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 B97D3/cc-pVTZ

	hartrees
Energy at 0K	-313.190572
Energy at 298.15K	-313.207852
HF Energy	-313.190572
Nuclear repulsion energy	412.059093

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3005	2963	0.00
2	A₁	2998	2956	0.00
3	A₁	2978	2936	0.00
4	A₁	1500	1479	0.00
5	A₁	1327	1308	0.00
6	A₁	1243	1226	0.00
7	A₁	1013	999	0.00
8	A₁	914	902	0.00
9	A₁	775	764	0.00
10	A₁	626	618	0.00
11	A₁	73	72	0.00
12	A₂	3022	2980	3.01
13	A₂	2994	2952	204.65
14	A₂	2969	2927	29.73
15	A₂	1476	1456	1.95
16	A₂	1349	1330	0.68
17	A₂	1120	1104	0.00
18	A₂	979	965	1.23
19	A₂	791	780	0.20
20	A₂	781	770	0.55
21	E	3028	2986	117.01
21	E	3028	2986	117.00
22	E	3002	2960	5.49
22	E	3002	2960	5.49
23	E	2984	2942	102.14
23	E	2984	2942	102.17
24	E	2971	2930	1.05
24	E	2971	2930	1.05
25	E	1478	1457	6.77
25	E	1478	1457	6.77
26	E	1461	1440	0.01
26	E	1461	1440	0.01
27	E	1359	1340	0.05
27	E	1359	1340	0.05
28	E	1324	1305	0.01
28	E	1324	1305	0.01
29	E	1311	1293	0.03
29	E	1311	1293	0.03
30	E	1270	1252	2.86
30	E	1270	1252	2.87
31	E	1235	1217	0.07
31	E	1235	1217	0.07
32	E	1142	1126	0.02
32	E	1142	1126	0.02
33	E	1100	1084	0.03
33	E	1099	1084	0.03
34	E	1040	1025	0.00
34	E	1040	1025	0.00
35	E	948	935	0.00
35	E	948	935	0.00
36	E	858	846	1.82
36	E	858	846	1.83
37	E	819	808	0.41
37	E	819	808	0.41
38	E	502	495	0.01
38	E	502	495	0.01
39	E	376	371	0.03
39	E	376	371	0.03
40	E	284	280	0.00
40	E	284	280	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44455.6 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 43833.2 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/cc-pVTZ

A	B	C
0.08124	0.07825	0.07825

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

Geometric Data calculated at B97D3/cc-pVTZ

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	-0.041	1.447	0.777
C4	1.274	-0.688	0.777
C5	-1.233	-0.759	0.777
C6	0.041	1.447	-0.777
C7	-1.274	-0.688	-0.777
C8	1.233	-0.759	-0.777
H9	0.000	0.000	2.393
H10	0.000	0.000	-2.393
H11	0.788	2.019	1.208
H12	-0.966	1.929	1.115
H13	1.355	-1.692	1.208
H14	2.153	-0.128	1.115
H15	-2.143	-0.327	1.208
H16	-1.188	-1.801	1.115
H17	-0.788	2.019	-1.208
H18	0.966	1.929	-1.115
H19	-1.355	-1.692	-1.208
H20	-2.153	-0.128	-1.115
H21	2.143	-0.327	-1.208
H22	1.188	-1.801	-1.115

