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 BLYP/6-31G

	hartrees
Energy at 0K	-313.010407
Energy at 298.15K	-313.027630
HF Energy	-313.010407
Nuclear repulsion energy	406.550427

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2987	2964	0.00
2	A₁	2979	2956	0.00
3	A₁	2954	2931	0.00
4	A₁	1527	1516	0.00
5	A₁	1331	1321	0.00
6	A₁	1249	1240	0.00
7	A₁	1009	1001	0.00
8	A₁	931	924	0.00
9	A₁	767	761	0.00
10	A₁	627	623	0.00
11	A₁	83	82	0.00
12	A₂	3002	2979	0.78
13	A₂	2972	2950	227.28
14	A₂	2947	2924	14.28
15	A₂	1508	1497	0.85
16	A₂	1364	1354	2.00
17	A₂	1131	1122	0.00
18	A₂	981	973	0.64
19	A₂	800	794	0.00
20	A₂	772	766	0.41
21	E	3011	2989	121.51
21	E	3011	2989	121.46
22	E	2984	2961	1.35
22	E	2984	2961	1.35
23	E	2964	2941	98.06
23	E	2964	2941	98.11
24	E	2950	2928	0.25
24	E	2950	2928	0.25
25	E	1508	1496	5.81
25	E	1508	1496	5.82
26	E	1495	1484	0.01
26	E	1495	1484	0.01
27	E	1377	1366	0.61
27	E	1377	1366	0.61
28	E	1346	1336	0.00
28	E	1346	1336	0.00
29	E	1316	1306	0.01
29	E	1316	1306	0.01
30	E	1270	1260	3.27
30	E	1270	1260	3.27
31	E	1242	1233	0.01
31	E	1242	1233	0.01
32	E	1165	1156	0.09
32	E	1165	1156	0.09
33	E	1112	1104	0.01
33	E	1112	1104	0.01
34	E	1022	1014	0.03
34	E	1022	1014	0.03
35	E	943	936	0.00
35	E	943	936	0.00
36	E	853	846	2.33
36	E	853	846	2.33
37	E	817	811	0.30
37	E	817	811	0.30
38	E	505	501	0.00
38	E	505	501	0.00
39	E	371	368	0.02
39	E	371	368	0.02
40	E	277	275	0.00
40	E	277	275	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44486.6 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 44148.5 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 BLYP/6-31G

A	B	C
0.07893	0.07610	0.07610

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

Geometric Data calculated at BLYP/6-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.314
C2	0.000	0.000	-1.314
C3	-0.019	1.470	0.788
C4	1.282	-0.718	0.788
C5	-1.263	-0.751	0.788
C6	0.019	1.470	-0.788
C7	-1.282	-0.718	-0.788
C8	1.263	-0.751	-0.788
H9	0.000	0.000	2.419
H10	0.000	0.000	-2.419
H11	0.845	2.023	1.200
H12	-0.928	1.981	1.156
H13	1.329	-1.743	1.200
H14	2.179	-0.187	1.156
H15	-2.174	-0.280	1.200
H16	-1.252	-1.794	1.156
H17	-0.845	2.023	-1.200
H18	0.928	1.981	-1.156
H19	-1.329	-1.743	-1.200
H20	-2.179	-0.187	-1.156
H21	2.174	-0.280	-1.200
H22	1.252	-1.794	-1.156

