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 M06-2X/3-21G*

	hartrees
Energy at 0K	-311.452727
Energy at 298.15K	-311.470279
HF Energy	-311.452727
Nuclear repulsion energy	411.931047

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3097	2934	0.00
2	A₁	3077	2914	0.00
3	A₁	3051	2890	0.00
4	A₁	1576	1493	0.00
5	A₁	1379	1306	0.00
6	A₁	1299	1230	0.00
7	A₁	1047	991	0.00
8	A₁	963	912	0.00
9	A₁	806	763	0.00
10	A₁	632	599	0.00
11	A₁	143	136	0.00
12	A₂	3115	2950	0.30
13	A₂	3067	2905	106.11
14	A₂	3047	2886	2.17
15	A₂	1545	1463	5.94
16	A₂	1407	1333	1.67
17	A₂	1193	1130	0.00
18	A₂	1021	967	1.34
19	A₂	816	773	1.40
20	A₂	780	738	0.79
21	E	3121	2956	52.19
21	E	3121	2956	51.48
22	E	3097	2934	0.76
22	E	3097	2934	0.73
23	E	3063	2901	50.94
23	E	3063	2901	50.49
24	E	3054	2893	0.00
24	E	3054	2893	0.00
25	E	1553	1471	14.75
25	E	1553	1471	14.54
26	E	1540	1459	0.10
26	E	1540	1459	0.10
27	E	1418	1343	0.84
27	E	1418	1343	0.85
28	E	1389	1316	0.02
28	E	1389	1315	0.01
29	E	1373	1301	0.15
29	E	1373	1301	0.13
30	E	1326	1256	3.86
30	E	1326	1256	3.77
31	E	1291	1222	1.08
31	E	1290	1222	1.05
32	E	1190	1127	0.27
32	E	1189	1126	0.24
33	E	1145	1085	0.75
33	E	1145	1084	0.72
34	E	1085	1028	0.00
34	E	1085	1028	0.00
35	E	991	939	0.07
35	E	991	938	0.07
36	E	886	839	2.67
36	E	885	839	2.73
37	E	847	802	1.17
37	E	847	802	1.21
38	E	516	489	0.09
38	E	516	489	0.09
39	E	377	357	0.00
39	E	377	357	0.00
40	E	282	267	0.01
40	E	282	267	0.02

Unscaled Zero Point Vibrational Energy (zpe) 46071.6 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 43639.0 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 M06-2X/3-21G*

A	B	C
0.08108	0.07851	0.07851

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.305
C2	0.000	0.000	-1.305
C3	-0.134	1.444	0.769
C4	1.318	-0.605	0.769
C5	-1.183	-0.838	0.769
C6	0.134	1.444	-0.769
C7	-1.318	-0.605	-0.769
C8	1.183	-0.838	-0.769
H9	0.000	0.000	2.400
H10	0.000	0.000	-2.400
H11	0.576	2.102	1.281
H12	-1.145	1.813	0.980
H13	1.532	-1.550	1.281
H14	2.143	0.085	0.980
H15	-2.108	-0.552	1.281
H16	-0.998	-1.898	0.980
H17	-0.576	2.102	-1.281
H18	1.145	1.813	-0.980
H19	-1.532	-1.550	-1.281
H20	-2.143	0.085	-0.980
H21	2.108	-0.552	-1.281
H22	0.998	-1.898	-0.980

