	2.1720	3.2435	1.1010	3.4682	2.7331	2.2045	3.2461	3.9644	2.5131	4.1291	1.7589		4.3138	3.7496	2.5582	3.7496	2.3438	2.9645	4.3305	3.2683	4.5081	4.8681
H13	2.1741	3.3197	3.4691	1.1032	2.7899	3.9424	3.4557	2.1983	2.4732	4.2140	3.7631	4.3138		1.7589	3.7631	2.5582	4.9327	4.3305	3.6523	4.5081	2.8901	2.3438
H14	2.1720	3.2435	2.7331	1.1010	3.4682	3.2461	3.9644	2.2045	2.5131	4.1291	2.5582	3.7496	1.7589		4.3138	3.7496	4.3305	3.2683	4.5081	4.8681	2.3438	2.9645
H15	2.1741	3.3197	2.7899	3.4691	1.1032	3.4557	2.1983	3.9424	2.4732	4.2140	3.7631	2.5582	3.7631	4.3138		1.7589	3.6523	4.5081	2.8901	2.3438	4.9327	4.3305
H16	2.1720	3.2435	3.4682	2.7331	1.1010	3.9644	2.2045	3.2461	2.5131	4.1291	4.3138	3.7496	2.5582	3.7496	1.7589		4.5081	4.8681	2.3438	2.9645	4.3305	3.2683
H17	3.3197	2.1741	2.1983	3.9424	3.4557	1.1032	2.7899	3.4691	4.2140	2.4732	2.8901	2.3438	4.9327	4.3305	3.6523	4.5081		1.7589	3.7631	2.5582	3.7631	4.3138
H18	3.2435	2.1720	2.2045	3.2461	3.9644	1.1010	3.4682	2.7331	4.1291	2.5131	2.3438	2.9645	4.3305	3.2683	4.5081	4.8681	1.7589		4.3138	3.7496	2.5582	3.7496
H19	3.3197	2.1741	3.9424	3.4557	2.1983	3.4691	1.1032	2.7899	4.2140	2.4732	4.9327	4.3305	3.6523	4.5081	2.8901	2.3438	3.7631	4.3138		1.7589	3.7631	2.5582
H20	3.2435	2.1720	3.2461	3.9644	2.2045	2.7331	1.1010	3.4682	4.1291	2.5131	4.3305	3.2683	4.5081	4.8681	2.3438	2.9645	2.5582	3.7496	1.7589		4.3138	3.7496
H21	3.3197	2.1741	3.4557	2.1983	3.9424	2.7899	3.4691	1.1032	4.2140	2.4732	3.6523	4.5081	2.8901	2.3438	4.9327	4.3305	3.7631	2.5582	3.7631	4.3138		1.7589
H22	3.2435	2.1720	3.9644	2.2045	3.2461	3.4682	2.7331	1.1010	4.1291	2.5131	4.5081	4.8681	2.3438	2.9645	4.3305	3.2683	4.3138	3.7496	2.5582	3.7496	1.7589

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	109.651	C1	C3	H11	109.623
C1	C3	H12	109.583	C1	C4	C8	109.651
C1	C4	H13	109.623	C1	C4	H14	109.583
C1	C5	C7	109.651	C1	C5	H15	109.623
C1	C5	H17	71.980	C2	C6	C3	109.651
C2	C6	H17	109.623	C2	C6	H18	109.583
C2	C7	C5	109.651	C2	C7	H19	109.623
C2	C7	H20	109.583	C2	C8	C4	109.651
C2	C8	H21	109.623	C2	C8	H22	109.583
C3	C1	C4	109.143	C3	C1	C5	109.143
C3	C1	H9	109.797	C3	C6	H17	110.711
C3	C6	H18	111.325	C4	C1	C5	109.143
C4	C1	H9	109.797	C4	C8	H21	110.711
C4	C8	H22	111.325	C5	C1	H9	109.797
C5	C7	H19	110.711	C5	C7	H20	111.325
C6	C2	C7	109.143	C6	C2	C8	109.143
C6	C2	H10	109.797	C6	C3	H11	110.711
C6	C3	H12	111.325	C7	C2	C8	109.143
C7	C2	H10	109.797	C7	C5	H15	110.711
C7	C5	H16	111.325	C8	C2	H10	109.797
C8	C4	H13	110.711	C8	C4	H14	111.325
H11	C3	H12	105.877	H13	C4	H14	105.877
H15	C5	H16	105.877	H17	C6	H18	105.877
H19	C7	H20	105.877	H21	C8	H22	105.877

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.184
2	C	0.184
3	C	-0.182
4	C	-0.182
5	C	-0.182
6	C	-0.182
7	C	-0.182
8	C	-0.182
9	H	0.040
10	H	0.040
11	H	0.054
12	H	0.054
13	H	0.054
14	H	0.054
15	H	0.054
16	H	0.054
17	H	0.054
18	H	0.054
19	H	0.054
20	H	0.054
21	H	0.054
22	H	0.054

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	-52.323	0.000	0.000
y	0.000	-52.323	0.000
z	0.000	0.000	-52.439

Traceless
	x	y	z
x	0.058	0.000	0.000
y	0.000	0.058	0.000
z	0.000	0.000	-0.116

Polar
3z²-r²	-0.232
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	13.404	0.000	-0.000
y	0.000	13.404	0.000
z	-0.000	0.000	13.508

<r²> (average value of r²) Å²

<r²>	234.291
(<r²>)^1/2	15.307

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

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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