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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-313.182588
Energy at 298.15K	-313.199852
HF Energy	-313.182588
Nuclear repulsion energy	411.891736

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2997	2958	0.00
2	A₁	2989	2950	0.00
3	A₁	2969	2931	0.00
4	A₁	1499	1480	0.00
5	A₁	1323	1306	0.00
6	A₁	1240	1223	0.00
7	A₁	1013	1000	0.00
8	A₁	913	901	0.00
9	A₁	774	764	0.00
10	A₁	625	617	0.00
11	A₁	77	76	0.00
12	A₂	3014	2975	3.63
13	A₂	2986	2947	203.97
14	A₂	2960	2921	32.44
15	A₂	1475	1456	2.68
16	A₂	1344	1327	0.48
17	A₂	1117	1102	0.00
18	A₂	977	964	1.44
19	A₂	789	779	0.22
20	A₂	779	769	0.51
21	E	3020	2981	116.96
21	E	3020	2981	116.99
22	E	2994	2955	6.33
22	E	2994	2955	6.34
23	E	2975	2936	104.47
23	E	2975	2936	104.43
24	E	2962	2924	1.19
24	E	2962	2924	1.19
25	E	1476	1457	7.42
25	E	1476	1457	7.42
26	E	1460	1441	0.01
26	E	1460	1441	0.01
27	E	1354	1337	0.03
27	E	1354	1337	0.03
28	E	1319	1302	0.00
28	E	1319	1302	0.00
29	E	1307	1290	0.03
29	E	1307	1290	0.03
30	E	1266	1249	2.97
30	E	1266	1249	2.97
31	E	1231	1215	0.10
31	E	1231	1215	0.10
32	E	1139	1124	0.03
32	E	1138	1124	0.03
33	E	1096	1082	0.03
33	E	1096	1082	0.03
34	E	1038	1025	0.00
34	E	1038	1025	0.00
35	E	946	934	0.00
35	E	946	934	0.00
36	E	857	846	1.78
36	E	857	846	1.78
37	E	818	807	0.37
37	E	818	807	0.37
38	E	502	495	0.01
38	E	502	495	0.01
39	E	377	372	0.05
39	E	377	372	0.05
40	E	284	280	0.00
40	E	284	280	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44351.9 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 43775.3 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 B97D3/6-311+G(3df,2p)

A	B	C
0.08116	0.07820	0.07820

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.297
C2	0.000	0.000	-1.297
C3	-0.046	1.448	0.776
C4	1.277	-0.684	0.776
C5	-1.231	-0.764	0.776
C6	0.046	1.448	-0.776
C7	-1.277	-0.684	-0.776
C8	1.231	-0.764	-0.776
H9	0.000	0.000	2.394
H10	0.000	0.000	-2.394
H11	0.776	2.025	1.214
H12	-0.976	1.924	1.108
H13	1.366	-1.685	1.214
H14	2.155	-0.116	1.108
H15	-2.142	-0.340	1.214
H16	-1.178	-1.808	1.108
H17	-0.776	2.025	-1.214
H18	0.976	1.924	-1.108
H19	-1.366	-1.685	-1.214
H20	-2.155	-0.116	-1.108
H21	2.142	-0.340	-1.214
H22	1.178	-1.808	-1.108

