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 mPW1PW91/6-311G**

	hartrees
Energy at 0K	-313.302518
Energy at 298.15K	-313.319949
HF Energy	-313.302518
Nuclear repulsion energy	413.627918

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	2949	0.00
2	A₁	3075	2942	0.00
3	A₁	3053	2921	0.00
4	A₁	1530	1464	0.00
5	A₁	1369	1309	0.00
6	A₁	1269	1214	0.00
7	A₁	1051	1006	0.00
8	A₁	927	887	0.00
9	A₁	808	773	0.00
10	A₁	640	612	0.00
11	A₁	81	78	0.00
12	A₂	3099	2965	3.77
13	A₂	3071	2938	161.25
14	A₂	3043	2911	37.07
15	A₂	1500	1435	4.50
16	A₂	1378	1318	0.00
17	A₂	1143	1094	0.00
18	A₂	999	956	1.34
19	A₂	818	782	0.96
20	A₂	793	759	0.12
21	E	3105	2971	95.19
21	E	3105	2971	95.20
22	E	3080	2947	5.64
22	E	3080	2947	5.63
23	E	3057	2925	84.40
23	E	3057	2925	84.39
24	E	3045	2913	1.36
24	E	3045	2913	1.36
25	E	1506	1441	10.96
25	E	1506	1441	10.96
26	E	1486	1422	0.02
26	E	1486	1422	0.02
27	E	1389	1329	0.23
27	E	1389	1329	0.23
28	E	1365	1305	0.02
28	E	1365	1305	0.02
29	E	1338	1281	0.00
29	E	1338	1281	0.00
30	E	1312	1255	4.04
30	E	1312	1255	4.04
31	E	1264	1209	0.11
31	E	1264	1209	0.11
32	E	1165	1115	0.06
32	E	1165	1115	0.06
33	E	1122	1073	0.04
33	E	1122	1073	0.04
34	E	1091	1043	0.10
34	E	1091	1043	0.10
35	E	980	938	0.00
35	E	980	938	0.00
36	E	893	854	1.97
36	E	893	854	1.97
37	E	836	799	1.36
37	E	836	799	1.36
38	E	506	484	0.01
38	E	506	484	0.01
39	E	376	360	0.03
39	E	376	360	0.03
40	E	283	270	0.00
40	E	283	270	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45561.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 43588.9 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 mPW1PW91/6-311G**

A	B	C
0.08186	0.07891	0.07891

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.291
C2	0.000	0.000	-1.291
C3	-0.049	1.441	0.773
C4	1.272	-0.678	0.773
C5	-1.224	-0.763	0.773
C6	0.049	1.441	-0.773
C7	-1.272	-0.678	-0.773
C8	1.224	-0.763	-0.773
H9	0.000	0.000	2.385
H10	0.000	0.000	-2.385
H11	0.767	2.022	1.213
H12	-0.979	1.914	1.102
H13	1.367	-1.675	1.213
H14	2.147	-0.109	1.102
H15	-2.134	-0.346	1.213
H16	-1.168	-1.805	1.102
H17	-0.767	2.022	-1.213
H18	0.979	1.914	-1.102
H19	-1.367	-1.675	-1.213
H20	-2.147	-0.109	-1.102
H21	2.134	-0.346	-1.213
H22	1.168	-1.805	-1.102

