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	-313.285396
Energy at 298.15K	-313.302844
HF Energy	-313.285396
Nuclear repulsion energy	413.661170

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	3084	2944	0.00
2	A₁	3075	2935	0.00
3	A₁	3055	2916	0.00
4	A₁	1547	1477	0.00
5	A₁	1379	1317	0.00
6	A₁	1280	1221	0.00
7	A₁	1055	1007	0.00
8	A₁	935	892	0.00
9	A₁	810	773	0.00
10	A₁	641	612	0.00
11	A₁	84	80	0.00
12	A₂	3099	2958	4.73
13	A₂	3074	2933	185.23
14	A₂	3044	2905	37.76
15	A₂	1517	1448	4.78
16	A₂	1387	1324	0.02
17	A₂	1156	1103	0.00
18	A₂	1002	956	1.48
19	A₂	820	782	1.06
20	A₂	799	762	0.20
21	E	3106	2964	109.79
21	E	3106	2964	109.80
22	E	3080	2939	7.00
22	E	3080	2939	6.99
23	E	3060	2920	92.57
23	E	3060	2920	92.56
24	E	3046	2907	1.45
24	E	3046	2907	1.45
25	E	1523	1453	11.48
25	E	1523	1453	11.48
26	E	1502	1433	0.02
26	E	1502	1433	0.02
27	E	1398	1334	0.26
27	E	1398	1334	0.26
28	E	1373	1310	0.03
28	E	1373	1310	0.03
29	E	1348	1286	0.00
29	E	1348	1286	0.00
30	E	1323	1262	4.09
30	E	1323	1262	4.10
31	E	1274	1216	0.09
31	E	1274	1216	0.09
32	E	1171	1117	0.09
32	E	1171	1117	0.09
33	E	1128	1076	0.05
33	E	1128	1076	0.05
34	E	1096	1046	0.11
34	E	1096	1046	0.11
35	E	983	938	0.00
35	E	983	938	0.00
36	E	896	855	2.14
36	E	896	855	2.14
37	E	842	803	1.31
37	E	842	803	1.30
38	E	509	486	0.01
38	E	509	486	0.01
39	E	379	361	0.03
39	E	379	361	0.03
40	E	286	273	0.00
40	E	286	273	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45740.9 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 43655.1 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
0.08189	0.07892	0.07892

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	0.772
C4	1.272	-0.678	0.772
C5	-1.223	-0.763	0.772
C6	0.049	1.441	-0.772
C7	-1.272	-0.678	-0.772
C8	1.223	-0.763	-0.772
H9	0.000	0.000	2.386
H10	0.000	0.000	-2.386
H11	0.766	2.023	1.214
H12	-0.978	1.915	1.103
H13	1.369	-1.674	1.214
H14	2.148	-0.110	1.103
H15	-2.134	-0.348	1.214
H16	-1.169	-1.805	1.103
H17	-0.766	2.023	-1.214
H18	0.978	1.915	-1.103
H19	-1.369	-1.674	-1.214
H20	-2.148	-0.110	-1.103
H21	2.134	-0.348	-1.214
H22	1.169	-1.805	-1.103