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		2.6274	1.5611	1.5611	1.5611	2.5649	2.5649	2.5649	1.1055	3.7330	2.1951	2.1929	2.1951	2.1929	2.1951	2.1929	3.3350	3.2993	3.3350	3.2993	3.3350	3.2993
C2	2.6274		2.5649	2.5649	2.5649	1.5611	1.5611	1.5611	3.7330	1.1055	3.3350	3.2993	3.3350	3.2993	3.3350	3.2993	2.1951	2.1929	2.1951	2.1929	2.1951	2.1929
C3	1.5611	2.5649		2.5461	2.5461	1.5768	2.9782	3.0106	2.1957	3.5283	1.1052	1.1054	3.5086	2.7774	2.8061	3.5080	2.2225	2.2223	3.9989	3.3457	3.4384	4.0059
C4	1.5611	2.5649	2.5461		2.5461	2.9782	3.0106	1.5768	2.1957	3.5283	2.8061	3.5080	1.1052	1.1054	3.5086	2.7774	3.9989	3.3457	3.4384	4.0059	2.2225	2.2223
C5	1.5611	2.5649	2.5461	2.5461		3.0106	1.5768	2.9782	2.1957	3.5283	3.5086	2.7774	2.8061	3.5080	1.1052	1.1054	3.4384	4.0059	2.2225	2.2223	3.9989	3.3457
C6	2.5649	1.5611	1.5768	2.9782	3.0106		2.5461	2.5461	3.5283	2.1957	2.2225	2.2223	3.9989	3.3457	3.4384	4.0059	1.1052	1.1054	3.5086	2.7774	2.8061	3.5080
C7	2.5649	1.5611	2.9782	3.0106	1.5768	2.5461		2.5461	3.5283	2.1957	3.9989	3.3457	3.4384	4.0059	2.2225	2.2223	2.8061	3.5080	1.1052	1.1054	3.5086	2.7774
C8	2.5649	1.5611	3.0106	1.5768	2.9782	2.5461	2.5461		3.5283	2.1957	3.4384	4.0059	2.2225	2.2223	3.9989	3.3457	3.5086	2.7774	2.8061	3.5080	1.1052	1.1054
H9	1.1055	3.7330	2.1957	2.1957	2.1957	3.5283	3.5283	3.5283		4.8385	2.5085	2.5257	2.5085	2.5257	2.5085	2.5257	4.2311	4.1916	4.2311	4.1916	4.2311	4.1916
H10	3.7330	1.1055	3.5283	3.5283	3.5283	2.1957	2.1957	2.1957	4.8385		4.2311	4.1916	4.2311	4.1916	4.2311	4.1916	2.5085	2.5257	2.5085	2.5257	2.5085	2.5257
H11	2.1951	3.3350	1.1052	2.8061	3.5086	2.2225	3.9989	3.4384	2.5085	4.2311		1.7735	3.7968	2.5818	3.7968	4.3546	2.9348	2.3579	4.9664	4.4250	3.5811	4.5035
H12	2.1929	3.2993	1.1054	3.5080	2.7774	2.2223	3.3457	4.0059	2.5257	4.1916	1.7735		4.3546	3.7885	2.5818	3.7885	2.3579	2.9648	4.4250	3.4082	4.5035	4.9341
H13	2.1951	3.3350	3.5086	1.1052	2.8061	3.9989	3.4384	2.2225	2.5085	4.2311	3.7968	4.3546		1.7735	3.7968	2.5818	4.9664	4.4250	3.5811	4.5035	2.9348	2.3579
H14	2.1929	3.2993	2.7774	1.1054	3.5080	3.3457	4.0059	2.2223	2.5257	4.1916	2.5818	3.7885	1.7735		4.3546	3.7885	4.4250	3.4082	4.5035	4.9341	2.3579	2.9648
H15	2.1951	3.3350	2.8061	3.5086	1.1052	3.4384	2.2225	3.9989	2.5085	4.2311	3.7968	2.5818	3.7968	4.3546		1.7735	3.5811	4.5035	2.9348	2.3579	4.9664	4.4250
H16	2.1929	3.2993	3.5080	2.7774	1.1054	4.0059	2.2223	3.3457	2.5257	4.1916	4.3546	3.7885	2.5818	3.7885	1.7735		4.5035	4.9341	2.3579	2.9648	4.4250	3.4082
H17	3.3350	2.1951	2.2225	3.9989	3.4384	1.1052	2.8061	3.5086	4.2311	2.5085	2.9348	2.3579	4.9664	4.4250	3.5811	4.5035		1.7735	3.7968	2.5818	3.7968	4.3546
H18	3.2993	2.1929	2.2223	3.3457	4.0059	1.1054	3.5080	2.7774	4.1916	2.5257	2.3579	2.9648	4.4250	3.4082	4.5035	4.9341	1.7735		4.3546	3.7885	2.5818	3.7885
H19	3.3350	2.1951	3.9989	3.4384	2.2225	3.5086	1.1052	2.8061	4.2311	2.5085	4.9664	4.4250	3.5811	4.5035	2.9348	2.3579	3.7968	4.3546		1.7735	3.7968	2.5818
H20	3.2993	2.1929	3.3457	4.0059	2.2223	2.7774	1.1054	3.5080	4.1916	2.5257	4.4250	3.4082	4.5035	4.9341	2.3579	2.9648	2.5818	3.7885	1.7735		4.3546	3.7885
H21	3.3350	2.1951	3.4384	2.2225	3.9989	2.8061	3.5086	1.1052	4.2311	2.5085	3.5811	4.5035	2.9348	2.3579	4.9664	4.4250	3.7968	2.5818	3.7968	4.3546		1.7735
H22	3.2993	2.1929	4.0059	2.2223	3.3457	3.5080	2.7774	1.1054	4.1916	2.5257	4.5035	4.9341	2.3579	2.9648	4.4250	3.4082	4.3546	3.7885	2.5818	3.7885	1.7735