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		2.5817	1.5323	1.5323	1.5323	2.5173	2.5173	2.5173	1.0939	3.6756	2.1637	2.1582	2.1637	2.1582	2.1637	2.1582	3.3079	3.2167	3.3079	3.2167	3.3079	3.2167
C2	2.5817		2.5173	2.5173	2.5173	1.5323	1.5323	1.5323	3.6756	1.0939	3.3079	3.2167	3.3079	3.2167	3.3079	3.2167	2.1637	2.1582	2.1637	2.1582	2.1637	2.1582
C3	1.5323	2.5173		2.4977	2.4977	1.5481	2.8945	2.9772	2.1630	3.4710	1.0937	1.0943	3.4511	2.7081	2.7820	3.4494	2.1894	2.1892	3.9232	3.2127	3.4498	3.9409
C4	1.5323	2.5173	2.4977		2.4977	2.8945	2.9772	1.5481	2.1630	3.4710	2.7820	3.4494	1.0937	1.0943	3.4511	2.7081	3.9232	3.2127	3.4498	3.9409	2.1894	2.1892
C5	1.5323	2.5173	2.4977	2.4977		2.9772	1.5481	2.8945	2.1630	3.4710	3.4511	2.7081	2.7820	3.4494	1.0937	1.0943	3.4498	3.9409	2.1894	2.1892	3.9232	3.2127
C6	2.5173	1.5323	1.5481	2.8945	2.9772		2.4977	2.4977	3.4710	2.1630	2.1894	2.1892	3.9232	3.2127	3.4498	3.9409	1.0937	1.0943	3.4511	2.7081	2.7820	3.4494
C7	2.5173	1.5323	2.8945	2.9772	1.5481	2.4977		2.4977	3.4710	2.1630	3.9232	3.2127	3.4498	3.9409	2.1894	2.1892	2.7820	3.4494	1.0937	1.0943	3.4511	2.7081
C8	2.5173	1.5323	2.9772	1.5481	2.8945	2.4977	2.4977		3.4710	2.1630	3.4498	3.9409	2.1894	2.1892	3.9232	3.2127	3.4511	2.7081	2.7820	3.4494	1.0937	1.0943
H9	1.0939	3.6756	2.1630	2.1630	2.1630	3.4710	3.4710	3.4710		4.7695	2.4596	2.5035	2.4596	2.5035	2.4596	2.5035	4.1971	4.0961	4.1971	4.0961	4.1971	4.0961
H10	3.6756	1.0939	3.4710	3.4710	3.4710	2.1630	2.1630	2.1630	4.7695		4.1971	4.0961	4.1971	4.0961	4.1971	4.0961	2.4596	2.5035	2.4596	2.5035	2.4596	2.5035
H11	2.1637	3.3079	1.0937	2.7820	3.4511	2.1894	3.9232	3.4498	2.4596	4.1971		1.7529	3.7452	2.5411	3.7452	4.2894	2.8697	2.3265	4.9095	4.2884	3.6547	4.4898
H12	2.1582	3.2167	1.0943	3.4494	2.7081	2.1892	3.2127	3.9409	2.5035	4.0961	1.7529		4.2894	3.7237	2.5411	3.7237	2.3265	2.9477	4.2884	3.2118	4.4898	4.8267
H13	2.1637	3.3079	3.4511	1.0937	2.7820	3.9232	3.4498	2.1894	2.4596	4.1971	3.7452	4.2894		1.7529	3.7452	2.5411	4.9095	4.2884	3.6547	4.4898	2.8697	2.3265
H14	2.1582	3.2167	2.7081	1.0943	3.4494	3.2127	3.9409	2.1892	2.5035	4.0961	2.5411	3.7237	1.7529		4.2894	3.7237	4.2884	3.2118	4.4898	4.8267	2.3265	2.9477
H15	2.1637	3.3079	2.7820	3.4511	1.0937	3.4498	2.1894	3.9232	2.4596	4.1971	3.7452	2.5411	3.7452	4.2894		1.7529	3.6547	4.4898	2.8697	2.3265	4.9095	4.2884
H16	2.1582	3.2167	3.4494	2.7081	1.0943	3.9409	2.1892	3.2127	2.5035	4.0961	4.2894	3.7237	2.5411	3.7237	1.7529		4.4898	4.8267	2.3265	2.9477	4.2884	3.2118
H17	3.3079	2.1637	2.1894	3.9232	3.4498	1.0937	2.7820	3.4511	4.1971	2.4596	2.8697	2.3265	4.9095	4.2884	3.6547	4.4898		1.7529	3.7452	2.5411	3.7452	4.2894
H18	3.2167	2.1582	2.1892	3.2127	3.9409	1.0943	3.4494	2.7081	4.0961	2.5035	2.3265	2.9477	4.2884	3.2118	4.4898	4.8267	1.7529		4.2894	3.7237	2.5411	3.7237
H19	3.3079	2.1637	3.9232	3.4498	2.1894	3.4511	1.0937	2.7820	4.1971	2.4596	4.9095	4.2884	3.6547	4.4898	2.8697	2.3265	3.7452	4.2894		1.7529	3.7452	2.5411
H20	3.2167	2.1582	3.2127	3.9409	2.1892	2.7081	1.0943	3.4494	4.0961	2.5035	4.2884	3.2118	4.4898	4.8267	2.3265	2.9477	2.5411	3.7237	1.7529		4.2894	3.7237
H21	3.3079	2.1637	3.4498	2.1894	3.9232	2.7820	3.4511	1.0937	4.1971	2.4596	3.6547	4.4898	2.8697	2.3265	4.9095	4.2884	3.7452	2.5411	3.7452	4.2894		1.7529
H22	3.2167	2.1582	3.9409	2.1892	3.2127	3.4494	2.7081	1.0943	4.0961	2.5035	4.4898	4.8267	2.3265	2.9477	4.2884	3.2118	4.2894	3.7237	2.5411	3.7237	1.7529