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		2.6092	1.5458	1.5458	1.5458	2.5304	2.5304	2.5304	1.0949	3.7041	2.1794	2.1688	2.1794	2.1688	2.1794	2.1688	3.3814	3.1335	3.3814	3.1335	3.3814	3.1335
C2	2.6092		2.5304	2.5304	2.5304	1.5458	1.5458	1.5458	3.7041	1.0949	3.3814	3.1335	3.3814	3.1335	3.3814	3.1335	2.1794	2.1688	2.1794	2.1688	2.1794	2.1688
C3	1.5458	2.5304		2.5115	2.5115	1.5615	2.8223	3.0512	2.1820	3.4846	1.0952	1.0965	3.4642	2.6601	2.8532	3.4581	2.1977	2.1985	3.8880	2.9899	3.6352	3.9383
C4	1.5458	2.5304	2.5115		2.5115	2.8223	3.0512	1.5615	2.1820	3.4846	2.8532	3.4581	1.0952	1.0965	3.4642	2.6601	3.8880	2.9899	3.6352	3.9383	2.1977	2.1985
C5	1.5458	2.5304	2.5115	2.5115		3.0512	1.5615	2.8223	2.1820	3.4846	3.4642	2.6601	2.8532	3.4581	1.0952	1.0965	3.6352	3.9383	2.1977	2.1985	3.8880	2.9899
C6	2.5304	1.5458	1.5615	2.8223	3.0512		2.5115	2.5115	3.4846	2.1820	2.1977	2.1985	3.8880	2.9899	3.6352	3.9383	1.0952	1.0965	3.4642	2.6601	2.8532	3.4581
C7	2.5304	1.5458	2.8223	3.0512	1.5615	2.5115		2.5115	3.4846	2.1820	3.8880	2.9899	3.6352	3.9383	2.1977	2.1985	2.8532	3.4581	1.0952	1.0965	3.4642	2.6601
C8	2.5304	1.5458	3.0512	1.5615	2.8223	2.5115	2.5115		3.4846	2.1820	3.6352	3.9383	2.1977	2.1985	3.8880	2.9899	3.4642	2.6601	2.8532	3.4581	1.0952	1.0965
H9	1.0949	3.7041	2.1820	2.1820	2.1820	3.4846	3.4846	3.4846		4.7990	2.4496	2.5715	2.4496	2.5715	2.4496	2.5715	4.2772	4.0027	4.2772	4.0027	4.2772	4.0027
H10	3.7041	1.0949	3.4846	3.4846	3.4846	2.1820	2.1820	2.1820	4.7990		4.2772	4.0027	4.2772	4.0027	4.2772	4.0027	2.4496	2.5715	2.4496	2.5715	2.4496	2.5715
H11	2.1794	3.3814	1.0952	2.8532	3.4642	2.1977	3.8880	3.6352	2.4496	4.2772		1.7708	3.7746	2.5714	3.7746	4.3089	2.8088	2.3494	4.9335	4.0708	3.9940	4.6141
H12	2.1688	3.1335	1.0965	3.4581	2.6601	2.1985	2.9899	3.9383	2.5715	4.0027	1.7708		4.3089	3.7142	2.5714	3.7142	2.3494	3.0146	4.0708	2.7974	4.6141	4.7126
H13	2.1794	3.3814	3.4642	1.0952	2.8532	3.8880	3.6352	2.1977	2.4496	4.2772	3.7746	4.3089		1.7708	3.7746	2.5714	4.9335	4.0708	3.9940	4.6141	2.8088	2.3494
H14	2.1688	3.1335	2.6601	1.0965	3.4581	2.9899	3.9383	2.1985	2.5715	4.0027	2.5714	3.7142	1.7708		4.3089	3.7142	4.0708	2.7974	4.6141	4.7126	2.3494	3.0146
H15	2.1794	3.3814	2.8532	3.4642	1.0952	3.6352	2.1977	3.8880	2.4496	4.2772	3.7746	2.5714	3.7746	4.3089		1.7708	3.9940	4.6141	2.8088	2.3494	4.9335	4.0708
H16	2.1688	3.1335	3.4581	2.6601	1.0965	3.9383	2.1985	2.9899	2.5715	4.0027	4.3089	3.7142	2.5714	3.7142	1.7708		4.6141	4.7126	2.3494	3.0146	4.0708	2.7974
H17	3.3814	2.1794	2.1977	3.8880	3.6352	1.0952	2.8532	3.4642	4.2772	2.4496	2.8088	2.3494	4.9335	4.0708	3.9940	4.6141		1.7708	3.7746	2.5714	3.7746	4.3089
H18	3.1335	2.1688	2.1985	2.9899	3.9383	1.0965	3.4581	2.6601	4.0027	2.5715	2.3494	3.0146	4.0708	2.7974	4.6141	4.7126	1.7708		4.3089	3.7142	2.5714	3.7142
H19	3.3814	2.1794	3.8880	3.6352	2.1977	3.4642	1.0952	2.8532	4.2772	2.4496	4.9335	4.0708	3.9940	4.6141	2.8088	2.3494	3.7746	4.3089		1.7708	3.7746	2.5714
H20	3.1335	2.1688	2.9899	3.9383	2.1985	2.6601	1.0965	3.4581	4.0027	2.5715	4.0708	2.7974	4.6141	4.7126	2.3494	3.0146	2.5714	3.7142	1.7708		4.3089	3.7142
H21	3.3814	2.1794	3.6352	2.1977	3.8880	2.8532	3.4642	1.0952	4.2772	2.4496	3.9940	4.6141	2.8088	2.3494	4.9335	4.0708	3.7746	2.5714	3.7746	4.3089		1.7708
H22	3.1335	2.1688	3.9383	2.1985	2.9899	3.4581	2.6601	1.0965	4.0027	2.5715	4.6141	4.7126	2.3494	3.0146	4.0708	2.7974	4.3089	3.7142	2.5714	3.7142	1.7708

