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 B3LYP/CEP-121G*

	hartrees
Energy at 0K	-53.647988
Energy at 298.15K	-53.665233
HF Energy	-53.647988
Nuclear repulsion energy	223.020867

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 B3LYP/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3037	2944	0.00
2	A₁	3028	2935	0.00
3	A₁	3007	2915	0.00
4	A₁	1538	1491	0.00
5	A₁	1361	1320	0.00
6	A₁	1258	1219	0.00
7	A₁	1022	991	0.00
8	A₁	922	894	0.00
9	A₁	778	754	0.00
10	A₁	625	606	0.00
11	A₁	70	67	0.00
12	A₂	3052	2958	2.09
13	A₂	3024	2931	268.30
14	A₂	2998	2906	23.90
15	A₂	1511	1464	1.69
16	A₂	1370	1328	2.01
17	A₂	1132	1098	0.00
18	A₂	982	952	1.72
19	A₂	794	769	0.23
20	A₂	788	764	0.40
21	E	3060	2966	155.10
21	E	3060	2966	154.99
22	E	3032	2939	3.68
22	E	3032	2939	3.68
23	E	3015	2922	116.09
23	E	3015	2922	116.09
24	E	3000	2908	0.61
24	E	3000	2908	0.62
25	E	1516	1470	7.14
25	E	1516	1470	7.15
26	E	1494	1448	0.02
26	E	1494	1448	0.02
27	E	1383	1341	0.21
27	E	1383	1341	0.21
28	E	1351	1310	0.01
28	E	1351	1310	0.01
29	E	1332	1291	0.00
29	E	1332	1291	0.00
30	E	1298	1259	3.20
30	E	1298	1259	3.21
31	E	1253	1215	0.02
31	E	1253	1215	0.02
32	E	1155	1119	0.03
32	E	1155	1119	0.03
33	E	1109	1075	0.01
33	E	1109	1075	0.01
34	E	1060	1028	0.02
34	E	1060	1028	0.02
35	E	957	928	0.00
35	E	957	928	0.00
36	E	865	839	1.99
36	E	865	839	1.99
37	E	821	796	0.47
37	E	821	796	0.47
38	E	504	488	0.00
38	E	504	488	0.00
39	E	370	358	0.09
39	E	370	358	0.09
40	E	277	269	0.00
40	E	277	269	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44997.8 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 43620.9 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 B3LYP/CEP-121G*

A	B	C
0.07999	0.07698	0.07698

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.308
C2	0.000	0.000	-1.308
C3	-0.025	1.460	0.784
C4	1.277	-0.708	0.784
C5	-1.251	-0.752	0.784
C6	0.025	1.460	-0.784
C7	-1.277	-0.708	-0.784
C8	1.251	-0.752	-0.784
H9	0.000	0.000	2.407
H10	0.000	0.000	-2.407
H11	0.825	2.018	1.200
H12	-0.935	1.963	1.143
H13	1.335	-1.724	1.200
H14	2.167	-0.172	1.143
H15	-2.160	-0.295	1.200
H16	-1.233	-1.791	1.143
H17	-0.825	2.018	-1.200
H18	0.935	1.963	-1.143
H19	-1.335	-1.724	-1.200
H20	-2.167	-0.172	-1.143
H21	2.160	-0.295	-1.200
H22	1.233	-1.791	-1.143