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	109.608	C1	C3	H11	109.838
C1	C3	H12	109.368	C1	C4	C8	109.608
C1	C4	H13	109.838	C1	C4	H14	109.367
C1	C5	C7	109.608	C1	C5	H15	109.838
C1	C5	H17	71.772	C2	C6	C3	109.608
C2	C6	H17	109.838	C2	C6	H18	109.368
C2	C7	C5	109.608	C2	C7	H19	109.838
C2	C7	H20	109.367	C2	C8	C4	109.608
C2	C8	H21	109.838	C2	C8	H22	109.367
C3	C1	C4	109.171	C3	C1	C5	109.171
C3	C1	H9	109.770	C3	C6	H17	110.771
C3	C6	H18	110.721	C4	C1	C5	109.171
C4	C1	H9	109.770	C4	C8	H21	110.771
C4	C8	H22	110.721	C5	C1	H9	109.770
C5	C7	H19	110.771	C5	C7	H20	110.721
C6	C2	C7	109.171	C6	C2	C8	109.171
C6	C2	H10	109.770	C6	C3	H11	110.771
C6	C3	H12	110.721	C7	C2	C8	109.171
C7	C2	H10	109.770	C7	C5	H15	110.771
C7	C5	H16	110.721	C8	C2	H10	109.770
C8	C4	H13	110.771	C8	C4	H14	110.721
H11	C3	H12	106.484	H13	C4	H14	106.484
H15	C5	H16	106.484	H17	C6	H18	106.484
H19	C7	H20	106.484	H21	C8	H22	106.484

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.260
2	C	-0.260
3	C	-0.207
4	C	-0.207
5	C	-0.207
6	C	-0.207
7	C	-0.207
8	C	-0.207
9	H	0.124
10	H	0.124
11	H	0.127
12	H	0.126
13	H	0.127
14	H	0.126
15	H	0.127
16	H	0.126
17	H	0.127
18	H	0.126
19	H	0.127
20	H	0.126
21	H	0.127
22	H	0.126

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	-51.585	0.000	0.000
y	0.000	-51.585	0.000
z	0.000	0.000	-51.727

Traceless
	x	y	z
x	0.071	0.000	0.000
y	0.000	0.071	0.000
z	0.000	0.000	-0.141

Polar
3z²-r²	-0.283
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	12.205	0.000	-0.000
y	0.000	12.205	0.000
z	-0.000	0.000	12.229