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		2.5935	1.5384	1.5384	1.5384	2.5290	2.5290	2.5290	1.0958	3.6893	2.1695	2.1648	2.1695	2.1648	2.1695	2.1648	3.3126	3.2355	3.3126	3.2355	3.3126	3.2355
C2	2.5935		2.5290	2.5290	2.5290	1.5384	1.5384	1.5384	3.6893	1.0958	3.3126	3.2355	3.3126	3.2355	3.3126	3.2355	2.1695	2.1648	2.1695	2.1648	2.1695	2.1648
C3	1.5384	2.5290		2.5078	2.5078	1.5557	2.9145	2.9840	2.1696	3.4844	1.0956	1.0961	3.4627	2.7223	2.7845	3.4611	2.1967	2.1961	3.9399	3.2439	3.4435	3.9544
C4	1.5384	2.5290	2.5078		2.5078	2.9145	2.9840	1.5557	2.1696	3.4844	2.7845	3.4611	1.0956	1.0961	3.4627	2.7223	3.9399	3.2439	3.4435	3.9544	2.1967	2.1961
C5	1.5384	2.5290	2.5078	2.5078		2.9840	1.5557	2.9145	2.1696	3.4844	3.4627	2.7223	2.7845	3.4611	1.0956	1.0961	3.4435	3.9544	2.1967	2.1961	3.9399	3.2439
C6	2.5290	1.5384	1.5557	2.9145	2.9840		2.5078	2.5078	3.4844	2.1696	2.1967	2.1961	3.9399	3.2439	3.4435	3.9544	1.0956	1.0961	3.4627	2.7223	2.7845	3.4611
C7	2.5290	1.5384	2.9145	2.9840	1.5557	2.5078		2.5078	3.4844	2.1696	3.9399	3.2439	3.4435	3.9544	2.1967	2.1961	2.7845	3.4611	1.0956	1.0961	3.4627	2.7223
C8	2.5290	1.5384	2.9840	1.5557	2.9145	2.5078	2.5078		3.4844	2.1696	3.4435	3.9544	2.1967	2.1961	3.9399	3.2439	3.4627	2.7223	2.7845	3.4611	1.0956	1.0961
H9	1.0958	3.6893	2.1696	2.1696	2.1696	3.4844	3.4844	3.4844		4.7851	2.4702	2.5072	2.4702	2.5072	2.4702	2.5072	4.2029	4.1176	4.2029	4.1176	4.2029	4.1176
H10	3.6893	1.0958	3.4844	3.4844	3.4844	2.1696	2.1696	2.1696	4.7851		4.2029	4.1176	4.2029	4.1176	4.2029	4.1176	2.4702	2.5072	2.4702	2.5072	2.4702	2.5072
H11	2.1695	3.3126	1.0956	2.7845	3.4627	2.1967	3.9399	3.4435	2.4702	4.2029		1.7585	3.7546	2.5466	3.7546	4.3019	2.8849	2.3314	4.9200	4.3198	3.6305	4.4888
H12	2.1648	3.2355	1.0961	3.4611	2.7223	2.1961	3.2439	3.9544	2.5072	4.1176	1.7585		4.3019	3.7363	2.5466	3.7363	2.3314	2.9496	4.3198	3.2579	4.4888	4.8496
H13	2.1695	3.3126	3.4627	1.0956	2.7845	3.9399	3.4435	2.1967	2.4702	4.2029	3.7546	4.3019		1.7585	3.7546	2.5466	4.9200	4.3198	3.6305	4.4888	2.8849	2.3314
H14	2.1648	3.2355	2.7223	1.0961	3.4611	3.2439	3.9544	2.1961	2.5072	4.1176	2.5466	3.7363	1.7585		4.3019	3.7363	4.3198	3.2579	4.4888	4.8496	2.3314	2.9496
H15	2.1695	3.3126	2.7845	3.4627	1.0956	3.4435	2.1967	3.9399	2.4702	4.2029	3.7546	2.5466	3.7546	4.3019		1.7585	3.6305	4.4888	2.8849	2.3314	4.9200	4.3198
H16	2.1648	3.2355	3.4611	2.7223	1.0961	3.9544	2.1961	3.2439	2.5072	4.1176	4.3019	3.7363	2.5466	3.7363	1.7585		4.4888	4.8496	2.3314	2.9496	4.3198	3.2579
H17	3.3126	2.1695	2.1967	3.9399	3.4435	1.0956	2.7845	3.4627	4.2029	2.4702	2.8849	2.3314	4.9200	4.3198	3.6305	4.4888		1.7585	3.7546	2.5466	3.7546	4.3019
H18	3.2355	2.1648	2.1961	3.2439	3.9544	1.0961	3.4611	2.7223	4.1176	2.5072	2.3314	2.9496	4.3198	3.2579	4.4888	4.8496	1.7585		4.3019	3.7363	2.5466	3.7363
H19	3.3126	2.1695	3.9399	3.4435	2.1967	3.4627	1.0956	2.7845	4.2029	2.4702	4.9200	4.3198	3.6305	4.4888	2.8849	2.3314	3.7546	4.3019		1.7585	3.7546	2.5466
H20	3.2355	2.1648	3.2439	3.9544	2.1961	2.7223	1.0961	3.4611	4.1176	2.5072	4.3198	3.2579	4.4888	4.8496	2.3314	2.9496	2.5466	3.7363	1.7585		4.3019	3.7363
H21	3.3126	2.1695	3.4435	2.1967	3.9399	2.7845	3.4627	1.0956	4.2029	2.4702	3.6305	4.4888	2.8849	2.3314	4.9200	4.3198	3.7546	2.5466	3.7546	4.3019		1.7585
H22	3.2355	2.1648	3.9544	2.1961	3.2439	3.4611	2.7223	1.0961	4.1176	2.5072	4.4888	4.8496	2.3314	2.9496	4.3198	3.2579	4.3019	3.7363	2.5466	3.7363	1.7585