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		2.6152	1.5507	1.5507	1.5507	2.5509	2.5509	2.5509	1.0999	3.7151	2.1830	2.1804	2.1830	2.1804	2.1830	2.1804	3.3233	3.2762	3.3233	3.2762	3.3233	3.2762
C2	2.6152		2.5509	2.5509	2.5509	1.5507	1.5507	1.5507	3.7151	1.0999	3.3233	3.2762	3.3233	3.2762	3.3233	3.2762	2.1830	2.1804	2.1830	2.1804	2.1830	2.1804
C3	1.5507	2.5509		2.5283	2.5283	1.5695	2.9536	2.9966	2.1830	3.5097	1.0993	1.0996	3.4867	2.7567	2.7944	3.4860	2.2115	2.2114	3.9733	3.3115	3.4342	3.9829
C4	1.5507	2.5509	2.5283		2.5283	2.9536	2.9966	1.5695	2.1830	3.5097	2.7944	3.4860	1.0993	1.0996	3.4867	2.7567	3.9733	3.3115	3.4342	3.9829	2.2115	2.2114
C5	1.5507	2.5509	2.5283	2.5283		2.9966	1.5695	2.9536	2.1830	3.5097	3.4867	2.7567	2.7944	3.4860	1.0993	1.0996	3.4342	3.9829	2.2115	2.2114	3.9733	3.3115
C6	2.5509	1.5507	1.5695	2.9536	2.9966		2.5283	2.5283	3.5097	2.1830	2.2115	2.2114	3.9733	3.3115	3.4342	3.9829	1.0993	1.0996	3.4867	2.7567	2.7944	3.4860
C7	2.5509	1.5507	2.9536	2.9966	1.5695	2.5283		2.5283	3.5097	2.1830	3.9733	3.3115	3.4342	3.9829	2.2115	2.2114	2.7944	3.4860	1.0993	1.0996	3.4867	2.7567
C8	2.5509	1.5507	2.9966	1.5695	2.9536	2.5283	2.5283		3.5097	2.1830	3.4342	3.9829	2.2115	2.2114	3.9733	3.3115	3.4867	2.7567	2.7944	3.4860	1.0993	1.0996
H9	1.0999	3.7151	2.1830	2.1830	2.1830	3.5097	3.5097	3.5097		4.8149	2.4922	2.5151	2.4922	2.5151	2.4922	2.5151	4.2155	4.1634	4.2155	4.1634	4.2155	4.1634
H10	3.7151	1.0999	3.5097	3.5097	3.5097	2.1830	2.1830	2.1830	4.8149		4.2155	4.1634	4.2155	4.1634	4.2155	4.1634	2.4922	2.5151	2.4922	2.5151	2.4922	2.5151
H11	2.1830	3.3233	1.0993	2.7944	3.4867	2.2115	3.9733	3.4342	2.4922	4.2155		1.7613	3.7766	2.5698	3.7766	4.3299	2.9130	2.3467	4.9429	4.3869	3.5912	4.4909
H12	2.1804	3.2762	1.0996	3.4860	2.7567	2.2114	3.3115	3.9829	2.5151	4.1634	1.7613		4.3299	3.7659	2.5698	3.7659	2.3467	2.9531	4.3869	3.3626	4.4909	4.9008
H13	2.1830	3.3233	3.4867	1.0993	2.7944	3.9733	3.4342	2.2115	2.4922	4.2155	3.7766	4.3299		1.7613	3.7766	2.5698	4.9429	4.3869	3.5912	4.4909	2.9130	2.3467
H14	2.1804	3.2762	2.7567	1.0996	3.4860	3.3115	3.9829	2.2114	2.5151	4.1634	2.5698	3.7659	1.7613		4.3299	3.7659	4.3869	3.3626	4.4909	4.9008	2.3467	2.9531
H15	2.1830	3.3233	2.7944	3.4867	1.0993	3.4342	2.2115	3.9733	2.4922	4.2155	3.7766	2.5698	3.7766	4.3299		1.7613	3.5912	4.4909	2.9130	2.3467	4.9429	4.3869
H16	2.1804	3.2762	3.4860	2.7567	1.0996	3.9829	2.2114	3.3115	2.5151	4.1634	4.3299	3.7659	2.5698	3.7659	1.7613		4.4909	4.9008	2.3467	2.9531	4.3869	3.3626
H17	3.3233	2.1830	2.2115	3.9733	3.4342	1.0993	2.7944	3.4867	4.2155	2.4922	2.9130	2.3467	4.9429	4.3869	3.5912	4.4909		1.7613	3.7766	2.5698	3.7766	4.3299
H18	3.2762	2.1804	2.2114	3.3115	3.9829	1.0996	3.4860	2.7567	4.1634	2.5151	2.3467	2.9531	4.3869	3.3626	4.4909	4.9008	1.7613		4.3299	3.7659	2.5698	3.7659
H19	3.3233	2.1830	3.9733	3.4342	2.2115	3.4867	1.0993	2.7944	4.2155	2.4922	4.9429	4.3869	3.5912	4.4909	2.9130	2.3467	3.7766	4.3299		1.7613	3.7766	2.5698
H20	3.2762	2.1804	3.3115	3.9829	2.2114	2.7567	1.0996	3.4860	4.1634	2.5151	4.3869	3.3626	4.4909	4.9008	2.3467	2.9531	2.5698	3.7659	1.7613		4.3299	3.7659
H21	3.3233	2.1830	3.4342	2.2115	3.9733	2.7944	3.4867	1.0993	4.2155	2.4922	3.5912	4.4909	2.9130	2.3467	4.9429	4.3869	3.7766	2.5698	3.7766	4.3299		1.7613
H22	3.2762	2.1804	3.9829	2.2114	3.3115	3.4860	2.7567	1.0996	4.1634	2.5151	4.4909	4.9008	2.3467	2.9531	4.3869	3.3626	4.3299	3.7659	2.5698	3.7659	1.7613