<r²> (average value of r²) Å²

<r²>	231.853
(<r²>)^1/2	15.227

Conformer 2 (D3)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-313.302518
Energy at 298.15K	-313.319948
HF Energy	-313.302518
Nuclear repulsion energy	413.626827

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	2949	0.00
2	A₁	3075	2942	0.00
3	A₁	3053	2921	0.00
4	A₁	1530	1464	0.00
5	A₁	1369	1309	0.00
6	A₁	1269	1214	0.00
7	A₁	1051	1005	0.00
8	A₁	927	887	0.00
9	A₁	808	773	0.00
10	A₁	640	612	0.00
11	A₁	81	78	0.00
12	A₂	3099	2965	3.66
13	A₂	3071	2938	161.71
14	A₂	3043	2911	36.72
15	A₂	1500	1435	4.50
16	A₂	1378	1318	0.00
17	A₂	1143	1094	0.00
18	A₂	999	956	1.34
19	A₂	818	782	0.96
20	A₂	793	759	0.12
21	E	3105	2971	95.23
21	E	3105	2971	95.24
22	E	3080	2947	5.50
22	E	3080	2947	5.49
23	E	3057	2925	84.52
23	E	3057	2925	84.53
24	E	3045	2913	1.33
24	E	3045	2913	1.33
25	E	1506	1441	10.96
25	E	1506	1441	10.96
26	E	1486	1422	0.02
26	E	1486	1422	0.02
27	E	1389	1329	0.23
27	E	1389	1329	0.23
28	E	1365	1305	0.02
28	E	1365	1305	0.02
29	E	1338	1281	0.00
29	E	1338	1281	0.00
30	E	1312	1255	4.04
30	E	1312	1255	4.04
31	E	1264	1209	0.11
31	E	1264	1209	0.11
32	E	1165	1115	0.06
32	E	1165	1115	0.06
33	E	1122	1073	0.04
33	E	1122	1073	0.04
34	E	1091	1043	0.10
34	E	1091	1043	0.10
35	E	980	938	0.00
35	E	980	938	0.00
36	E	893	854	1.97
36	E	893	854	1.97
37	E	836	799	1.36
37	E	836	799	1.36
38	E	506	484	0.01
38	E	506	484	0.01
39	E	376	360	0.03
39	E	376	360	0.03
40	E	283	270	0.00
40	E	283	270	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45561.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 43588.7 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 mPW1PW91/6-311G**

A	B	C
0.08186	0.07891	0.07891

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.289
C2	0.000	0.000	-1.289
C3	-0.106	1.432	0.765
C4	1.293	-0.625	0.765
C5	-1.187	-0.807	0.765
C6	0.106	1.432	-0.765
C7	-1.293	-0.625	-0.765
C8	1.187	-0.807	-0.765
H9	0.000	0.000	2.396
H10	0.000	0.000	-2.396
H11	0.735	2.032	1.171
H12	-1.041	1.931	1.202
H13	1.392	-1.652	1.171
H14	2.193	-0.063	1.202
H15	-2.127	-0.379	1.171
H16	-1.151	-1.867	1.202
H17	-0.735	2.032	-1.171
H18	1.041	1.931	-1.202
H19	-1.392	-1.652	-1.171
H20	-2.193	-0.063	-1.202
H21	2.127	-0.379	-1.171
H22	1.151	-1.867	-1.202