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	109.276	C1	C3	H11	109.234
C1	C3	H12	109.448	C1	C4	C8	109.276
C1	C4	H13	109.234	C1	C4	H14	109.448
C1	C5	C7	109.276	C1	C5	H15	109.234
C1	C5	H17	69.999	C2	C6	C3	109.276
C2	C6	H17	109.234	C2	C6	H18	109.448
C2	C7	C5	109.276	C2	C7	H19	109.234
C2	C7	H20	109.448	C2	C8	C4	109.276
C2	C8	H21	109.234	C2	C8	H22	109.448
C3	C1	C4	108.912	C3	C1	C5	108.912
C3	C1	H9	110.025	C3	C6	H17	105.102
C3	C6	H18	119.125	C4	C1	C5	108.912
C4	C1	H9	110.025	C4	C8	H21	105.102
C4	C8	H22	119.125	C5	C1	H9	110.025
C5	C7	H19	105.102	C5	C7	H20	119.125
C6	C2	C7	108.912	C6	C2	C8	108.912
C6	C2	H10	110.025	C6	C3	H11	105.102
C6	C3	H12	119.125	C7	C2	C8	108.912
C7	C2	H10	110.025	C7	C5	H15	105.102
C7	C5	H16	119.125	C8	C2	H10	110.025
C8	C4	H13	105.102	C8	C4	H14	119.125
H11	C3	H12	104.141	H13	C4	H14	104.141
H15	C5	H16	104.141	H17	C6	H18	104.141
H19	C7	H20	104.141	H21	C8	H22	104.141

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.050
2	C	0.050
3	C	-0.143
4	C	-0.143
5	C	-0.143
6	C	-0.143
7	C	-0.143
8	C	-0.143
9	H	0.049
10	H	0.049
11	H	0.056
12	H	0.054
13	H	0.056
14	H	0.054
15	H	0.056
16	H	0.054
17	H	0.056
18	H	0.054
19	H	0.056
20	H	0.054
21	H	0.056
22	H	0.054

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	-52.120	0.000	0.000
y	0.000	-52.120	0.000
z	0.000	0.000	-52.257

Traceless
	x	y	z
x	0.069	0.000	0.000
y	0.000	0.069	0.000
z	0.000	0.000	-0.137

Polar
3z²-r²	-0.274
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	13.097	0.000	0.000
y	0.000	13.098	0.000
z	0.000	0.000	13.192