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		2.5820	1.5320	1.5320	1.5320	2.5169	2.5169	2.5169	1.0946	3.6766	2.1639	2.1586	2.1639	2.1586	2.1639	2.1586	3.3092	3.2177	3.3092	3.2177	3.3092	3.2177
C2	2.5820		2.5169	2.5169	2.5169	1.5320	1.5320	1.5320	3.6766	1.0946	3.3092	3.2177	3.3092	3.2177	3.3092	3.2177	2.1639	2.1586	2.1639	2.1586	2.1639	2.1586
C3	1.5320	2.5169		2.4967	2.4967	1.5475	2.8931	2.9763	2.1635	3.4712	1.0940	1.0946	3.4507	2.7089	2.7828	3.4492	2.1901	2.1899	3.9229	3.2131	3.4512	3.9410
C4	1.5320	2.5169	2.4967		2.4967	2.8931	2.9763	1.5475	2.1635	3.4712	2.7828	3.4492	1.0940	1.0946	3.4507	2.7089	3.9229	3.2131	3.4512	3.9410	2.1901	2.1899
C5	1.5320	2.5169	2.4967	2.4967		2.9763	1.5475	2.8931	2.1635	3.4712	3.4507	2.7089	2.7828	3.4492	1.0940	1.0946	3.4512	3.9410	2.1901	2.1899	3.9229	3.2131
C6	2.5169	1.5320	1.5475	2.8931	2.9763		2.4967	2.4967	3.4712	2.1635	2.1901	2.1899	3.9229	3.2131	3.4512	3.9410	1.0940	1.0946	3.4507	2.7089	2.7828	3.4492
C7	2.5169	1.5320	2.8931	2.9763	1.5475	2.4967		2.4967	3.4712	2.1635	3.9229	3.2131	3.4512	3.9410	2.1901	2.1899	2.7828	3.4492	1.0940	1.0946	3.4507	2.7089
C8	2.5169	1.5320	2.9763	1.5475	2.8931	2.4967	2.4967		3.4712	2.1635	3.4512	3.9410	2.1901	2.1899	3.9229	3.2131	3.4507	2.7089	2.7828	3.4492	1.0940	1.0946
H9	1.0946	3.6766	2.1635	2.1635	2.1635	3.4712	3.4712	3.4712		4.7711	2.4596	2.5040	2.4596	2.5040	2.4596	2.5040	4.1991	4.0978	4.1991	4.0978	4.1991	4.0978
H10	3.6766	1.0946	3.4712	3.4712	3.4712	2.1635	2.1635	2.1635	4.7711		4.1991	4.0978	4.1991	4.0978	4.1991	4.0978	2.4596	2.5040	2.4596	2.5040	2.4596	2.5040
H11	2.1639	3.3092	1.0940	2.7828	3.4507	2.1901	3.9229	3.4512	2.4596	4.1991		1.7508	3.7456	2.5437	3.7456	4.2899	2.8701	2.3287	4.9106	4.2895	3.6589	4.4919
H12	2.1586	3.2177	1.0946	3.4492	2.7089	2.1899	3.2131	3.9410	2.5040	4.0978	1.7508		4.2899	3.7245	2.5437	3.7245	2.3287	2.9484	4.2895	3.2141	4.4919	4.8281
H13	2.1639	3.3092	3.4507	1.0940	2.7828	3.9229	3.4512	2.1901	2.4596	4.1991	3.7456	4.2899		1.7508	3.7456	2.5437	4.9106	4.2895	3.6589	4.4919	2.8701	2.3287
H14	2.1586	3.2177	2.7089	1.0946	3.4492	3.2131	3.9410	2.1899	2.5040	4.0978	2.5437	3.7245	1.7508		4.2899	3.7245	4.2895	3.2141	4.4919	4.8281	2.3287	2.9484
H15	2.1639	3.3092	2.7828	3.4507	1.0940	3.4512	2.1901	3.9229	2.4596	4.1991	3.7456	2.5437	3.7456	4.2899		1.7508	3.6589	4.4919	2.8701	2.3287	4.9106	4.2895
H16	2.1586	3.2177	3.4492	2.7089	1.0946	3.9410	2.1899	3.2131	2.5040	4.0978	4.2899	3.7245	2.5437	3.7245	1.7508		4.4919	4.8281	2.3287	2.9484	4.2895	3.2141
H17	3.3092	2.1639	2.1901	3.9229	3.4512	1.0940	2.7828	3.4507	4.1991	2.4596	2.8701	2.3287	4.9106	4.2895	3.6589	4.4919		1.7508	3.7456	2.5437	3.7456	4.2899
H18	3.2177	2.1586	2.1899	3.2131	3.9410	1.0946	3.4492	2.7089	4.0978	2.5040	2.3287	2.9484	4.2895	3.2141	4.4919	4.8281	1.7508		4.2899	3.7245	2.5437	3.7245
H19	3.3092	2.1639	3.9229	3.4512	2.1901	3.4507	1.0940	2.7828	4.1991	2.4596	4.9106	4.2895	3.6589	4.4919	2.8701	2.3287	3.7456	4.2899		1.7508	3.7456	2.5437
H20	3.2177	2.1586	3.2131	3.9410	2.1899	2.7089	1.0946	3.4492	4.0978	2.5040	4.2895	3.2141	4.4919	4.8281	2.3287	2.9484	2.5437	3.7245	1.7508		4.2899	3.7245
H21	3.3092	2.1639	3.4512	2.1901	3.9229	2.7828	3.4507	1.0940	4.1991	2.4596	3.6589	4.4919	2.8701	2.3287	4.9106	4.2895	3.7456	2.5437	3.7456	4.2899		1.7508
H22	3.2177	2.1586	3.9410	2.1899	3.2131	3.4492	2.7089	1.0946	4.0978	2.5040	4.4919	4.8281	2.3287	2.9484	4.2895	3.2141	4.2899	3.7245	2.5437	3.7245	1.7508