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		2.5948	1.5396	1.5396	1.5396	2.5298	2.5298	2.5298	1.0964	3.6911	2.1705	2.1659	2.1705	2.1659	2.1705	2.1659	3.3187	3.2316	3.3187	3.2316	3.3187	3.2316
C2	2.5948		2.5298	2.5298	2.5298	1.5396	1.5396	1.5396	3.6911	1.0964	3.3187	3.2316	3.3187	3.2316	3.3187	3.2316	2.1705	2.1659	2.1705	2.1659	2.1705	2.1659
C3	1.5396	2.5298		2.5093	2.5093	1.5557	2.9108	2.9892	2.1713	3.4855	1.0960	1.0965	3.4642	2.7204	2.7899	3.4628	2.1977	2.1965	3.9396	3.2319	3.4569	3.9561
C4	1.5396	2.5298	2.5093		2.5093	2.9108	2.9892	1.5557	2.1713	3.4855	2.7899	3.4628	1.0960	1.0965	3.4642	2.7204	3.9396	3.2319	3.4569	3.9561	2.1977	2.1965
C5	1.5396	2.5298	2.5093	2.5093		2.9892	1.5557	2.9108	2.1713	3.4855	3.4642	2.7204	2.7899	3.4628	1.0960	1.0965	3.4569	3.9561	2.1977	2.1965	3.9396	3.2319
C6	2.5298	1.5396	1.5557	2.9108	2.9892		2.5093	2.5093	3.4855	2.1713	2.1977	2.1965	3.9396	3.2319	3.4569	3.9561	1.0960	1.0965	3.4642	2.7204	2.7899	3.4628
C7	2.5298	1.5396	2.9108	2.9892	1.5557	2.5093		2.5093	3.4855	2.1713	3.9396	3.2319	3.4569	3.9561	2.1977	2.1965	2.7899	3.4628	1.0960	1.0965	3.4642	2.7204
C8	2.5298	1.5396	2.9892	1.5557	2.9108	2.5093	2.5093		3.4855	2.1713	3.4569	3.9561	2.1977	2.1965	3.9396	3.2319	3.4642	2.7204	2.7899	3.4628	1.0960	1.0965
H9	1.0964	3.6911	2.1713	2.1713	2.1713	3.4855	3.4855	3.4855		4.7875	2.4688	2.5115	2.4688	2.5115	2.4688	2.5115	4.2099	4.1134	4.2099	4.1134	4.2099	4.1134
H10	3.6911	1.0964	3.4855	3.4855	3.4855	2.1713	2.1713	2.1713	4.7875		4.2099	4.1134	4.2099	4.1134	4.2099	4.1134	2.4688	2.5115	2.4688	2.5115	2.4688	2.5115
H11	2.1705	3.3187	1.0960	2.7899	3.4642	2.1977	3.9396	3.4569	2.4688	4.2099		1.7587	3.7568	2.5492	3.7568	4.3037	2.8826	2.3336	4.9248	4.3095	3.6554	4.4998
H12	2.1659	3.2316	1.0965	3.4628	2.7204	2.1965	3.2319	3.9561	2.5115	4.1134	1.7587		4.3037	3.7372	2.5492	3.7372	2.3336	2.9542	4.3095	3.2351	4.4998	4.8458
H13	2.1705	3.3187	3.4642	1.0960	2.7899	3.9396	3.4569	2.1977	2.4688	4.2099	3.7568	4.3037		1.7587	3.7568	2.5492	4.9248	4.3095	3.6554	4.4998	2.8826	2.3336
H14	2.1659	3.2316	2.7204	1.0965	3.4628	3.2319	3.9561	2.1965	2.5115	4.1134	2.5492	3.7372	1.7587		4.3037	3.7372	4.3095	3.2351	4.4998	4.8458	2.3336	2.9542
H15	2.1705	3.3187	2.7899	3.4642	1.0960	3.4569	2.1977	3.9396	2.4688	4.2099	3.7568	2.5492	3.7568	4.3037		1.7587	3.6554	4.4998	2.8826	2.3336	4.9248	4.3095
H16	2.1659	3.2316	3.4628	2.7204	1.0965	3.9561	2.1965	3.2319	2.5115	4.1134	4.3037	3.7372	2.5492	3.7372	1.7587		4.4998	4.8458	2.3336	2.9542	4.3095	3.2351
H17	3.3187	2.1705	2.1977	3.9396	3.4569	1.0960	2.7899	3.4642	4.2099	2.4688	2.8826	2.3336	4.9248	4.3095	3.6554	4.4998		1.7587	3.7568	2.5492	3.7568	4.3037
H18	3.2316	2.1659	2.1965	3.2319	3.9561	1.0965	3.4628	2.7204	4.1134	2.5115	2.3336	2.9542	4.3095	3.2351	4.4998	4.8458	1.7587		4.3037	3.7372	2.5492	3.7372
H19	3.3187	2.1705	3.9396	3.4569	2.1977	3.4642	1.0960	2.7899	4.2099	2.4688	4.9248	4.3095	3.6554	4.4998	2.8826	2.3336	3.7568	4.3037		1.7587	3.7568	2.5492
H20	3.2316	2.1659	3.2319	3.9561	2.1965	2.7204	1.0965	3.4628	4.1134	2.5115	4.3095	3.2351	4.4998	4.8458	2.3336	2.9542	2.5492	3.7372	1.7587		4.3037	3.7372
H21	3.3187	2.1705	3.4569	2.1977	3.9396	2.7899	3.4642	1.0960	4.2099	2.4688	3.6554	4.4998	2.8826	2.3336	4.9248	4.3095	3.7568	2.5492	3.7568	4.3037		1.7587
H22	3.2316	2.1659	3.9561	2.1965	3.2319	3.4628	2.7204	1.0965	4.1134	2.5115	4.4998	4.8458	2.3336	2.9542	4.3095	3.2351	4.3037	3.7372	2.5492	3.7372	1.7587