<r²> (average value of r²) Å²

<r²>	233.729
(<r²>)^1/2	15.288

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-313.190571
Energy at 298.15K	-313.207854
HF Energy	-313.190571
Nuclear repulsion energy	412.066732

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3006	2964	0.00
2	A₁	2998	2956	0.00
3	A₁	2978	2937	0.00
4	A₁	1500	1479	0.00
5	A₁	1327	1308	0.00
6	A₁	1243	1226	0.00
7	A₁	1013	999	0.00
8	A₁	914	902	0.00
9	A₁	775	764	0.00
10	A₁	627	618	0.00
11	A₁	74	73	0.00
12	A₂	3022	2980	3.60
13	A₂	2995	2953	201.22
14	A₂	2969	2927	32.56
15	A₂	1476	1456	1.94
16	A₂	1349	1330	0.68
17	A₂	1120	1104	0.00
18	A₂	979	965	1.22
19	A₂	791	780	0.19
20	A₂	781	770	0.56
21	E	3028	2986	116.76
21	E	3028	2986	116.75
22	E	3002	2960	6.58
22	E	3002	2960	6.58
23	E	2984	2942	101.11
23	E	2984	2942	101.14
24	E	2971	2930	1.23
24	E	2971	2930	1.23
25	E	1478	1457	6.77
25	E	1478	1457	6.77
26	E	1461	1440	0.01
26	E	1461	1440	0.01
27	E	1359	1340	0.05
27	E	1359	1340	0.05
28	E	1324	1305	0.01
28	E	1324	1305	0.01
29	E	1311	1293	0.03
29	E	1311	1293	0.03
30	E	1270	1252	2.87
30	E	1270	1252	2.87
31	E	1235	1218	0.07
31	E	1235	1218	0.07
32	E	1142	1126	0.02
32	E	1141	1125	0.02
33	E	1099	1084	0.03
33	E	1099	1084	0.03
34	E	1040	1025	0.00
34	E	1040	1025	0.00
35	E	948	935	0.00
35	E	948	935	0.00
36	E	858	846	1.83
36	E	858	846	1.83
37	E	819	808	0.42
37	E	819	808	0.42
38	E	502	495	0.01
38	E	502	495	0.01
39	E	377	371	0.03
39	E	377	371	0.03
40	E	284	280	0.00
40	E	284	280	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44458.3 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 43835.8 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/cc-pVTZ

A	B	C
0.08123	0.07826	0.07826

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

Geometric Data calculated at B97D3/cc-pVTZ

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	-0.042	1.447	0.776
C4	1.274	-0.688	0.776
C5	-1.233	-0.760	0.776
C6	0.042	1.447	-0.776
C7	-1.274	-0.688	-0.776
C8	1.233	-0.760	-0.776
H9	0.000	0.000	2.392
H10	0.000	0.000	-2.392
H11	0.786	2.020	1.209
H12	-0.968	1.928	1.113
H13	1.357	-1.691	1.209
H14	2.153	-0.126	1.113
H15	-2.143	-0.330	1.209
H16	-1.186	-1.802	1.113
H17	-0.786	2.020	-1.209
H18	0.968	1.928	-1.113
H19	-1.357	-1.691	-1.209
H20	-2.153	-0.126	-1.113
H21	2.143	-0.330	-1.209
H22	1.186	-1.802	-1.113