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		2.5773	1.5282	1.5282	1.5282	2.5062	2.5062	2.5062	1.1079	3.6851	2.1639	2.1953	2.1639	2.1953	2.1639	2.1953	3.2738	3.3192	3.2738	3.3192	3.2738	3.3192
C2	2.5773		2.5062	2.5062	2.5062	1.5282	1.5282	1.5282	3.6851	1.1079	3.2738	3.3192	3.2738	3.3192	3.2738	3.3192	2.1639	2.1953	2.1639	2.1953	2.1639	2.1953
C3	1.5282	2.5062		2.4870	2.4870	1.5454	2.8254	3.0051	2.1730	3.4727	1.1094	1.1469	3.4527	2.7765	2.7444	3.4884	2.1226	2.3317	3.8624	3.2349	3.4663	4.0419
C4	1.5282	2.5062	2.4870		2.4870	2.8254	3.0051	1.5454	2.1730	3.4727	2.7444	3.4884	1.1094	1.1469	3.4527	2.7765	3.8624	3.2349	3.4663	4.0419	2.1226	2.3317
C5	1.5282	2.5062	2.4870	2.4870		3.0051	1.5454	2.8254	2.1730	3.4727	3.4527	2.7765	2.7444	3.4884	1.1094	1.1469	3.4663	4.0419	2.1226	2.3317	3.8624	3.2349
C6	2.5062	1.5282	1.5454	2.8254	3.0051		2.4870	2.4870	3.4727	2.1730	2.1226	2.3317	3.8624	3.2349	3.4663	4.0419	1.1094	1.1469	3.4527	2.7765	2.7444	3.4884
C7	2.5062	1.5282	2.8254	3.0051	1.5454	2.4870		2.4870	3.4727	2.1730	3.8624	3.2349	3.4663	4.0419	2.1226	2.3317	2.7444	3.4884	1.1094	1.1469	3.4527	2.7765
C8	2.5062	1.5282	3.0051	1.5454	2.8254	2.4870	2.4870		3.4727	2.1730	3.4663	4.0419	2.1226	2.3317	3.8624	3.2349	3.4527	2.7765	2.7444	3.4884	1.1094	1.1469
H9	1.1079	3.6851	2.1730	2.1730	2.1730	3.4727	3.4727	3.4727		4.7930	2.4841	2.4975	2.4841	2.4975	2.4841	2.4975	4.1707	4.2147	4.1707	4.2147	4.1707	4.2147
H10	3.6851	1.1079	3.4727	3.4727	3.4727	2.1730	2.1730	2.1730	4.7930		4.1707	4.2147	4.1707	4.2147	4.1707	4.2147	2.4841	2.4975	2.4841	2.4975	2.4841	2.4975
H11	2.1639	3.2738	1.1094	2.7444	3.4527	2.1226	3.8624	3.4663	2.4841	4.1707		1.7796	3.7424	2.5525	3.7424	4.3314	2.7648	2.3951	4.8561	4.3120	3.6381	4.5835
H12	2.1953	3.3192	1.1469	3.4884	2.7765	2.3317	3.2349	4.0419	2.4975	4.2147	1.7796		4.3314	3.7994	2.5525	3.7994	2.3951	3.1815	4.3120	3.3293	4.5835	5.0014
H13	2.1639	3.2738	3.4527	1.1094	2.7444	3.8624	3.4663	2.1226	2.4841	4.1707	3.7424	4.3314		1.7796	3.7424	2.5525	4.8561	4.3120	3.6381	4.5835	2.7648	2.3951
H14	2.1953	3.3192	2.7765	1.1469	3.4884	3.2349	4.0419	2.3317	2.4975	4.2147	2.5525	3.7994	1.7796		4.3314	3.7994	4.3120	3.3293	4.5835	5.0014	2.3951	3.1815
H15	2.1639	3.2738	2.7444	3.4527	1.1094	3.4663	2.1226	3.8624	2.4841	4.1707	3.7424	2.5525	3.7424	4.3314		1.7796	3.6381	4.5835	2.7648	2.3951	4.8561	4.3120
H16	2.1953	3.3192	3.4884	2.7765	1.1469	4.0419	2.3317	3.2349	2.4975	4.2147	4.3314	3.7994	2.5525	3.7994	1.7796		4.5835	5.0014	2.3951	3.1815	4.3120	3.3293
H17	3.2738	2.1639	2.1226	3.8624	3.4663	1.1094	2.7444	3.4527	4.1707	2.4841	2.7648	2.3951	4.8561	4.3120	3.6381	4.5835		1.7796	3.7424	2.5525	3.7424	4.3314
H18	3.3192	2.1953	2.3317	3.2349	4.0419	1.1469	3.4884	2.7765	4.2147	2.4975	2.3951	3.1815	4.3120	3.3293	4.5835	5.0014	1.7796		4.3314	3.7994	2.5525	3.7994
H19	3.2738	2.1639	3.8624	3.4663	2.1226	3.4527	1.1094	2.7444	4.1707	2.4841	4.8561	4.3120	3.6381	4.5835	2.7648	2.3951	3.7424	4.3314		1.7796	3.7424	2.5525
H20	3.3192	2.1953	3.2349	4.0419	2.3317	2.7765	1.1469	3.4884	4.2147	2.4975	4.3120	3.3293	4.5835	5.0014	2.3951	3.1815	2.5525	3.7994	1.7796		4.3314	3.7994
H21	3.2738	2.1639	3.4663	2.1226	3.8624	2.7444	3.4527	1.1094	4.1707	2.4841	3.6381	4.5835	2.7648	2.3951	4.8561	4.3120	3.7424	2.5525	3.7424	4.3314		1.7796
H22	3.3192	2.1953	4.0419	2.3317	3.2349	3.4884	2.7765	1.1469	4.2147	2.4975	4.5835	5.0014	2.3951	3.1815	4.3120	3.3293	4.3314	3.7994	2.5525	3.7994	1.7796