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	109.235
C1	C3	H12	109.449	C1	C4	C8	109.280
C1	C4	H13	109.235	C1	C4	H14	109.449
C1	C5	C7	109.280	C1	C5	H15	109.235
C1	C5	H17	70.003	C2	C6	C3	109.280
C2	C6	H17	109.235	C2	C6	H18	109.449
C2	C7	C5	109.280	C2	C7	H19	109.235
C2	C7	H20	109.449	C2	C8	C4	109.280
C2	C8	H21	109.235	C2	C8	H22	109.449
C3	C1	C4	108.909	C3	C1	C5	108.909
C3	C1	H9	110.028	C3	C6	H17	105.116
C3	C6	H18	119.113	C4	C1	C5	108.909
C4	C1	H9	110.028	C4	C8	H21	105.116
C4	C8	H22	119.113	C5	C1	H9	110.028
C5	C7	H19	105.116	C5	C7	H20	119.113
C6	C2	C7	108.909	C6	C2	C8	108.909
C6	C2	H10	110.028	C6	C3	H11	105.116
C6	C3	H12	119.113	C7	C2	C8	108.909
C7	C2	H10	110.028	C7	C5	H15	105.116
C7	C5	H16	119.113	C8	C2	H10	110.028
C8	C4	H13	105.116	C8	C4	H14	119.113
H11	C3	H12	104.135	H13	C4	H14	104.135
H15	C5	H16	104.135	H17	C6	H18	104.135
H19	C7	H20	104.135	H21	C8	H22	104.135

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.215
2	C	-0.215
3	C	-0.159
4	C	-0.159
5	C	-0.159
6	C	-0.159
7	C	-0.159
8	C	-0.159
9	H	0.049
10	H	0.049
11	H	0.110
12	H	0.105
13	H	0.110
14	H	0.105
15	H	0.110
16	H	0.105
17	H	0.110
18	H	0.105
19	H	0.110
20	H	0.105
21	H	0.110
22	H	0.105

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	-52.308	0.000	0.000
y	0.000	-52.308	0.000
z	0.000	0.000	-52.394

Traceless
	x	y	z
x	0.043	0.000	0.000
y	0.000	0.043	0.000
z	0.000	0.000	-0.086

Polar
3z²-r²	-0.171
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	13.490	0.000	0.000
y	0.000	13.491	0.000
z	0.000	0.000	13.693