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		2.5932	1.5386	1.5386	1.5386	2.5287	2.5287	2.5287	1.0957	3.6889	2.1696	2.1647	2.1696	2.1647	2.1696	2.1647	3.3135	3.2343	3.3135	3.2343	3.3135	3.2343
C2	2.5932		2.5287	2.5287	2.5287	1.5386	1.5386	1.5386	3.6889	1.0957	3.3135	3.2343	3.3135	3.2343	3.3135	3.2343	2.1696	2.1647	2.1696	2.1647	2.1696	2.1647
C3	1.5386	2.5287		2.5081	2.5081	1.5552	2.9137	2.9846	2.1698	3.4840	1.0956	1.0961	3.4629	2.7216	2.7857	3.4612	2.1967	2.1957	3.9397	3.2413	3.4458	3.9543
C4	1.5386	2.5287	2.5081		2.5081	2.9137	2.9846	1.5552	2.1698	3.4840	2.7857	3.4612	1.0956	1.0961	3.4629	2.7216	3.9397	3.2413	3.4458	3.9543	2.1967	2.1957
C5	1.5386	2.5287	2.5081	2.5081		2.9846	1.5552	2.9137	2.1698	3.4840	3.4629	2.7216	2.7857	3.4612	1.0956	1.0961	3.4458	3.9543	2.1967	2.1957	3.9397	3.2413
C6	2.5287	1.5386	1.5552	2.9137	2.9846		2.5081	2.5081	3.4840	2.1698	2.1967	2.1957	3.9397	3.2413	3.4458	3.9543	1.0956	1.0961	3.4629	2.7216	2.7857	3.4612
C7	2.5287	1.5386	2.9137	2.9846	1.5552	2.5081		2.5081	3.4840	2.1698	3.9397	3.2413	3.4458	3.9543	2.1967	2.1957	2.7857	3.4612	1.0956	1.0961	3.4629	2.7216
C8	2.5287	1.5386	2.9846	1.5552	2.9137	2.5081	2.5081		3.4840	2.1698	3.4458	3.9543	2.1967	2.1957	3.9397	3.2413	3.4629	2.7216	2.7857	3.4612	1.0956	1.0961
H9	1.0957	3.6889	2.1698	2.1698	2.1698	3.4840	3.4840	3.4840		4.7847	2.4696	2.5076	2.4696	2.5076	2.4696	2.5076	4.2038	4.1162	4.2038	4.1162	4.2038	4.1162
H10	3.6889	1.0957	3.4840	3.4840	3.4840	2.1698	2.1698	2.1698	4.7847		4.2038	4.1162	4.2038	4.1162	4.2038	4.1162	2.4696	2.5076	2.4696	2.5076	2.4696	2.5076
H11	2.1696	3.3135	1.0956	2.7857	3.4629	2.1967	3.9397	3.4458	2.4696	4.2038		1.7584	3.7549	2.5469	3.7549	4.3018	2.8843	2.3317	4.9208	4.3174	3.6353	4.4906
H12	2.1647	3.2343	1.0961	3.4612	2.7216	2.1957	3.2413	3.9543	2.5076	4.1162	1.7584		4.3018	3.7360	2.5469	3.7360	2.3317	2.9502	4.3174	3.2531	4.4906	4.8483
H13	2.1696	3.3135	3.4629	1.0956	2.7857	3.9397	3.4458	2.1967	2.4696	4.2038	3.7549	4.3018		1.7584	3.7549	2.5469	4.9208	4.3174	3.6353	4.4906	2.8843	2.3317
H14	2.1647	3.2343	2.7216	1.0961	3.4612	3.2413	3.9543	2.1957	2.5076	4.1162	2.5469	3.7360	1.7584		4.3018	3.7360	4.3174	3.2531	4.4906	4.8483	2.3317	2.9502
H15	2.1696	3.3135	2.7857	3.4629	1.0956	3.4458	2.1967	3.9397	2.4696	4.2038	3.7549	2.5469	3.7549	4.3018		1.7584	3.6353	4.4906	2.8843	2.3317	4.9208	4.3174
H16	2.1647	3.2343	3.4612	2.7216	1.0961	3.9543	2.1957	3.2413	2.5076	4.1162	4.3018	3.7360	2.5469	3.7360	1.7584		4.4906	4.8483	2.3317	2.9502	4.3174	3.2531
H17	3.3135	2.1696	2.1967	3.9397	3.4458	1.0956	2.7857	3.4629	4.2038	2.4696	2.8843	2.3317	4.9208	4.3174	3.6353	4.4906		1.7584	3.7549	2.5469	3.7549	4.3018
H18	3.2343	2.1647	2.1957	3.2413	3.9543	1.0961	3.4612	2.7216	4.1162	2.5076	2.3317	2.9502	4.3174	3.2531	4.4906	4.8483	1.7584		4.3018	3.7360	2.5469	3.7360
H19	3.3135	2.1696	3.9397	3.4458	2.1967	3.4629	1.0956	2.7857	4.2038	2.4696	4.9208	4.3174	3.6353	4.4906	2.8843	2.3317	3.7549	4.3018		1.7584	3.7549	2.5469
H20	3.2343	2.1647	3.2413	3.9543	2.1957	2.7216	1.0961	3.4612	4.1162	2.5076	4.3174	3.2531	4.4906	4.8483	2.3317	2.9502	2.5469	3.7360	1.7584		4.3018	3.7360
H21	3.3135	2.1696	3.4458	2.1967	3.9397	2.7857	3.4629	1.0956	4.2038	2.4696	3.6353	4.4906	2.8843	2.3317	4.9208	4.3174	3.7549	2.5469	3.7549	4.3018		1.7584
H22	3.2343	2.1647	3.9543	2.1957	3.2413	3.4612	2.7216	1.0961	4.1162	2.5076	4.4906	4.8483	2.3317	2.9502	4.3174	3.2531	4.3018	3.7360	2.5469	3.7360	1.7584