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	109.629	C1	C3	H11	109.859
C1	C3	H12	109.407	C1	C4	C8	109.629
C1	C4	H13	109.859	C1	C4	H14	109.407
C1	C5	C7	109.629	C1	C5	H15	109.859
C1	C5	H17	71.774	C2	C6	C3	109.629
C2	C6	H17	109.859	C2	C6	H18	109.407
C2	C7	C5	109.629	C2	C7	H19	109.859
C2	C7	H20	109.407	C2	C8	C4	109.629
C2	C8	H21	109.859	C2	C8	H22	109.407
C3	C1	C4	109.147	C3	C1	C5	109.147
C3	C1	H9	109.793	C3	C6	H17	110.840
C3	C6	H18	110.791	C4	C1	C5	109.147
C4	C1	H9	109.793	C4	C8	H21	110.840
C4	C8	H22	110.791	C5	C1	H9	109.793
C5	C7	H19	110.840	C5	C7	H20	110.791
C6	C2	C7	109.147	C6	C2	C8	109.147
C6	C2	H10	109.793	C6	C3	H11	110.840
C6	C3	H12	110.791	C7	C2	C8	109.147
C7	C2	H10	109.793	C7	C5	H15	110.840
C7	C5	H16	110.791	C8	C2	H10	109.793
C8	C4	H13	110.840	C8	C4	H14	110.791
H11	C3	H12	106.256	H13	C4	H14	106.256
H15	C5	H16	106.256	H17	C6	H18	106.256
H19	C7	H20	106.256	H21	C8	H22	106.256

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.280
2	C	-0.280
3	C	-0.421
4	C	-0.421
5	C	-0.421
6	C	-0.421
7	C	-0.421
8	C	-0.421
9	H	0.208
10	H	0.208
11	H	0.224
12	H	0.221
13	H	0.224
14	H	0.221
15	H	0.224
16	H	0.221
17	H	0.224
18	H	0.221
19	H	0.224
20	H	0.221
21	H	0.224
22	H	0.221

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	-51.671	0.000	0.000
y	0.000	-51.671	0.000
z	0.000	0.000	-51.854

Traceless
	x	y	z
x	0.091	0.000	0.000
y	0.000	0.091	0.000
z	0.000	0.000	-0.182

Polar
3z²-r²	-0.364
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	12.077	0.000	-0.000
y	0.000	12.077	0.000
z	-0.000	0.000	12.096

<r²> (average value of r²) Å²

<r²>	231.902
(<r²>)^1/2	15.228

Conformer 2 (D3)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-313.285396
Energy at 298.15K	-313.302844
HF Energy	-313.285396
Nuclear repulsion energy	413.660743

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	3084	2944	0.00
2	A₁	3075	2935	0.00
3	A₁	3055	2916	0.00
4	A₁	1547	1477	0.00
5	A₁	1379	1316	0.00
6	A₁	1280	1221	0.00
7	A₁	1055	1007	0.00
8	A₁	935	892	0.00
9	A₁	810	773	0.00
10	A₁	641	612	0.00
11	A₁	84	80	0.00
12	A₂	3099	2958	4.62
13	A₂	3073	2933	185.86
14	A₂	3044	2905	37.24
15	A₂	1517	1448	4.78
16	A₂	1387	1324	0.02
17	A₂	1156	1103	0.00
18	A₂	1002	956	1.48
19	A₂	820	782	1.06
20	A₂	799	762	0.20
21	E	3106	2964	109.83
21	E	3106	2964	109.82
22	E	3080	2939	6.85
22	E	3080	2939	6.86
23	E	3060	2920	92.71
23	E	3060	2920	92.70
24	E	3046	2908	1.43
24	E	3046	2908	1.42
25	E	1523	1453	11.48
25	E	1523	1453	11.48
26	E	1502	1433	0.02
26	E	1502	1433	0.02
27	E	1398	1334	0.26
27	E	1398	1334	0.26
28	E	1373	1310	0.03
28	E	1373	1310	0.03
29	E	1348	1286	0.00
29	E	1348	1286	0.00
30	E	1323	1262	4.09
30	E	1323	1262	4.09
31	E	1274	1216	0.09
31	E	1274	1216	0.09
32	E	1171	1117	0.09
32	E	1171	1117	0.09
33	E	1128	1076	0.05
33	E	1128	1076	0.05
34	E	1096	1046	0.11
34	E	1096	1046	0.11
35	E	983	938	0.00
35	E	983	938	0.00
36	E	896	855	2.14
36	E	896	855	2.14
37	E	842	803	1.31
37	E	842	803	1.31
38	E	509	486	0.01
38	E	509	486	0.01
39	E	379	361	0.03
39	E	379	361	0.03
40	E	286	273	0.00
40	E	286	273	0.00