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	109.044	C1	C3	H11	110.050
C1	C3	H12	109.150	C1	C4	C8	109.045
C1	C4	H13	110.050	C1	C4	H14	109.150
C1	C5	C7	109.044	C1	C5	H15	110.050
C1	C5	H17	68.217	C2	C6	C3	109.044
C2	C6	H17	110.050	C2	C6	H18	109.150
C2	C7	C5	109.045	C2	C7	H19	110.050
C2	C7	H20	109.150	C2	C8	C4	109.044
C2	C8	H21	110.050	C2	C8	H22	109.150
C3	C1	C4	108.661	C3	C1	C5	108.661
C3	C1	H9	110.270	C3	C6	H17	110.401
C3	C6	H18	110.390	C4	C1	C5	108.661
C4	C1	H9	110.270	C4	C8	H21	110.401
C4	C8	H22	110.390	C5	C1	H9	110.270
C5	C7	H19	110.401	C5	C7	H20	110.390
C6	C2	C7	108.661	C6	C2	C8	108.661
C6	C2	H10	110.270	C6	C3	H11	110.401
C6	C3	H12	110.390	C7	C2	C8	108.661
C7	C2	H10	110.270	C7	C5	H15	110.401
C7	C5	H16	110.390	C8	C2	H10	110.270
C8	C4	H13	110.401	C8	C4	H14	110.390
H11	C3	H12	107.788	H13	C4	H14	107.788
H15	C5	H16	107.788	H17	C6	H18	107.788
H19	C7	H20	107.788	H21	C8	H22	107.788

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.284
2	C	-0.284
3	C	-0.360
4	C	-0.360
5	C	-0.360
6	C	-0.360
7	C	-0.360
8	C	-0.360
9	H	0.197
10	H	0.197
11	H	0.196
12	H	0.192
13	H	0.196
14	H	0.192
15	H	0.196
16	H	0.192
17	H	0.196
18	H	0.192
19	H	0.196
20	H	0.192
21	H	0.196
22	H	0.192

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	-51.788	0.000	0.000
y	0.000	-51.788	0.000
z	0.000	0.000	-51.794

Traceless
	x	y	z
x	0.003	0.000	0.000
y	0.000	0.003	0.000
z	0.000	0.000	-0.006

Polar
3z²-r²	-0.013
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	10.711	0.000	0.000
y	0.000	10.714	0.000
z	0.000	0.000	10.742

<r²> (average value of r²) Å²

<r²>	232.967
(<r²>)^1/2	15.263

Conformer 2 (D3)