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	109.681	C1	C3	H11	109.608
C1	C3	H12	109.571	C1	C4	C8	109.681
C1	C4	H13	109.608	C1	C4	H14	109.571
C1	C5	C7	109.681	C1	C5	H15	109.608
C1	C5	H17	71.976	C2	C6	C3	109.681
C2	C6	H17	109.608	C2	C6	H18	109.571
C2	C7	C5	109.681	C2	C7	H19	109.608
C2	C7	H20	109.571	C2	C8	C4	109.681
C2	C8	H21	109.608	C2	C8	H22	109.571
C3	C1	C4	109.114	C3	C1	C5	109.114
C3	C1	H9	109.826	C3	C6	H17	110.685
C3	C6	H18	111.235	C4	C1	C5	109.114
C4	C1	H9	109.826	C4	C8	H21	110.685
C4	C8	H22	111.235	C5	C1	H9	109.826
C5	C7	H19	110.685	C5	C7	H20	111.235
C6	C2	C7	109.114	C6	C2	C8	109.114
C6	C2	H10	109.826	C6	C3	H11	110.685
C6	C3	H12	111.235	C7	C2	C8	109.114
C7	C2	H10	109.826	C7	C5	H15	110.685
C7	C5	H16	111.235	C8	C2	H10	109.826
C8	C4	H13	110.685	C8	C4	H14	111.235
H11	C3	H12	105.991	H13	C4	H14	105.991
H15	C5	H16	105.991	H17	C6	H18	105.991
H19	C7	H20	105.991	H21	C8	H22	105.991

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.050
2	C	0.050
3	C	-0.143
4	C	-0.143
5	C	-0.143
6	C	-0.143
7	C	-0.143
8	C	-0.143
9	H	0.049
10	H	0.049
11	H	0.057
12	H	0.054
13	H	0.057
14	H	0.054
15	H	0.057
16	H	0.054
17	H	0.057
18	H	0.054
19	H	0.057
20	H	0.054
21	H	0.057
22	H	0.054

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	-52.122	0.000	0.000
y	0.000	-52.122	0.000
z	0.000	0.000	-52.253

Traceless
	x	y	z
x	0.065	0.000	0.000
y	0.000	0.065	0.000
z	0.000	0.000	-0.131

Polar
3z²-r²	-0.262
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	13.097	0.000	0.000
y	0.000	13.098	0.000
z	0.000	0.000	13.190

<r²> (average value of r²) Å²

<r²>	233.721
(<r²>)^1/2	15.288

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

using model chemistry: B97D3/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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