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-311G*

A	B	C
0.08190	0.07892	0.07892

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	-0.105	1.432	0.765
C4	1.293	-0.625	0.765
C5	-1.187	-0.807	0.765
C6	0.105	1.432	-0.765
C7	-1.293	-0.625	-0.765
C8	1.187	-0.807	-0.765
H9	0.000	0.000	2.397
H10	0.000	0.000	-2.397
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	1.5280	1.5280	1.5280	2.5060	2.5060	2.5060	1.1082	3.6854	2.1637	2.1953	2.1637	2.1953	2.1637	2.1953	3.2740	3.3192	3.2740	3.3192	3.2740	3.3192
C2	2.5773		2.5060	2.5060	2.5060	1.5280	1.5280	1.5280	3.6854	1.1082	3.2740	3.3192	3.2740	3.3192	3.2740	3.3192	2.1637	2.1953	2.1637	2.1953	2.1637	2.1953
C3	1.5280	2.5060		2.4865	2.4865	1.5453	2.8251	3.0045	2.1731	3.4729	1.1094	1.1471	3.4523	2.7763	2.7443	3.4882	2.1231	2.3316	3.8623	3.2349	3.4662	4.0416
C4	1.5280	2.5060	2.4865		2.4865	2.8251	3.0045	1.5453	2.1731	3.4729	2.7443	3.4882	1.1094	1.1471	3.4523	2.7763	3.8623	3.2349	3.4662	4.0416	2.1231	2.3316
C5	1.5280	2.5060	2.4865	2.4865		3.0045	1.5453	2.8251	2.1731	3.4729	3.4523	2.7763	2.7443	3.4882	1.1094	1.1471	3.4662	4.0416	2.1231	2.3316	3.8623	3.2349
C6	2.5060	1.5280	1.5453	2.8251	3.0045		2.4865	2.4865	3.4729	2.1731	2.1231	2.3316	3.8623	3.2349	3.4662	4.0416	1.1094	1.1471	3.4523	2.7763	2.7443	3.4882
C7	2.5060	1.5280	2.8251	3.0045	1.5453	2.4865		2.4865	3.4729	2.1731	3.8623	3.2349	3.4662	4.0416	2.1231	2.3316	2.7443	3.4882	1.1094	1.1471	3.4523	2.7763
C8	2.5060	1.5280	3.0045	1.5453	2.8251	2.4865	2.4865		3.4729	2.1731	3.4662	4.0416	2.1231	2.3316	3.8623	3.2349	3.4523	2.7763	2.7443	3.4882	1.1094	1.1471
H9	1.1082	3.6854	2.1731	2.1731	2.1731	3.4729	3.4729	3.4729		4.7936	2.4838	2.4978	2.4838	2.4978	2.4838	2.4978	4.1713	4.2150	4.1713	4.2150	4.1713	4.2150
H10	3.6854	1.1082	3.4729	3.4729	3.4729	2.1731	2.1731	2.1731	4.7936		4.1713	4.2150	4.1713	4.2150	4.1713	4.2150	2.4838	2.4978	2.4838	2.4978	2.4838	2.4978
H11	2.1637	3.2740	1.1094	2.7443	3.4523	2.1231	3.8623	3.4662	2.4838	4.1713		1.7794	3.7421	2.5526	3.7421	4.3313	2.7656	2.3956	4.8563	4.3122	3.6386	4.5836
H12	2.1953	3.3192	1.1471	3.4882	2.7763	2.3316	3.2349	4.0416	2.4978	4.2150	1.7794		4.3313	3.7995	2.5526	3.7995	2.3956	3.1813	4.3122	3.3293	4.5836	5.0015
H13	2.1637	3.2740	3.4523	1.1094	2.7443	3.8623	3.4662	2.1231	2.4838	4.1713	3.7421	4.3313		1.7794	3.7421	2.5526	4.8563	4.3122	3.6386	4.5836	2.7656	2.3956
H14	2.1953	3.3192	2.7763	1.1471	3.4882	3.2349	4.0416	2.3316	2.4978	4.2150	2.5526	3.7995	1.7794		4.3313	3.7995	4.3122	3.3293	4.5836	5.0015	2.3956	3.1813
H15	2.1637	3.2740	2.7443	3.4523	1.1094	3.4662	2.1231	3.8623	2.4838	4.1713	3.7421	2.5526	3.7421	4.3313		1.7794	3.6386	4.5836	2.7656	2.3956	4.8563	4.3122
H16	2.1953	3.3192	3.4882	2.7763	1.1471	4.0416	2.3316	3.2349	2.4978	4.2150	4.3313	3.7995	2.5526	3.7995	1.7794		4.5836	5.0015	2.3956	3.1813	4.3122	3.3293
H17	3.2740	2.1637	2.1231	3.8623	3.4662	1.1094	2.7443	3.4523	4.1713	2.4838	2.7656	2.3956	4.8563	4.3122	3.6386	4.5836		1.7794	3.7421	2.5526	3.7421	4.3313
H18	3.3192	2.1953	2.3316	3.2349	4.0416	1.1471	3.4882	2.7763	4.2150	2.4978	2.3956	3.1813	4.3122	3.3293	4.5836	5.0015	1.7794		4.3313	3.7995	2.5526	3.7995
H19	3.2740	2.1637	3.8623	3.4662	2.1231	3.4523	1.1094	2.7443	4.1713	2.4838	4.8563	4.3122	3.6386	4.5836	2.7656	2.3956	3.7421	4.3313		1.7794	3.7421	2.5526
H20	3.3192	2.1953	3.2349	4.0416	2.3316	2.7763	1.1471	3.4882	4.2150	2.4978	4.3122	3.3293	4.5836	5.0015	2.3956	3.1813	2.5526	3.7995	1.7794		4.3313	3.7995
H21	3.2740	2.1637	3.4662	2.1231	3.8623	2.7443	3.4523	1.1094	4.1713	2.4838	3.6386	4.5836	2.7656	2.3956	4.8563	4.3122	3.7421	2.5526	3.7421	4.3313		1.7794
H22	3.3192	2.1953	4.0416	2.3316	3.2349	3.4882	2.7763	1.1471	4.2150	2.4978	4.5836	5.0015	2.3956	3.1813	4.3122	3.3293	4.3313	3.7995	2.5526	3.7995	1.7794

