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/TZVP

	hartrees
Energy at 0K	-313.186157
Energy at 298.15K	-313.203444
HF Energy	-313.186157
Nuclear repulsion energy	411.753331

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3009	2966	0.00
2	A₁	3001	2958	0.00
3	A₁	2981	2938	0.00
4	A₁	1504	1483	0.00
5	A₁	1331	1312	0.00
6	A₁	1244	1226	0.00
7	A₁	1014	999	0.00
8	A₁	915	902	0.00
9	A₁	777	765	0.00
10	A₁	627	618	0.00
11	A₁	77	76	0.00
12	A₂	3025	2982	3.74
13	A₂	2998	2955	197.16
14	A₂	2972	2929	39.06
15	A₂	1478	1457	2.55
16	A₂	1349	1330	0.44
17	A₂	1124	1108	0.00
18	A₂	980	966	1.48
19	A₂	791	780	0.23
20	A₂	780	769	0.56
21	E	3032	2988	115.62
21	E	3032	2988	115.61
22	E	3006	2963	5.85
22	E	3006	2963	5.86
23	E	2986	2943	102.23
23	E	2986	2943	102.25
24	E	2974	2931	1.28
24	E	2974	2931	1.28
25	E	1481	1460	8.18
25	E	1481	1460	8.17
26	E	1463	1442	0.02
26	E	1463	1442	0.02
27	E	1361	1341	0.00
27	E	1360	1341	0.00
28	E	1324	1305	0.02
28	E	1324	1305	0.02
29	E	1312	1293	0.02
29	E	1312	1293	0.02
30	E	1272	1254	3.46
30	E	1272	1254	3.46
31	E	1236	1219	0.09
31	E	1236	1219	0.09
32	E	1146	1129	0.08
32	E	1146	1129	0.07
33	E	1100	1084	0.05
33	E	1100	1084	0.05
34	E	1041	1026	0.00
34	E	1041	1026	0.00
35	E	948	934	0.01
35	E	948	934	0.01
36	E	859	846	2.19
36	E	859	846	2.20
37	E	819	808	0.44
37	E	819	808	0.44
38	E	502	495	0.00
38	E	502	495	0.00
39	E	379	373	0.06
39	E	379	373	0.06
40	E	285	281	0.00
40	E	285	281	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44512.8 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 43871.8 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/TZVP