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	109.648	C1	C3	H11	109.637
C1	C3	H12	109.461	C1	C4	C8	109.648
C1	C4	H13	109.637	C1	C4	H14	109.461
C1	C5	C7	109.648	C1	C5	H15	109.637
C1	C5	H17	73.009	C2	C6	C3	109.648
C2	C6	H17	109.637	C2	C6	H18	109.461
C2	C7	C5	109.648	C2	C7	H19	109.637
C2	C7	H20	109.461	C2	C8	C4	109.648
C2	C8	H21	109.637	C2	C8	H22	109.461
C3	C1	C4	109.270	C3	C1	C5	109.269
C3	C1	H9	109.672	C3	C6	H17	110.689
C3	C6	H18	110.661	C4	C1	C5	109.269
C4	C1	H9	109.672	C4	C8	H21	110.689
C4	C8	H22	110.661	C5	C1	H9	109.672
C5	C7	H19	110.689	C5	C7	H20	110.661
C6	C2	C7	109.270	C6	C2	C8	109.269
C6	C2	H10	109.672	C6	C3	H11	110.689
C6	C3	H12	110.661	C7	C2	C8	109.269
C7	C2	H10	109.672	C7	C5	H15	110.689
C7	C5	H16	110.661	C8	C2	H10	109.672
C8	C4	H13	110.689	C8	C4	H14	110.661
H11	C3	H12	106.694	H13	C4	H14	106.694
H15	C5	H16	106.694	H17	C6	H18	106.694
H19	C7	H20	106.694	H21	C8	H22	106.694

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.064
2	C	-0.064
3	C	-0.211
4	C	-0.211
5	C	-0.211
6	C	-0.211
7	C	-0.211
8	C	-0.211
9	H	0.083
10	H	0.083
11	H	0.102
12	H	0.102
13	H	0.102
14	H	0.102
15	H	0.102
16	H	0.102
17	H	0.102
18	H	0.102
19	H	0.102
20	H	0.102
21	H	0.102
22	H	0.102

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	-51.841	0.000	0.000
y	0.000	-51.841	0.000
z	0.000	0.000	-52.042

Traceless
	x	y	z
x	0.100	0.000	0.000
y	0.000	0.100	0.000
z	0.000	0.000	-0.201

Polar
3z²-r²	-0.401
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	11.689	0.000	0.000
y	0.000	11.689	0.000
z	0.000	0.000	11.663

<r²> (average value of r²) Å²

<r²>	239.189
(<r²>)^1/2	15.466

Conformer 2 (D3)