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	109.249	C1	C3	H11	109.220
C1	C3	H12	109.469	C1	C4	C8	109.250
C1	C4	H13	109.220	C1	C4	H14	109.469
C1	C5	C7	109.249	C1	C5	H15	109.220
C1	C5	H17	69.944	C2	C6	C3	109.249
C2	C6	H17	109.220	C2	C6	H18	109.469
C2	C7	C5	109.250	C2	C7	H19	109.220
C2	C7	H20	109.469	C2	C8	C4	109.249
C2	C8	H21	109.220	C2	C8	H22	109.469
C3	C1	C4	108.918	C3	C1	C5	108.918
C3	C1	H9	110.019	C3	C6	H17	104.979
C3	C6	H18	119.269	C4	C1	C5	108.918
C4	C1	H9	110.019	C4	C8	H21	104.979
C4	C8	H22	119.269	C5	C1	H9	110.019
C5	C7	H19	104.979	C5	C7	H20	119.269
C6	C2	C7	108.918	C6	C2	C8	108.918
C6	C2	H10	110.019	C6	C3	H11	104.979
C6	C3	H12	119.269	C7	C2	C8	108.918
C7	C2	H10	110.019	C7	C5	H15	104.979
C7	C5	H16	119.269	C8	C2	H10	110.019
C8	C4	H13	104.979	C8	C4	H14	119.269
H11	C3	H12	104.125	H13	C4	H14	104.125
H15	C5	H16	104.125	H17	C6	H18	104.125
H19	C7	H20	104.125	H21	C8	H22	104.125

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.260
2	C	-0.260
3	C	-0.207
4	C	-0.207
5	C	-0.207
6	C	-0.207
7	C	-0.207
8	C	-0.207
9	H	0.124
10	H	0.124
11	H	0.127
12	H	0.126
13	H	0.127
14	H	0.126
15	H	0.127
16	H	0.126
17	H	0.127
18	H	0.126
19	H	0.127
20	H	0.126
21	H	0.127
22	H	0.126

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	-51.585	0.000	0.000
y	0.000	-51.585	0.000
z	0.000	0.000	-51.727

Traceless
	x	y	z
x	0.071	0.000	0.000
y	0.000	0.071	0.000
z	0.000	0.000	-0.143

Polar
3z²-r²	-0.285
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	12.205	0.000	-0.000
y	0.000	12.205	0.000
z	-0.000	0.000	12.230

<r²> (average value of r²) Å²

<r²>	231.855
(<r²>)^1/2	15.227

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

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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