A	B	C
0.08110	0.07816	0.07816

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

Geometric Data calculated at B97D3/TZVP

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	-0.046	1.448	0.777
C4	1.278	-0.684	0.777
C5	-1.231	-0.764	0.777
C6	0.046	1.448	-0.777
C7	-1.278	-0.684	-0.777
C8	1.231	-0.764	-0.777
H9	0.000	0.000	2.395
H10	0.000	0.000	-2.395
H11	0.776	2.027	1.215
H12	-0.978	1.924	1.108
H13	1.367	-1.685	1.215
H14	2.155	-0.115	1.108
H15	-2.143	-0.341	1.215
H16	-1.177	-1.809	1.108
H17	-0.776	2.027	-1.215
H18	0.978	1.924	-1.108
H19	-1.367	-1.685	-1.215
H20	-2.155	-0.115	-1.108
H21	2.143	-0.341	-1.215
H22	1.177	-1.809	-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		2.5951	1.5400	1.5400	1.5400	2.5302	2.5302	2.5302	1.0970	3.6920	2.1716	2.1667	2.1716	2.1667	2.1716	2.1667	3.3201	3.2323	3.3201	3.2323	3.3201	3.2323
C2	2.5951		2.5302	2.5302	2.5302	1.5400	1.5400	1.5400	3.6920	1.0970	3.3201	3.2323	3.3201	3.2323	3.3201	3.2323	2.1716	2.1667	2.1716	2.1667	2.1716	2.1667
C3	1.5400	2.5302		2.5101	2.5101	1.5559	2.9113	2.9903	2.1721	3.4865	1.0969	1.0973	3.4657	2.7209	2.7912	3.4642	2.1986	2.1975	3.9410	3.2320	3.4589	3.9576
C4	1.5400	2.5302	2.5101		2.5101	2.9113	2.9903	1.5559	2.1721	3.4865	2.7912	3.4642	1.0969	1.0973	3.4657	2.7209	3.9410	3.2320	3.4589	3.9576	2.1986	2.1975
C5	1.5400	2.5302	2.5101	2.5101		2.9903	1.5559	2.9113	2.1721	3.4865	3.4657	2.7209	2.7912	3.4642	1.0969	1.0973	3.4589	3.9576	2.1986	2.1975	3.9410	3.2320
C6	2.5302	1.5400	1.5559	2.9113	2.9903		2.5101	2.5101	3.4865	2.1721	2.1986	2.1975	3.9410	3.2320	3.4589	3.9576	1.0969	1.0973	3.4657	2.7209	2.7912	3.4642
C7	2.5302	1.5400	2.9113	2.9903	1.5559	2.5101		2.5101	3.4865	2.1721	3.9410	3.2320	3.4589	3.9576	2.1986	2.1975	2.7912	3.4642	1.0969	1.0973	3.4657	2.7209
C8	2.5302	1.5400	2.9903	1.5559	2.9113	2.5101	2.5101		3.4865	2.1721	3.4589	3.9576	2.1986	2.1975	3.9410	3.2320	3.4657	2.7209	2.7912	3.4642	1.0969	1.0973
H9	1.0970	3.6920	2.1721	2.1721	2.1721	3.4865	3.4865	3.4865		4.7890	2.4698	2.5126	2.4698	2.5126	2.4698	2.5126	4.2118	4.1145	4.2118	4.1145	4.2118	4.1145
H10	3.6920	1.0970	3.4865	3.4865	3.4865	2.1721	2.1721	2.1721	4.7890		4.2118	4.1145	4.2118	4.1145	4.2118	4.1145	2.4698	2.5126	2.4698	2.5126	2.4698	2.5126
H11	2.1716	3.3201	1.0969	2.7912	3.4657	2.1986	3.9410	3.4589	2.4698	4.2118		1.7602	3.7586	2.5497	3.7586	4.3057	2.8838	2.3346	4.9272	4.3104	3.6581	4.5024
H12	2.1667	3.2323	1.0973	3.4642	2.7209	2.1975	3.2320	3.9576	2.5126	4.1145	1.7602		4.3057	3.7386	2.5497	3.7386	2.3346	2.9563	4.3104	3.2341	4.5024	4.8474
H13	2.1716	3.3201	3.4657	1.0969	2.7912	3.9410	3.4589	2.1986	2.4698	4.2118	3.7586	4.3057		1.7602	3.7586	2.5497	4.9272	4.3104	3.6581	4.5024	2.8838	2.3346
H14	2.1667	3.2323	2.7209	1.0973	3.4642	3.2320	3.9576	2.1975	2.5126	4.1145	2.5497	3.7386	1.7602		4.3057	3.7386	4.3104	3.2341	4.5024	4.8474	2.3346	2.9563
H15	2.1716	3.3201	2.7912	3.4657	1.0969	3.4589	2.1986	3.9410	2.4698	4.2118	3.7586	2.5497	3.7586	4.3057		1.7602	3.6581	4.5024	2.8838	2.3346	4.9272	4.3104
H16	2.1667	3.2323	3.4642	2.7209	1.0973	3.9576	2.1975	3.2320	2.5126	4.1145	4.3057	3.7386	2.5497	3.7386	1.7602		4.5024	4.8474	2.3346	2.9563	4.3104	3.2341
H17	3.3201	2.1716	2.1986	3.9410	3.4589	1.0969	2.7912	3.4657	4.2118	2.4698	2.8838	2.3346	4.9272	4.3104	3.6581	4.5024		1.7602	3.7586	2.5497	3.7586	4.3057
H18	3.2323	2.1667	2.1975	3.2320	3.9576	1.0973	3.4642	2.7209	4.1145	2.5126	2.3346	2.9563	4.3104	3.2341	4.5024	4.8474	1.7602		4.3057	3.7386	2.5497	3.7386
H19	3.3201	2.1716	3.9410	3.4589	2.1986	3.4657	1.0969	2.7912	4.2118	2.4698	4.9272	4.3104	3.6581	4.5024	2.8838	2.3346	3.7586	4.3057		1.7602	3.7586	2.5497
H20	3.2323	2.1667	3.2320	3.9576	2.1975	2.7209	1.0973	3.4642	4.1145	2.5126	4.3104	3.2341	4.5024	4.8474	2.3346	2.9563	2.5497	3.7386	1.7602		4.3057	3.7386
H21	3.3201	2.1716	3.4589	2.1986	3.9410	2.7912	3.4657	1.0969	4.2118	2.4698	3.6581	4.5024	2.8838	2.3346	4.9272	4.3104	3.7586	2.5497	3.7586	4.3057		1.7602
H22	3.2323	2.1667	3.9576	2.1975	3.2320	3.4642	2.7209	1.0973	4.1145	2.5126	4.5024	4.8474	2.3346	2.9563	4.3104	3.2341	4.3057	3.7386	2.5497	3.7386	1.7602