Jump to S1C1

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-313.010407
Energy at 298.15K	-313.027630
HF Energy	-313.010407
Nuclear repulsion energy	406.551960

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2987	2964	0.00
2	A₁	2979	2956	0.00
3	A₁	2954	2931	0.00
4	A₁	1527	1516	0.00
5	A₁	1331	1321	0.00
6	A₁	1249	1240	0.00
7	A₁	1009	1001	0.00
8	A₁	931	924	0.00
9	A₁	767	761	0.00
10	A₁	627	623	0.00
11	A₁	83	82	0.00
12	A₂	3002	2979	0.78
13	A₂	2972	2950	227.15
14	A₂	2947	2924	14.41
15	A₂	1508	1497	0.85
16	A₂	1364	1354	2.00
17	A₂	1131	1122	0.00
18	A₂	981	973	0.64
19	A₂	800	794	0.00
20	A₂	772	766	0.41
21	E	3011	2989	121.53
21	E	3011	2989	121.47
22	E	2984	2961	1.34
22	E	2984	2961	1.34
23	E	2964	2941	98.11
23	E	2964	2941	98.07
24	E	2950	2928	0.25
24	E	2950	2928	0.25
25	E	1508	1496	5.81
25	E	1508	1496	5.82
26	E	1495	1484	0.01
26	E	1495	1484	0.01
27	E	1377	1366	0.61
27	E	1377	1366	0.61
28	E	1346	1336	0.00
28	E	1346	1336	0.00
29	E	1316	1306	0.01
29	E	1316	1306	0.01
30	E	1270	1260	3.27
30	E	1270	1260	3.27
31	E	1242	1233	0.01
31	E	1242	1233	0.01
32	E	1165	1156	0.09
32	E	1165	1156	0.09
33	E	1112	1104	0.01
33	E	1112	1104	0.01
34	E	1022	1014	0.03
34	E	1022	1014	0.03
35	E	943	936	0.00
35	E	943	936	0.00
36	E	853	846	2.33
36	E	853	846	2.33
37	E	817	811	0.30
37	E	817	811	0.30
38	E	505	501	0.00
38	E	505	501	0.00
39	E	371	368	0.02
39	E	371	368	0.02
40	E	277	275	0.00
40	E	277	275	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44486.2 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 44148.1 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 BLYP/6-31G

A	B	C
0.07893	0.07610	0.07610

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

Geometric Data calculated at BLYP/6-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.302
C2	0.000	0.000	-1.302
C3	-0.103	1.447	0.773
C4	1.305	-0.634	0.773
C5	-1.201	-0.813	0.773
C6	0.103	1.447	-0.773
C7	-1.305	-0.634	-0.773
C8	1.201	-0.813	-0.773
H9	0.000	0.000	2.415
H10	0.000	0.000	-2.415
H11	0.741	2.050	1.182
H12	-1.044	1.949	1.212
H13	1.405	-1.667	1.182
H14	2.210	-0.070	1.212
H15	-2.146	-0.383	1.182
H16	-1.166	-1.879	1.212
H17	-0.741	2.050	-1.182
H18	1.044	1.949	-1.212
H19	-1.405	-1.667	-1.182
H20	-2.210	-0.070	-1.212
H21	2.146	-0.383	-1.182
H22	1.166	-1.879	-1.212