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	109.679	C1	C3	H11	109.761
C1	C3	H12	109.541	C1	C4	C8	109.679
C1	C4	H13	109.761	C1	C4	H14	109.541
C1	C5	C7	109.679	C1	C5	H15	109.761
C1	C5	H17	72.773	C2	C6	C3	109.679
C2	C6	H17	109.761	C2	C6	H18	109.541
C2	C7	C5	109.679	C2	C7	H19	109.761
C2	C7	H20	109.541	C2	C8	C4	109.679
C2	C8	H21	109.761	C2	C8	H22	109.541
C3	C1	C4	109.220	C3	C1	C5	109.220
C3	C1	H9	109.722	C3	C6	H17	110.689
C3	C6	H18	110.663	C4	C1	C5	109.220
C4	C1	H9	109.722	C4	C8	H21	110.689
C4	C8	H22	110.663	C5	C1	H9	109.722
C5	C7	H19	110.689	C5	C7	H20	110.663
C6	C2	C7	109.220	C6	C2	C8	109.220
C6	C2	H10	109.722	C6	C3	H11	110.689
C6	C3	H12	110.663	C7	C2	C8	109.220
C7	C2	H10	109.722	C7	C5	H15	110.689
C7	C5	H16	110.663	C8	C2	H10	109.722
C8	C4	H13	110.689	C8	C4	H14	110.663
H11	C3	H12	106.456	H13	C4	H14	106.456
H15	C5	H16	106.456	H17	C6	H18	106.456
H19	C7	H20	106.456	H21	C8	H22	106.456

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.204
2	C	0.204
3	C	-0.448
4	C	-0.448
5	C	-0.448
6	C	-0.448
7	C	-0.448
8	C	-0.448
9	H	0.177
10	H	0.177
11	H	0.160
12	H	0.161
13	H	0.160
14	H	0.161
15	H	0.160
16	H	0.161
17	H	0.160
18	H	0.161
19	H	0.160
20	H	0.161
21	H	0.160
22	H	0.161

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	-52.133	0.000	0.000
y	0.000	-52.133	0.000
z	0.000	0.000	-52.388

Traceless
	x	y	z
x	0.127	0.000	0.000
y	0.000	0.127	0.000
z	0.000	0.000	-0.255

Polar
3z²-r²	-0.509
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	12.807	0.000	0.000
y	0.000	12.808	0.000
z	0.000	0.000	12.855