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	109.626	C1	C3	H11	109.740
C1	C3	H12	109.335	C1	C4	C8	109.626
C1	C4	H13	109.740	C1	C4	H14	109.335
C1	C5	C7	109.626	C1	C5	H15	109.740
C1	C5	H17	71.884	C2	C6	C3	109.626
C2	C6	H17	109.740	C2	C6	H18	109.335
C2	C7	C5	109.626	C2	C7	H19	109.740
C2	C7	H20	109.335	C2	C8	C4	109.626
C2	C8	H21	109.740	C2	C8	H22	109.335
C3	C1	C4	109.168	C3	C1	C5	109.168
C3	C1	H9	109.773	C3	C6	H17	110.758
C3	C6	H18	110.644	C4	C1	C5	109.168
C4	C1	H9	109.773	C4	C8	H21	110.758
C4	C8	H22	110.644	C5	C1	H9	109.773
C5	C7	H19	110.758	C5	C7	H20	110.644
C6	C2	C7	109.168	C6	C2	C8	109.168
C6	C2	H10	109.773	C6	C3	H11	110.758
C6	C3	H12	110.644	C7	C2	C8	109.168
C7	C2	H10	109.773	C7	C5	H15	110.758
C7	C5	H16	110.644	C8	C2	H10	109.773
C8	C4	H13	110.758	C8	C4	H14	110.644
H11	C3	H12	106.687	H13	C4	H14	106.687
H15	C5	H16	106.687	H17	C6	H18	106.687
H19	C7	H20	106.687	H21	C8	H22	106.687

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.084
2	C	0.084
3	C	-0.287
4	C	-0.287
5	C	-0.287
6	C	-0.287
7	C	-0.287
8	C	-0.287
9	H	0.130
10	H	0.130
11	H	0.106
12	H	0.110
13	H	0.106
14	H	0.110
15	H	0.106
16	H	0.110
17	H	0.106
18	H	0.110
19	H	0.106
20	H	0.110
21	H	0.106
22	H	0.110

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	-52.192	0.000	0.000
y	0.000	-52.192	0.000
z	0.000	0.000	-52.348

Traceless
	x	y	z
x	0.078	0.000	0.000
y	0.000	0.078	0.000
z	0.000	0.000	-0.156

Polar
3z²-r²	-0.312
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	13.059	0.000	0.000
y	0.000	13.060	0.000
z	0.000	0.000	13.109