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		2.6032	1.5437	1.5437	1.5437	2.5316	2.5316	2.5316	1.1139	3.7171	2.1835	2.2129	2.1835	2.2129	2.1835	2.2129	3.3052	3.3473	3.3052	3.3473	3.3052	3.3473
C2	2.6032		2.5316	2.5316	2.5316	1.5437	1.5437	1.5437	3.7171	1.1139	3.3052	3.3473	3.3052	3.3473	3.3052	3.3473	2.1835	2.2129	2.1835	2.2129	2.1835	2.2129
C3	1.5437	2.5316		2.5123	2.5123	1.5604	2.8572	3.0333	2.1910	3.5032	1.1159	1.1529	3.4842	2.8009	2.7730	3.5184	2.1439	2.3471	3.9007	3.2678	3.4980	4.0755
C4	1.5437	2.5316	2.5123		2.5123	2.8572	3.0333	1.5604	2.1910	3.5032	2.7730	3.5184	1.1159	1.1529	3.4842	2.8009	3.9007	3.2678	3.4980	4.0755	2.1439	2.3471
C5	1.5437	2.5316	2.5123	2.5123		3.0333	1.5604	2.8572	2.1910	3.5032	3.4842	2.8009	2.7730	3.5184	1.1159	1.1529	3.4980	4.0755	2.1439	2.3471	3.9007	3.2678
C6	2.5316	1.5437	1.5604	2.8572	3.0333		2.5123	2.5123	3.5032	2.1910	2.1439	2.3471	3.9007	3.2678	3.4980	4.0755	1.1159	1.1529	3.4842	2.8009	2.7730	3.5184
C7	2.5316	1.5437	2.8572	3.0333	1.5604	2.5123		2.5123	3.5032	2.1910	3.9007	3.2678	3.4980	4.0755	2.1439	2.3471	2.7730	3.5184	1.1159	1.1529	3.4842	2.8009
C8	2.5316	1.5437	3.0333	1.5604	2.8572	2.5123	2.5123		3.5032	2.1910	3.4980	4.0755	2.1439	2.3471	3.9007	3.2678	3.4842	2.8009	2.7730	3.5184	1.1159	1.1529
H9	1.1139	3.7171	2.1910	2.1910	2.1910	3.5032	3.5032	3.5032		4.8310	2.5048	2.5176	2.5048	2.5176	2.5048	2.5176	4.2070	4.2479	4.2070	4.2479	4.2070	4.2479
H10	3.7171	1.1139	3.5032	3.5032	3.5032	2.1910	2.1910	2.1910	4.8310		4.2070	4.2479	4.2070	4.2479	4.2070	4.2479	2.5048	2.5176	2.5048	2.5176	2.5048	2.5176
H11	2.1835	3.3052	1.1159	2.7730	3.4842	2.1439	3.9007	3.4980	2.5048	4.2070		1.7884	3.7763	2.5798	3.7763	4.3676	2.7911	2.4153	4.9010	4.3518	3.6729	4.6206
H12	2.2129	3.3473	1.1529	3.5184	2.8009	2.3471	3.2678	4.0755	2.5176	4.2479	1.7884		4.3676	3.8296	2.5798	3.8296	2.4153	3.1987	4.3518	3.3628	4.6206	5.0405
H13	2.1835	3.3052	3.4842	1.1159	2.7730	3.9007	3.4980	2.1439	2.5048	4.2070	3.7763	4.3676		1.7884	3.7763	2.5798	4.9010	4.3518	3.6729	4.6206	2.7911	2.4153
H14	2.2129	3.3473	2.8009	1.1529	3.5184	3.2678	4.0755	2.3471	2.5176	4.2479	2.5798	3.8296	1.7884		4.3676	3.8296	4.3518	3.3628	4.6206	5.0405	2.4153	3.1987
H15	2.1835	3.3052	2.7730	3.4842	1.1159	3.4980	2.1439	3.9007	2.5048	4.2070	3.7763	2.5798	3.7763	4.3676		1.7884	3.6729	4.6206	2.7911	2.4153	4.9010	4.3518
H16	2.2129	3.3473	3.5184	2.8009	1.1529	4.0755	2.3471	3.2678	2.5176	4.2479	4.3676	3.8296	2.5798	3.8296	1.7884		4.6206	5.0405	2.4153	3.1987	4.3518	3.3628
H17	3.3052	2.1835	2.1439	3.9007	3.4980	1.1159	2.7730	3.4842	4.2070	2.5048	2.7911	2.4153	4.9010	4.3518	3.6729	4.6206		1.7884	3.7763	2.5798	3.7763	4.3676
H18	3.3473	2.2129	2.3471	3.2678	4.0755	1.1529	3.5184	2.8009	4.2479	2.5176	2.4153	3.1987	4.3518	3.3628	4.6206	5.0405	1.7884		4.3676	3.8296	2.5798	3.8296
H19	3.3052	2.1835	3.9007	3.4980	2.1439	3.4842	1.1159	2.7730	4.2070	2.5048	4.9010	4.3518	3.6729	4.6206	2.7911	2.4153	3.7763	4.3676		1.7884	3.7763	2.5798
H20	3.3473	2.2129	3.2678	4.0755	2.3471	2.8009	1.1529	3.5184	4.2479	2.5176	4.3518	3.3628	4.6206	5.0405	2.4153	3.1987	2.5798	3.8296	1.7884		4.3676	3.8296
H21	3.3052	2.1835	3.4980	2.1439	3.9007	2.7730	3.4842	1.1159	4.2070	2.5048	3.6729	4.6206	2.7911	2.4153	4.9010	4.3518	3.7763	2.5798	3.7763	4.3676		1.7884
H22	3.3473	2.2129	4.0755	2.3471	3.2678	3.5184	2.8009	1.1529	4.2479	2.5176	4.6206	5.0405	2.4153	3.1987	4.3518	3.3628	4.3676	3.8296	2.5798	3.8296	1.7884