<r²> (average value of r²) Å²

<r²>	197.162
(<r²>)^1/2	14.041

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-53.647988
Energy at 298.15K	-53.665232
HF Energy	-53.647988
Nuclear repulsion energy	223.019833

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 B3LYP/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3037	2944	0.00
2	A₁	3028	2935	0.00
3	A₁	3007	2915	0.00
4	A₁	1538	1490	0.00
5	A₁	1361	1320	0.00
6	A₁	1258	1219	0.00
7	A₁	1022	991	0.00
8	A₁	922	894	0.00
9	A₁	778	754	0.00
10	A₁	625	606	0.00
11	A₁	69	67	0.00
12	A₂	3052	2958	1.93
13	A₂	3024	2931	268.67
14	A₂	2998	2906	23.71
15	A₂	1511	1464	1.70
16	A₂	1370	1328	2.01
17	A₂	1132	1098	0.00
18	A₂	982	951	1.72
19	A₂	794	769	0.23
20	A₂	788	764	0.40
21	E	3060	2966	155.17
21	E	3060	2966	155.05
22	E	3032	2939	3.36
22	E	3032	2939	3.36
23	E	3015	2923	116.38
23	E	3015	2923	116.37
24	E	3000	2909	0.57
24	E	3000	2909	0.57
25	E	1516	1470	7.15
25	E	1516	1470	7.14
26	E	1494	1448	0.02
26	E	1494	1448	0.02
27	E	1383	1341	0.21
27	E	1383	1341	0.21
28	E	1351	1310	0.01
28	E	1351	1310	0.01
29	E	1332	1291	0.00
29	E	1332	1291	0.00
30	E	1298	1259	3.21
30	E	1298	1259	3.21
31	E	1253	1215	0.02
31	E	1253	1215	0.02
32	E	1155	1119	0.03
32	E	1155	1119	0.03
33	E	1109	1075	0.01
33	E	1109	1075	0.01
34	E	1060	1028	0.02
34	E	1060	1028	0.02
35	E	957	928	0.00
35	E	957	928	0.00
36	E	865	839	1.99
36	E	865	839	1.99
37	E	821	796	0.47
37	E	821	796	0.47
38	E	504	488	0.00
38	E	504	488	0.00
39	E	370	358	0.09
39	E	370	358	0.09
40	E	277	269	0.00
40	E	277	269	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44997.2 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 43620.3 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 B3LYP/CEP-121G*

A	B	C
0.07999	0.07697	0.07697

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

Geometric Data calculated at B3LYP/CEP-121G*

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	-0.105	1.441	0.771
C4	1.301	-0.630	0.771
C5	-1.196	-0.811	0.771
C6	0.105	1.441	-0.771
C7	-1.301	-0.630	-0.771
C8	1.196	-0.811	-0.771
H9	0.000	0.000	2.408
H10	0.000	0.000	-2.408
H11	0.737	2.043	1.178
H12	-1.043	1.942	1.208
H13	1.401	-1.660	1.178
H14	2.203	-0.068	1.208
H15	-2.138	-0.383	1.178
H16	-1.161	-1.874	1.208
H17	-0.737	2.043	-1.178
H18	1.043	1.942	-1.208
H19	-1.401	-1.660	-1.178
H20	-2.203	-0.068	-1.208
H21	2.138	-0.383	-1.178
H22	1.161	-1.874	-1.208