<r²> (average value of r²) Å²

<r²>	234.059
(<r²>)^1/2	15.299

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-313.186159
Energy at 298.15K	-313.203452
HF Energy	-313.186159
Nuclear repulsion energy	411.761161

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3008	2965	0.00
2	A₁	3001	2958	0.00
3	A₁	2981	2938	0.00
4	A₁	1504	1483	0.00
5	A₁	1331	1312	0.00
6	A₁	1244	1226	0.00
7	A₁	1013	998	0.00
8	A₁	916	903	0.00
9	A₁	776	765	0.00
10	A₁	627	618	0.00
11	A₁	79	78	0.00
12	A₂	3025	2981	3.89
13	A₂	2997	2954	199.72
14	A₂	2971	2929	36.22
15	A₂	1478	1457	2.55
16	A₂	1350	1330	0.43
17	A₂	1124	1108	0.00
18	A₂	980	966	1.48
19	A₂	791	780	0.26
20	A₂	781	769	0.54
21	E	3032	2988	115.56
21	E	3032	2988	115.55
22	E	3006	2962	6.32
22	E	3006	2962	6.32
23	E	2986	2943	101.90
23	E	2986	2943	101.92
24	E	2973	2931	1.36
24	E	2973	2931	1.36
25	E	1481	1460	8.18
25	E	1481	1460	8.17
26	E	1463	1442	0.01
26	E	1463	1442	0.01
27	E	1361	1341	0.00
27	E	1361	1341	0.00
28	E	1325	1306	0.02
28	E	1325	1306	0.02
29	E	1312	1293	0.02
29	E	1312	1293	0.02
30	E	1273	1254	3.43
30	E	1273	1254	3.43
31	E	1236	1219	0.09
31	E	1236	1219	0.09
32	E	1146	1130	0.07
32	E	1146	1129	0.07
33	E	1100	1084	0.05
33	E	1100	1084	0.05
34	E	1041	1026	0.00
34	E	1041	1026	0.00
35	E	949	935	0.01
35	E	948	935	0.01
36	E	858	846	2.19
36	E	858	846	2.20
37	E	820	808	0.43
37	E	820	808	0.43
38	E	502	495	0.00
38	E	502	495	0.00
39	E	379	373	0.06
39	E	379	373	0.06
40	E	286	282	0.00
40	E	286	282	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44513.6 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 43872.6 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/TZVP