<r²> (average value of r²) Å²

<r²>	233.990
(<r²>)^1/2	15.297

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-313.182590
Energy at 298.15K	-313.199850
HF Energy	-313.182590
Nuclear repulsion energy	411.880469

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2997	2958	0.00
2	A₁	2989	2950	0.00
3	A₁	2969	2930	0.00
4	A₁	1499	1480	0.00
5	A₁	1323	1306	0.00
6	A₁	1239	1223	0.00
7	A₁	1012	999	0.00
8	A₁	913	901	0.00
9	A₁	774	764	0.00
10	A₁	625	617	0.00
11	A₁	75	74	0.00
12	A₂	3014	2975	3.61
13	A₂	2985	2946	207.35
14	A₂	2959	2921	29.04
15	A₂	1475	1456	2.69
16	A₂	1344	1327	0.49
17	A₂	1117	1102	0.00
18	A₂	977	964	1.44
19	A₂	789	779	0.24
20	A₂	780	769	0.49
21	E	3020	2981	117.02
21	E	3020	2981	116.99
22	E	2994	2955	6.63
22	E	2994	2955	6.63
23	E	2975	2936	104.11
23	E	2975	2936	104.14
24	E	2962	2924	1.24
24	E	2962	2924	1.24
25	E	1476	1457	7.42
25	E	1476	1457	7.42
26	E	1460	1441	0.01
26	E	1460	1441	0.01
27	E	1355	1337	0.03
27	E	1355	1337	0.03
28	E	1320	1303	0.01
28	E	1320	1303	0.01
29	E	1307	1290	0.03
29	E	1307	1290	0.03
30	E	1266	1250	2.96
30	E	1266	1250	2.96
31	E	1231	1215	0.09
31	E	1231	1215	0.09
32	E	1139	1124	0.03
32	E	1139	1124	0.03
33	E	1097	1082	0.03
33	E	1096	1082	0.03
34	E	1038	1025	0.00
34	E	1038	1025	0.00
35	E	947	935	0.00
35	E	947	935	0.00
36	E	856	845	1.78
36	E	856	845	1.78
37	E	818	807	0.36
37	E	818	807	0.36
38	E	502	495	0.00
38	E	502	495	0.00
39	E	377	372	0.05
39	E	377	372	0.05
40	E	284	280	0.00
40	E	284	280	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44348.4 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 43771.9 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 B97D3/6-311+G(3df,2p)