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		2.5950	1.5380	1.5380	1.5380	2.5232	2.5232	2.5232	1.1110	3.7060	2.1751	2.2063	2.1751	2.2063	2.1751	2.2063	3.2934	3.3373	3.2934	3.3373	3.2934	3.3373
C2	2.5950		2.5232	2.5232	2.5232	1.5380	1.5380	1.5380	3.7060	1.1110	3.2934	3.3373	3.2934	3.3373	3.2934	3.3373	2.1751	2.2063	2.1751	2.2063	2.1751	2.2063
C3	1.5380	2.5232		2.5030	2.5030	1.5560	2.8454	3.0238	2.1840	3.4924	1.1122	1.1498	3.4712	2.7923	2.7616	3.5069	2.1357	2.3418	3.8853	3.2554	3.4866	4.0633
C4	1.5380	2.5232	2.5030		2.5030	2.8454	3.0238	1.5560	2.1840	3.4924	2.7616	3.5069	1.1122	1.1498	3.4712	2.7923	3.8853	3.2554	3.4866	4.0633	2.1357	2.3418
C5	1.5380	2.5232	2.5030	2.5030		3.0238	1.5560	2.8454	2.1840	3.4924	3.4712	2.7923	2.7616	3.5069	1.1122	1.1498	3.4866	4.0633	2.1357	2.3418	3.8853	3.2554
C6	2.5232	1.5380	1.5560	2.8454	3.0238		2.5030	2.5030	3.4924	2.1840	2.1357	2.3418	3.8853	3.2554	3.4866	4.0633	1.1122	1.1498	3.4712	2.7923	2.7616	3.5069
C7	2.5232	1.5380	2.8454	3.0238	1.5560	2.5030		2.5030	3.4924	2.1840	3.8853	3.2554	3.4866	4.0633	2.1357	2.3418	2.7616	3.5069	1.1122	1.1498	3.4712	2.7923
C8	2.5232	1.5380	3.0238	1.5560	2.8454	2.5030	2.5030		3.4924	2.1840	3.4866	4.0633	2.1357	2.3418	3.8853	3.2554	3.4712	2.7923	2.7616	3.5069	1.1122	1.1498
H9	1.1110	3.7060	2.1840	2.1840	2.1840	3.4924	3.4924	3.4924		4.8169	2.4960	2.5102	2.4960	2.5102	2.4960	2.5102	4.1930	4.2354	4.1930	4.2354	4.1930	4.2354
H10	3.7060	1.1110	3.4924	3.4924	3.4924	2.1840	2.1840	2.1840	4.8169		4.1930	4.2354	4.1930	4.2354	4.1930	4.2354	2.4960	2.5102	2.4960	2.5102	2.4960	2.5102
H11	2.1751	3.2934	1.1122	2.7616	3.4712	2.1357	3.8853	3.4866	2.4960	4.1930		1.7833	3.7617	2.5702	3.7617	4.3528	2.7799	2.4079	4.8820	4.3356	3.6605	4.6062
H12	2.2063	3.3373	1.1498	3.5069	2.7923	2.3418	3.2554	4.0633	2.5102	4.2354	1.7833		4.3528	3.8183	2.5702	3.8183	2.4079	3.1918	4.3356	3.3503	4.6062	5.0257
H13	2.1751	3.2934	3.4712	1.1122	2.7616	3.8853	3.4866	2.1357	2.4960	4.1930	3.7617	4.3528		1.7833	3.7617	2.5702	4.8820	4.3356	3.6605	4.6062	2.7799	2.4079
H14	2.2063	3.3373	2.7923	1.1498	3.5069	3.2554	4.0633	2.3418	2.5102	4.2354	2.5702	3.8183	1.7833		4.3528	3.8183	4.3356	3.3503	4.6062	5.0257	2.4079	3.1918
H15	2.1751	3.2934	2.7616	3.4712	1.1122	3.4866	2.1357	3.8853	2.4960	4.1930	3.7617	2.5702	3.7617	4.3528		1.7833	3.6605	4.6062	2.7799	2.4079	4.8820	4.3356
H16	2.2063	3.3373	3.5069	2.7923	1.1498	4.0633	2.3418	3.2554	2.5102	4.2354	4.3528	3.8183	2.5702	3.8183	1.7833		4.6062	5.0257	2.4079	3.1918	4.3356	3.3503
H17	3.2934	2.1751	2.1357	3.8853	3.4866	1.1122	2.7616	3.4712	4.1930	2.4960	2.7799	2.4079	4.8820	4.3356	3.6605	4.6062		1.7833	3.7617	2.5702	3.7617	4.3528
H18	3.3373	2.2063	2.3418	3.2554	4.0633	1.1498	3.5069	2.7923	4.2354	2.5102	2.4079	3.1918	4.3356	3.3503	4.6062	5.0257	1.7833		4.3528	3.8183	2.5702	3.8183
H19	3.2934	2.1751	3.8853	3.4866	2.1357	3.4712	1.1122	2.7616	4.1930	2.4960	4.8820	4.3356	3.6605	4.6062	2.7799	2.4079	3.7617	4.3528		1.7833	3.7617	2.5702
H20	3.3373	2.2063	3.2554	4.0633	2.3418	2.7923	1.1498	3.5069	4.2354	2.5102	4.3356	3.3503	4.6062	5.0257	2.4079	3.1918	2.5702	3.8183	1.7833		4.3528	3.8183
H21	3.2934	2.1751	3.4866	2.1357	3.8853	2.7616	3.4712	1.1122	4.1930	2.4960	3.6605	4.6062	2.7799	2.4079	4.8820	4.3356	3.7617	2.5702	3.7617	4.3528		1.7833
H22	3.3373	2.2063	4.0633	2.3418	3.2554	3.5069	2.7923	1.1498	4.2354	2.5102	4.6062	5.0257	2.4079	3.1918	4.3356	3.3503	4.3528	3.8183	2.5702	3.8183	1.7833