A	B	C
0.08113	0.07816	0.07816

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

Geometric Data calculated at B97D3/TZVP

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	-0.047	1.448	0.777
C4	1.278	-0.683	0.777
C5	-1.231	-0.765	0.777
C6	0.047	1.448	-0.777
C7	-1.278	-0.683	-0.777
C8	1.231	-0.765	-0.777
H9	0.000	0.000	2.395
H10	0.000	0.000	-2.395
H11	0.775	2.027	1.215
H12	-0.979	1.923	1.108
H13	1.368	-1.685	1.215
H14	2.155	-0.114	1.108
H15	-2.143	-0.343	1.215
H16	-1.176	-1.810	1.108
H17	-0.775	2.027	-1.215
H18	0.979	1.923	-1.108
H19	-1.368	-1.685	-1.215
H20	-2.155	-0.114	-1.108
H21	2.143	-0.343	-1.215
H22	1.176	-1.810	-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		2.5956	1.5396	1.5396	1.5396	2.5305	2.5305	2.5305	1.0971	3.6926	2.1719	2.1664	2.1719	2.1664	2.1719	2.1664	3.3206	3.2319	3.3206	3.2319	3.3206	3.2319
C2	2.5956		2.5305	2.5305	2.5305	1.5396	1.5396	1.5396	3.6926	1.0971	3.3206	3.2319	3.3206	3.2319	3.3206	3.2319	2.1719	2.1664	2.1719	2.1664	2.1719	2.1664
C3	1.5396	2.5305		2.5095	2.5095	1.5567	2.9105	2.9906	2.1719	3.4870	1.0969	1.0974	3.4655	2.7199	2.7915	3.4636	2.1987	2.1982	3.9406	3.2304	3.4602	3.9574
C4	1.5396	2.5305	2.5095		2.5095	2.9105	2.9906	1.5567	2.1719	3.4870	2.7915	3.4636	1.0969	1.0974	3.4655	2.7199	3.9406	3.2304	3.4602	3.9574	2.1987	2.1982
C5	1.5396	2.5305	2.5095	2.5095		2.9906	1.5567	2.9105	2.1719	3.4870	3.4655	2.7199	2.7915	3.4636	1.0969	1.0974	3.4602	3.9574	2.1987	2.1982	3.9406	3.2304
C6	2.5305	1.5396	1.5567	2.9105	2.9906		2.5095	2.5095	3.4870	2.1719	2.1987	2.1982	3.9406	3.2304	3.4602	3.9574	1.0969	1.0974	3.4655	2.7199	2.7915	3.4636
C7	2.5305	1.5396	2.9105	2.9906	1.5567	2.5095		2.5095	3.4870	2.1719	3.9406	3.2304	3.4602	3.9574	2.1987	2.1982	2.7915	3.4636	1.0969	1.0974	3.4655	2.7199
C8	2.5305	1.5396	2.9906	1.5567	2.9105	2.5095	2.5095		3.4870	2.1719	3.4602	3.9574	2.1987	2.1982	3.9406	3.2304	3.4655	2.7199	2.7915	3.4636	1.0969	1.0974
H9	1.0971	3.6926	2.1719	2.1719	2.1719	3.4870	3.4870	3.4870		4.7897	2.4701	2.5126	2.4701	2.5126	2.4701	2.5126	4.2124	4.1143	4.2124	4.1143	4.2124	4.1143
H10	3.6926	1.0971	3.4870	3.4870	3.4870	2.1719	2.1719	2.1719	4.7897		4.2124	4.1143	4.2124	4.1143	4.2124	4.1143	2.4701	2.5126	2.4701	2.5126	2.4701	2.5126
H11	2.1719	3.3206	1.0969	2.7915	3.4655	2.1987	3.9406	3.4602	2.4701	4.2124		1.7603	3.7591	2.5496	3.7591	4.3056	2.8826	2.3347	4.9274	4.3087	3.6604	4.5035
H12	2.1664	3.2319	1.0974	3.4636	2.7199	2.1982	3.2304	3.9574	2.5126	4.1143	1.7603		4.3056	3.7379	2.5496	3.7379	2.3347	2.9575	4.3087	3.2313	4.5035	4.8465
H13	2.1719	3.3206	3.4655	1.0969	2.7915	3.9406	3.4602	2.1987	2.4701	4.2124	3.7591	4.3056		1.7603	3.7591	2.5496	4.9274	4.3087	3.6604	4.5035	2.8826	2.3347
H14	2.1664	3.2319	2.7199	1.0974	3.4636	3.2304	3.9574	2.1982	2.5126	4.1143	2.5496	3.7379	1.7603		4.3056	3.7379	4.3087	3.2313	4.5035	4.8465	2.3347	2.9575
H15	2.1719	3.3206	2.7915	3.4655	1.0969	3.4602	2.1987	3.9406	2.4701	4.2124	3.7591	2.5496	3.7591	4.3056		1.7603	3.6604	4.5035	2.8826	2.3347	4.9274	4.3087
H16	2.1664	3.2319	3.4636	2.7199	1.0974	3.9574	2.1982	3.2304	2.5126	4.1143	4.3056	3.7379	2.5496	3.7379	1.7603		4.5035	4.8465	2.3347	2.9575	4.3087	3.2313
H17	3.3206	2.1719	2.1987	3.9406	3.4602	1.0969	2.7915	3.4655	4.2124	2.4701	2.8826	2.3347	4.9274	4.3087	3.6604	4.5035		1.7603	3.7591	2.5496	3.7591	4.3056
H18	3.2319	2.1664	2.1982	3.2304	3.9574	1.0974	3.4636	2.7199	4.1143	2.5126	2.3347	2.9575	4.3087	3.2313	4.5035	4.8465	1.7603		4.3056	3.7379	2.5496	3.7379
H19	3.3206	2.1719	3.9406	3.4602	2.1987	3.4655	1.0969	2.7915	4.2124	2.4701	4.9274	4.3087	3.6604	4.5035	2.8826	2.3347	3.7591	4.3056		1.7603	3.7591	2.5496
H20	3.2319	2.1664	3.2304	3.9574	2.1982	2.7199	1.0974	3.4636	4.1143	2.5126	4.3087	3.2313	4.5035	4.8465	2.3347	2.9575	2.5496	3.7379	1.7603		4.3056	3.7379
H21	3.3206	2.1719	3.4602	2.1987	3.9406	2.7915	3.4655	1.0969	4.2124	2.4701	3.6604	4.5035	2.8826	2.3347	4.9274	4.3087	3.7591	2.5496	3.7591	4.3056		1.7603
H22	3.2319	2.1664	3.9574	2.1982	3.2304	3.4636	2.7199	1.0974	4.1143	2.5126	4.5035	4.8465	2.3347	2.9575	4.3087	3.2313	4.3056	3.7379	2.5496	3.7379	1.7603