Jump to S1C1

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-311.452727
Energy at 298.15K	-311.470279
HF Energy	-311.452727
Nuclear repulsion energy	411.925481

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3097	2933	0.00
2	A₁	3077	2914	0.00
3	A₁	3051	2890	0.00
4	A₁	1576	1493	0.00
5	A₁	1379	1306	0.00
6	A₁	1299	1230	0.00
7	A₁	1047	991	0.00
8	A₁	963	912	0.00
9	A₁	806	763	0.00
10	A₁	632	599	0.00
11	A₁	143	136	0.00
12	A₂	3115	2950	0.29
13	A₂	3067	2905	105.91
14	A₂	3047	2886	2.38
15	A₂	1545	1463	5.94
16	A₂	1407	1333	1.67
17	A₂	1193	1130	0.00
18	A₂	1021	967	1.34
19	A₂	816	773	1.40
20	A₂	780	738	0.79
21	E	3121	2956	52.18
21	E	3121	2956	51.46
22	E	3097	2934	0.73
22	E	3097	2934	0.71
23	E	3063	2901	50.97
23	E	3063	2901	50.52
24	E	3054	2893	0.00
24	E	3054	2893	0.00
25	E	1553	1471	14.74
25	E	1553	1471	14.53
26	E	1540	1459	0.10
26	E	1540	1459	0.10
27	E	1418	1343	0.84
27	E	1418	1343	0.85
28	E	1389	1316	0.02
28	E	1389	1315	0.01
29	E	1373	1301	0.15
29	E	1373	1301	0.13
30	E	1326	1256	3.86
30	E	1326	1256	3.77
31	E	1291	1222	1.08
31	E	1290	1222	1.05
32	E	1190	1127	0.27
32	E	1189	1126	0.24
33	E	1145	1085	0.75
33	E	1145	1084	0.72
34	E	1085	1028	0.00
34	E	1085	1028	0.00
35	E	991	939	0.07
35	E	991	938	0.07
36	E	886	839	2.67
36	E	885	839	2.73
37	E	847	802	1.16
37	E	847	802	1.21
38	E	516	489	0.09
38	E	516	489	0.09
39	E	377	357	0.00
39	E	377	357	0.00
40	E	282	267	0.01
40	E	282	267	0.02

Unscaled Zero Point Vibrational Energy (zpe) 46070.9 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 43638.3 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 M06-2X/3-21G*

A	B	C
0.08108	0.07851	0.07851

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.305
C2	0.000	0.000	-1.305
C3	-0.134	1.444	0.769
C4	1.318	-0.606	0.769
C5	-1.183	-0.838	0.769
C6	0.134	1.444	-0.769
C7	-1.318	-0.606	-0.769
C8	1.183	-0.838	-0.769
H9	0.000	0.000	2.400
H10	0.000	0.000	-2.400
H11	0.576	2.102	1.281
H12	-1.145	1.813	0.980
H13	1.532	-1.550	1.281
H14	2.143	0.085	0.980
H15	-2.108	-0.552	1.281
H16	-0.998	-1.898	0.980
H17	-0.576	2.102	-1.281
H18	1.145	1.813	-0.980
H19	-1.532	-1.550	-1.281
H20	-2.143	0.085	-0.980
H21	2.108	-0.552	-1.281
H22	0.998	-1.898	-0.980