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	109.274	C1	C3	H11	109.259
C1	C3	H12	109.494	C1	C4	C8	109.274
C1	C4	H13	109.259	C1	C4	H14	109.494
C1	C5	C7	109.274	C1	C5	H15	109.259
C1	C5	H17	69.958	C2	C6	C3	109.274
C2	C6	H17	109.259	C2	C6	H18	109.494
C2	C7	C5	109.274	C2	C7	H19	109.259
C2	C7	H20	109.494	C2	C8	C4	109.274
C2	C8	H21	109.259	C2	C8	H22	109.494
C3	C1	C4	108.915	C3	C1	C5	108.915
C3	C1	H9	110.022	C3	C6	H17	105.126
C3	C6	H18	119.118	C4	C1	C5	108.915
C4	C1	H9	110.022	C4	C8	H21	105.126
C4	C8	H22	119.118	C5	C1	H9	110.022
C5	C7	H19	105.126	C5	C7	H20	119.118
C6	C2	C7	108.915	C6	C2	C8	108.915
C6	C2	H10	110.022	C6	C3	H11	105.126
C6	C3	H12	119.118	C7	C2	C8	108.915
C7	C2	H10	110.022	C7	C5	H15	105.126
C7	C5	H16	119.118	C8	C2	H10	110.022
C8	C4	H13	105.126	C8	C4	H14	119.118
H11	C3	H12	104.056	H13	C4	H14	104.056
H15	C5	H16	104.056	H17	C6	H18	104.056
H19	C7	H20	104.056	H21	C8	H22	104.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.204
2	C	0.204
3	C	-0.448
4	C	-0.448
5	C	-0.448
6	C	-0.448
7	C	-0.448
8	C	-0.448
9	H	0.177
10	H	0.177
11	H	0.160
12	H	0.161
13	H	0.160
14	H	0.161
15	H	0.160
16	H	0.161
17	H	0.160
18	H	0.161
19	H	0.160
20	H	0.161
21	H	0.160
22	H	0.161

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	-52.133	0.000	0.000
y	0.000	-52.133	0.000
z	0.000	0.000	-52.388

Traceless
	x	y	z
x	0.128	0.000	0.000
y	0.000	0.128	0.000
z	0.000	0.000	-0.256

Polar
3z²-r²	-0.511
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	12.807	0.000	0.000
y	0.000	12.808	0.000
z	0.000	0.000	12.855

<r²> (average value of r²) Å²

<r²>	197.164
(<r²>)^1/2	14.042

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

using model chemistry: B3LYP/CEP-121G*

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: B3LYP/CEP-121G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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