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	109.256	C1	C3	H11	109.216
C1	C3	H12	109.479	C1	C4	C8	109.256
C1	C4	H13	109.216	C1	C4	H14	109.479
C1	C5	C7	109.256	C1	C5	H15	109.216
C1	C5	H17	69.958	C2	C6	C3	109.256
C2	C6	H17	109.216	C2	C6	H18	109.479
C2	C7	C5	109.256	C2	C7	H19	109.216
C2	C7	H20	109.479	C2	C8	C4	109.256
C2	C8	H21	109.216	C2	C8	H22	109.479
C3	C1	C4	108.913	C3	C1	C5	108.913
C3	C1	H9	110.024	C3	C6	H17	105.017
C3	C6	H18	119.253	C4	C1	C5	108.913
C4	C1	H9	110.024	C4	C8	H21	105.016
C4	C8	H22	119.253	C5	C1	H9	110.024
C5	C7	H19	105.017	C5	C7	H20	119.253
C6	C2	C7	108.913	C6	C2	C8	108.913
C6	C2	H10	110.024	C6	C3	H11	105.017
C6	C3	H12	119.253	C7	C2	C8	108.913
C7	C2	H10	110.024	C7	C5	H15	105.016
C7	C5	H16	119.253	C8	C2	H10	110.024
C8	C4	H13	105.017	C8	C4	H14	119.253
H11	C3	H12	104.091	H13	C4	H14	104.091
H15	C5	H16	104.091	H17	C6	H18	104.091
H19	C7	H20	104.091	H21	C8	H22	104.091

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.280
2	C	-0.280
3	C	-0.421
4	C	-0.421
5	C	-0.421
6	C	-0.421
7	C	-0.421
8	C	-0.421
9	H	0.208
10	H	0.208
11	H	0.224
12	H	0.221
13	H	0.224
14	H	0.221
15	H	0.224
16	H	0.221
17	H	0.224
18	H	0.221
19	H	0.224
20	H	0.221
21	H	0.224
22	H	0.221

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	-51.671	0.000	0.000
y	0.000	-51.671	0.000
z	0.000	0.000	-51.854

Traceless
	x	y	z
x	0.092	0.000	0.000
y	0.000	0.092	0.000
z	0.000	0.000	-0.183

Polar
3z²-r²	-0.366
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	12.077	0.000	-0.000
y	0.000	12.077	0.000
z	-0.000	0.000	12.096

<r²> (average value of r²) Å²

<r²>	231.902
(<r²>)^1/2	15.228

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)