A	B	C
0.08118	0.07818	0.07818

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

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	-0.044	1.448	0.777
C4	1.276	-0.685	0.777
C5	-1.232	-0.762	0.777
C6	0.044	1.448	-0.777
C7	-1.276	-0.685	-0.777
C8	1.232	-0.762	-0.777
H9	0.000	0.000	2.394
H10	0.000	0.000	-2.394
H11	0.780	2.024	1.212
H12	-0.973	1.926	1.111
H13	1.363	-1.687	1.212
H14	2.154	-0.120	1.111
H15	-2.143	-0.336	1.212
H16	-1.181	-1.806	1.111
H17	-0.780	2.024	-1.212
H18	0.973	1.926	-1.111
H19	-1.363	-1.687	-1.212
H20	-2.154	-0.120	-1.111
H21	2.143	-0.336	-1.212
H22	1.181	-1.806	-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		2.5954	1.5392	1.5392	1.5392	2.5303	2.5303	2.5303	1.0965	3.6919	2.1706	2.1656	2.1706	2.1656	2.1706	2.1656	3.3173	3.2337	3.3173	3.2337	3.3173	3.2337
C2	2.5954		2.5303	2.5303	2.5303	1.5392	1.5392	1.5392	3.6919	1.0965	3.3173	3.2337	3.3173	3.2337	3.3173	3.2337	2.1706	2.1656	2.1706	2.1656	2.1706	2.1656
C3	1.5392	2.5303		2.5088	2.5088	1.5565	2.9124	2.9879	2.1710	3.4863	1.0960	1.0965	3.4639	2.7210	2.7883	3.4623	2.1978	2.1974	3.9401	3.2363	3.4531	3.9561
C4	1.5392	2.5303	2.5088		2.5088	2.9124	2.9879	1.5565	2.1710	3.4863	2.7883	3.4623	1.0960	1.0965	3.4639	2.7210	3.9401	3.2363	3.4531	3.9561	2.1978	2.1974
C5	1.5392	2.5303	2.5088	2.5088		2.9879	1.5565	2.9124	2.1710	3.4863	3.4639	2.7210	2.7883	3.4623	1.0960	1.0965	3.4531	3.9561	2.1978	2.1974	3.9401	3.2363
C6	2.5303	1.5392	1.5565	2.9124	2.9879		2.5088	2.5088	3.4863	2.1710	2.1978	2.1974	3.9401	3.2363	3.4531	3.9561	1.0960	1.0965	3.4639	2.7210	2.7883	3.4623
C7	2.5303	1.5392	2.9124	2.9879	1.5565	2.5088		2.5088	3.4863	2.1710	3.9401	3.2363	3.4531	3.9561	2.1978	2.1974	2.7883	3.4623	1.0960	1.0965	3.4639	2.7210
C8	2.5303	1.5392	2.9879	1.5565	2.9124	2.5088	2.5088		3.4863	2.1710	3.4531	3.9561	2.1978	2.1974	3.9401	3.2363	3.4639	2.7210	2.7883	3.4623	1.0960	1.0965
H9	1.0965	3.6919	2.1710	2.1710	2.1710	3.4863	3.4863	3.4863		4.7883	2.4700	2.5103	2.4700	2.5103	2.4700	2.5103	4.2085	4.1160	4.2085	4.1160	4.2085	4.1160
H10	3.6919	1.0965	3.4863	3.4863	3.4863	2.1710	2.1710	2.1710	4.7883		4.2085	4.1160	4.2085	4.1160	4.2085	4.1160	2.4700	2.5103	2.4700	2.5103	2.4700	2.5103
H11	2.1706	3.3173	1.0960	2.7883	3.4639	2.1978	3.9401	3.4531	2.4700	4.2085		1.7589	3.7566	2.5485	3.7566	4.3035	2.8833	2.3335	4.9238	4.3133	3.6478	4.4970
H12	2.1656	3.2337	1.0965	3.4623	2.7210	2.1974	3.2363	3.9561	2.5103	4.1160	1.7589		4.3035	3.7370	2.5485	3.7370	2.3335	2.9538	4.3133	3.2430	4.4970	4.8477
H13	2.1706	3.3173	3.4639	1.0960	2.7883	3.9401	3.4531	2.1978	2.4700	4.2085	3.7566	4.3035		1.7589	3.7566	2.5485	4.9238	4.3133	3.6478	4.4970	2.8833	2.3335
H14	2.1656	3.2337	2.7210	1.0965	3.4623	3.2363	3.9561	2.1974	2.5103	4.1160	2.5485	3.7370	1.7589		4.3035	3.7370	4.3133	3.2430	4.4970	4.8477	2.3335	2.9538