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		2.6092	1.5458	1.5458	1.5458	2.5304	2.5304	2.5304	1.0949	3.7041	2.1794	2.1689	2.1794	2.1689	2.1794	2.1689	3.3813	3.1335	3.3813	3.1335	3.3813	3.1335
C2	2.6092		2.5304	2.5304	2.5304	1.5458	1.5458	1.5458	3.7041	1.0949	3.3813	3.1335	3.3813	3.1335	3.3813	3.1335	2.1794	2.1689	2.1794	2.1689	2.1794	2.1689
C3	1.5458	2.5304		2.5116	2.5116	1.5615	2.8224	3.0512	2.1820	3.4846	1.0952	1.0965	3.4642	2.6602	2.8532	3.4582	2.1977	2.1985	3.8881	2.9900	3.6352	3.9384
C4	1.5458	2.5304	2.5116		2.5116	2.8224	3.0512	1.5615	2.1820	3.4846	2.8532	3.4582	1.0952	1.0965	3.4642	2.6602	3.8881	2.9900	3.6352	3.9384	2.1977	2.1985
C5	1.5458	2.5304	2.5116	2.5116		3.0512	1.5615	2.8224	2.1820	3.4846	3.4642	2.6602	2.8532	3.4582	1.0952	1.0965	3.6352	3.9384	2.1977	2.1985	3.8881	2.9900
C6	2.5304	1.5458	1.5615	2.8224	3.0512		2.5116	2.5116	3.4846	2.1820	2.1977	2.1985	3.8881	2.9900	3.6352	3.9384	1.0952	1.0965	3.4642	2.6602	2.8532	3.4582
C7	2.5304	1.5458	2.8224	3.0512	1.5615	2.5116		2.5116	3.4846	2.1820	3.8881	2.9900	3.6352	3.9384	2.1977	2.1985	2.8532	3.4582	1.0952	1.0965	3.4642	2.6602
C8	2.5304	1.5458	3.0512	1.5615	2.8224	2.5116	2.5116		3.4846	2.1820	3.6352	3.9384	2.1977	2.1985	3.8881	2.9900	3.4642	2.6602	2.8532	3.4582	1.0952	1.0965
H9	1.0949	3.7041	2.1820	2.1820	2.1820	3.4846	3.4846	3.4846		4.7990	2.4497	2.5716	2.4497	2.5716	2.4497	2.5716	4.2771	4.0027	4.2771	4.0027	4.2771	4.0027
H10	3.7041	1.0949	3.4846	3.4846	3.4846	2.1820	2.1820	2.1820	4.7990		4.2771	4.0027	4.2771	4.0027	4.2771	4.0027	2.4497	2.5716	2.4497	2.5716	2.4497	2.5716
H11	2.1794	3.3813	1.0952	2.8532	3.4642	2.1977	3.8881	3.6352	2.4497	4.2771		1.7708	3.7746	2.5714	3.7746	4.3090	2.8088	2.3492	4.9336	4.0709	3.9939	4.6141
H12	2.1689	3.1335	1.0965	3.4582	2.6602	2.1985	2.9900	3.9384	2.5716	4.0027	1.7708		4.3090	3.7143	2.5714	3.7143	2.3492	3.0145	4.0709	2.7974	4.6141	4.7127
H13	2.1794	3.3813	3.4642	1.0952	2.8532	3.8881	3.6352	2.1977	2.4497	4.2771	3.7746	4.3090		1.7708	3.7746	2.5714	4.9336	4.0709	3.9939	4.6141	2.8088	2.3492
H14	2.1689	3.1335	2.6602	1.0965	3.4582	2.9900	3.9384	2.1985	2.5716	4.0027	2.5714	3.7143	1.7708		4.3090	3.7143	4.0709	2.7974	4.6141	4.7127	2.3492	3.0145
H15	2.1794	3.3813	2.8532	3.4642	1.0952	3.6352	2.1977	3.8881	2.4497	4.2771	3.7746	2.5714	3.7746	4.3090		1.7708	3.9939	4.6141	2.8088	2.3492	4.9336	4.0709
H16	2.1689	3.1335	3.4582	2.6602	1.0965	3.9384	2.1985	2.9900	2.5716	4.0027	4.3090	3.7143	2.5714	3.7143	1.7708		4.6141	4.7127	2.3492	3.0145	4.0709	2.7974
H17	3.3813	2.1794	2.1977	3.8881	3.6352	1.0952	2.8532	3.4642	4.2771	2.4497	2.8088	2.3492	4.9336	4.0709	3.9939	4.6141		1.7708	3.7746	2.5714	3.7746	4.3090
H18	3.1335	2.1689	2.1985	2.9900	3.9384	1.0965	3.4582	2.6602	4.0027	2.5716	2.3492	3.0145	4.0709	2.7974	4.6141	4.7127	1.7708		4.3090	3.7143	2.5714	3.7143
H19	3.3813	2.1794	3.8881	3.6352	2.1977	3.4642	1.0952	2.8532	4.2771	2.4497	4.9336	4.0709	3.9939	4.6141	2.8088	2.3492	3.7746	4.3090		1.7708	3.7746	2.5714
H20	3.1335	2.1689	2.9900	3.9384	2.1985	2.6602	1.0965	3.4582	4.0027	2.5716	4.0709	2.7974	4.6141	4.7127	2.3492	3.0145	2.5714	3.7143	1.7708		4.3090	3.7143
H21	3.3813	2.1794	3.6352	2.1977	3.8881	2.8532	3.4642	1.0952	4.2771	2.4497	3.9939	4.6141	2.8088	2.3492	4.9336	4.0709	3.7746	2.5714	3.7746	4.3090		1.7708
H22	3.1335	2.1689	3.9384	2.1985	2.9900	3.4582	2.6602	1.0965	4.0027	2.5716	4.6141	4.7127	2.3492	3.0145	4.0709	2.7974	4.3090	3.7143	2.5714	3.7143	1.7708