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	109.287	C1	C3	H11	109.316
C1	C3	H12	109.444	C1	C4	C8	109.287
C1	C4	H13	109.316	C1	C4	H14	109.444
C1	C5	C7	109.287	C1	C5	H15	109.316
C1	C5	H17	69.995	C2	C6	C3	109.287
C2	C6	H17	109.316	C2	C6	H18	109.444
C2	C7	C5	109.287	C2	C7	H19	109.316
C2	C7	H20	109.444	C2	C8	C4	109.287
C2	C8	H21	109.316	C2	C8	H22	109.444
C3	C1	C4	108.925	C3	C1	C5	108.925
C3	C1	H9	110.012	C3	C6	H17	105.251
C3	C6	H18	119.011	C4	C1	C5	108.925
C4	C1	H9	110.012	C4	C8	H21	105.251
C4	C8	H22	119.011	C5	C1	H9	110.012
C5	C7	H19	105.251	C5	C7	H20	119.011
C6	C2	C7	108.925	C6	C2	C8	108.925
C6	C2	H10	110.012	C6	C3	H11	105.251
C6	C3	H12	119.011	C7	C2	C8	108.925
C7	C2	H10	110.012	C7	C5	H15	105.251
C7	C5	H16	119.011	C8	C2	H10	110.012
C8	C4	H13	105.251	C8	C4	H14	119.011
H11	C3	H12	104.036	H13	C4	H14	104.036
H15	C5	H16	104.036	H17	C6	H18	104.036
H19	C7	H20	104.036	H21	C8	H22	104.036

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.064
2	C	-0.064
3	C	-0.211
4	C	-0.211
5	C	-0.211
6	C	-0.211
7	C	-0.211
8	C	-0.211
9	H	0.083
10	H	0.083
11	H	0.102
12	H	0.102
13	H	0.102
14	H	0.102
15	H	0.102
16	H	0.102
17	H	0.102
18	H	0.102
19	H	0.102
20	H	0.102
21	H	0.102
22	H	0.102

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	-51.841	0.000	0.000
y	0.000	-51.841	0.000
z	0.000	0.000	-52.042

Traceless
	x	y	z
x	0.100	0.000	0.000
y	0.000	0.100	0.000
z	0.000	0.000	-0.201

Polar
3z²-r²	-0.401
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	11.689	0.000	0.000
y	0.000	11.689	0.000
z	0.000	0.000	11.663

<r²> (average value of r²) Å²

<r²>	239.187
(<r²>)^1/2	15.466

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

using model chemistry: BLYP/6-31G

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: BLYP/6-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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