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	109.623	C1	C3	H11	109.789
C1	C3	H12	109.331	C1	C4	C8	109.623
C1	C4	H13	109.789	C1	C4	H14	109.331
C1	C5	C7	109.623	C1	C5	H15	109.789
C1	C5	H17	71.859	C2	C6	C3	109.623
C2	C6	H17	109.789	C2	C6	H18	109.331
C2	C7	C5	109.623	C2	C7	H19	109.789
C2	C7	H20	109.331	C2	C8	C4	109.623
C2	C8	H21	109.789	C2	C8	H22	109.331
C3	C1	C4	109.167	C3	C1	C5	109.167
C3	C1	H9	109.773	C3	C6	H17	110.712
C3	C6	H18	110.647	C4	C1	C5	109.167
C4	C1	H9	109.773	C4	C8	H21	110.712
C4	C8	H22	110.647	C5	C1	H9	109.773
C5	C7	H19	110.712	C5	C7	H20	110.647
C6	C2	C7	109.167	C6	C2	C8	109.167
C6	C2	H10	109.773	C6	C3	H11	110.712
C6	C3	H12	110.647	C7	C2	C8	109.167
C7	C2	H10	109.773	C7	C5	H15	110.712
C7	C5	H16	110.647	C8	C2	H10	109.773
C8	C4	H13	110.712	C8	C4	H14	110.647
H11	C3	H12	106.690	H13	C4	H14	106.690
H15	C5	H16	106.690	H17	C6	H18	106.690
H19	C7	H20	106.690	H21	C8	H22	106.690

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.084
2	C	0.084
3	C	-0.287
4	C	-0.287
5	C	-0.287
6	C	-0.287
7	C	-0.287
8	C	-0.287
9	H	0.130
10	H	0.130
11	H	0.106
12	H	0.110
13	H	0.106
14	H	0.110
15	H	0.106
16	H	0.110
17	H	0.106
18	H	0.110
19	H	0.106
20	H	0.110
21	H	0.106
22	H	0.110

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	-52.191	0.000	0.000
y	0.000	-52.191	0.000
z	0.000	0.000	-52.350

Traceless
	x	y	z
x	0.079	0.000	0.000
y	0.000	0.079	0.000
z	0.000	0.000	-0.159

Polar
3z²-r²	-0.318
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	13.058	0.000	0.000
y	0.000	13.059	0.000
z	0.000	0.000	13.112

<r²> (average value of r²) Å²

<r²>	234.047
(<r²>)^1/2	15.299

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

using model chemistry: B97D3/TZVP

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/TZVP

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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