H15	2.1706	3.3173	2.7883	3.4639	1.0960	3.4531	2.1978	3.9401	2.4700	4.2085	3.7566	2.5485	3.7566	4.3035		1.7589	3.6478	4.4970	2.8833	2.3335	4.9238	4.3133
H16	2.1656	3.2337	3.4623	2.7210	1.0965	3.9561	2.1974	3.2363	2.5103	4.1160	4.3035	3.7370	2.5485	3.7370	1.7589		4.4970	4.8477	2.3335	2.9538	4.3133	3.2430
H17	3.3173	2.1706	2.1978	3.9401	3.4531	1.0960	2.7883	3.4639	4.2085	2.4700	2.8833	2.3335	4.9238	4.3133	3.6478	4.4970		1.7589	3.7566	2.5485	3.7566	4.3035
H18	3.2337	2.1656	2.1974	3.2363	3.9561	1.0965	3.4623	2.7210	4.1160	2.5103	2.3335	2.9538	4.3133	3.2430	4.4970	4.8477	1.7589		4.3035	3.7370	2.5485	3.7370
H19	3.3173	2.1706	3.9401	3.4531	2.1978	3.4639	1.0960	2.7883	4.2085	2.4700	4.9238	4.3133	3.6478	4.4970	2.8833	2.3335	3.7566	4.3035		1.7589	3.7566	2.5485
H20	3.2337	2.1656	3.2363	3.9561	2.1974	2.7210	1.0965	3.4623	4.1160	2.5103	4.3133	3.2430	4.4970	4.8477	2.3335	2.9538	2.5485	3.7370	1.7589		4.3035	3.7370
H21	3.3173	2.1706	3.4531	2.1978	3.9401	2.7883	3.4639	1.0960	4.2085	2.4700	3.6478	4.4970	2.8833	2.3335	4.9238	4.3133	3.7566	2.5485	3.7566	4.3035		1.7589
H22	3.2337	2.1656	3.9561	2.1974	3.2363	3.4623	2.7210	1.0965	4.1160	2.5103	4.4970	4.8477	2.3335	2.9538	4.3133	3.2430	4.3035	3.7370	2.5485	3.7370	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	109.687	C1	C3	H11	109.600
C1	C3	H12	109.570	C1	C4	C8	109.687
C1	C4	H13	109.600	C1	C4	H14	109.570
C1	C5	C7	109.687	C1	C5	H15	109.600
C1	C5	H17	71.967	C2	C6	C3	109.687
C2	C6	H17	109.600	C2	C6	H18	109.570
C2	C7	C5	109.687	C2	C7	H19	109.600
C2	C7	H20	109.570	C2	C8	C4	109.687
C2	C8	H21	109.600	C2	C8	H22	109.570
C3	C1	C4	109.105	C3	C1	C5	109.105
C3	C1	H9	109.835	C3	C6	H17	110.689
C3	C6	H18	111.259	C4	C1	C5	109.105
C4	C1	H9	109.835	C4	C8	H21	110.689
C4	C8	H22	111.259	C5	C1	H9	109.835
C5	C7	H19	110.689	C5	C7	H20	111.259
C6	C2	C7	109.105	C6	C2	C8	109.105
C6	C2	H10	109.835	C6	C3	H11	110.689
C6	C3	H12	111.259	C7	C2	C8	109.105
C7	C2	H10	109.835	C7	C5	H15	110.689
C7	C5	H16	111.259	C8	C2	H10	109.835
C8	C4	H13	110.689	C8	C4	H14	111.259
H11	C3	H12	105.967	H13	C4	H14	105.967
H15	C5	H16	105.967	H17	C6	H18	105.967
H19	C7	H20	105.967	H21	C8	H22	105.967

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.214
2	C	-0.214
3	C	-0.160
4	C	-0.160
5	C	-0.160
6	C	-0.160
7	C	-0.160
8	C	-0.160
9	H	0.049
10	H	0.049
11	H	0.110
12	H	0.105
13	H	0.110
14	H	0.105
15	H	0.110
16	H	0.105
17	H	0.110
18	H	0.105
19	H	0.110
20	H	0.105
21	H	0.110
22	H	0.105

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	-52.308	0.000	0.000
y	0.000	-52.308	0.000
z	0.000	0.000	-52.396

Traceless
	x	y	z
x	0.044	0.000	0.000
y	0.000	0.044	0.000
z	0.000	0.000	-0.089

Polar
3z²-r²	-0.177
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	13.489	0.000	0.000
y	0.000	13.491	0.000
z	0.000	0.000	13.697

<r²> (average value of r²) Å²

<r²>	234.002
(<r²>)^1/2	15.297

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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