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	109.044	C1	C3	H11	110.050
C1	C3	H12	109.152	C1	C4	C8	109.044
C1	C4	H13	110.050	C1	C4	H14	109.152
C1	C5	C7	109.044	C1	C5	H15	110.050
C1	C5	H17	68.218	C2	C6	C3	109.044
C2	C6	H17	110.050	C2	C6	H18	109.152
C2	C7	C5	109.044	C2	C7	H19	110.050
C2	C7	H20	109.152	C2	C8	C4	109.044
C2	C8	H21	110.050	C2	C8	H22	109.152
C3	C1	C4	108.661	C3	C1	C5	108.661
C3	C1	H9	110.269	C3	C6	H17	110.399
C3	C6	H18	110.385	C4	C1	C5	108.661
C4	C1	H9	110.269	C4	C8	H21	110.399
C4	C8	H22	110.385	C5	C1	H9	110.269
C5	C7	H19	110.399	C5	C7	H20	110.385
C6	C2	C7	108.661	C6	C2	C8	108.661
C6	C2	H10	110.269	C6	C3	H11	110.399
C6	C3	H12	110.385	C7	C2	C8	108.661
C7	C2	H10	110.269	C7	C5	H15	110.399
C7	C5	H16	110.385	C8	C2	H10	110.269
C8	C4	H13	110.399	C8	C4	H14	110.385
H11	C3	H12	107.794	H13	C4	H14	107.794
H15	C5	H16	107.794	H17	C6	H18	107.794
H19	C7	H20	107.794	H21	C8	H22	107.794

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.284
2	C	-0.284
3	C	-0.360
4	C	-0.360
5	C	-0.360
6	C	-0.360
7	C	-0.360
8	C	-0.360
9	H	0.197
10	H	0.197
11	H	0.196
12	H	0.192
13	H	0.196
14	H	0.192
15	H	0.196
16	H	0.192
17	H	0.196
18	H	0.192
19	H	0.196
20	H	0.192
21	H	0.196
22	H	0.192

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	-51.787	0.000	0.000
y	0.000	-51.787	0.000
z	0.000	0.000	-51.796

Traceless
	x	y	z
x	0.004	0.000	0.000
y	0.000	0.004	0.000
z	0.000	0.000	-0.008

Polar
3z²-r²	-0.016
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	10.711	0.000	0.000
y	0.000	10.714	0.000
z	0.000	0.000	10.742

<r²> (average value of r²) Å²

<r²>	232.972
(<r²>)^1/2	15.263

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

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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