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/3-21G

	hartrees
Energy at 0K	-311.391416
Energy at 298.15K	-311.408644
HF Energy	-311.391416
Nuclear repulsion energy	406.740678

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2996	2980	0.00
2	A₁	2989	2973	0.00
3	A₁	2966	2949	0.00
4	A₁	1542	1533	0.00
5	A₁	1328	1321	0.00
6	A₁	1268	1261	0.00
7	A₁	996	991	0.00
8	A₁	929	924	0.00
9	A₁	757	753	0.00
10	A₁	613	610	0.00
11	A₁	87	87	0.00
12	A₂	3014	2997	0.78
13	A₂	2983	2967	171.23
14	A₂	2959	2943	9.19
15	A₂	1520	1512	1.96
16	A₂	1366	1358	0.13
17	A₂	1160	1153	0.00
18	A₂	974	968	1.18
19	A₂	795	791	0.00
20	A₂	768	763	0.92
21	E	3022	3005	88.14
21	E	3022	3005	88.10
22	E	2994	2978	1.58
22	E	2994	2978	1.58
23	E	2976	2959	74.35
23	E	2976	2959	74.39
24	E	2963	2947	0.33
24	E	2963	2947	0.33
25	E	1522	1513	7.18
25	E	1522	1513	7.17
26	E	1507	1499	0.05
26	E	1507	1499	0.05
27	E	1381	1373	0.03
27	E	1381	1373	0.03
28	E	1351	1344	0.00
28	E	1351	1344	0.00
29	E	1324	1317	0.03
29	E	1324	1317	0.03
30	E	1284	1277	4.17
30	E	1284	1277	4.18
31	E	1248	1242	0.01
31	E	1248	1242	0.01
32	E	1170	1164	0.16
32	E	1170	1164	0.16
33	E	1108	1102	0.02
33	E	1108	1102	0.02
34	E	1016	1011	0.10
34	E	1016	1011	0.10
35	E	942	937	0.00
35	E	942	937	0.00
36	E	843	838	2.91
36	E	843	838	2.90
37	E	812	808	0.39
37	E	812	808	0.39
38	E	503	501	0.00
38	E	503	501	0.00
39	E	368	366	0.00
39	E	368	366	0.00
40	E	278	276	0.00
40	E	278	276	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44615.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 44370.0 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 BLYP/3-21G

A	B	C
0.07909	0.07612	0.07612

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

Geometric Data calculated at BLYP/3-21G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.315
C2	0.000	0.000	-1.315
C3	-0.026	1.469	0.790
C4	1.285	-0.712	0.790
C5	-1.259	-0.757	0.790
C6	0.026	1.469	-0.790
C7	-1.285	-0.712	-0.790
C8	1.259	-0.757	-0.790
H9	0.000	0.000	2.419
H10	0.000	0.000	-2.419
H11	0.834	2.023	1.204
H12	-0.946	1.966	1.145
H13	1.335	-1.734	1.204
H14	2.175	-0.164	1.145
H15	-2.169	-0.289	1.204
H16	-1.230	-1.802	1.145
H17	-0.834	2.023	-1.204
H18	0.946	1.966	-1.145
H19	-1.335	-1.734	-1.204
H20	-2.175	-0.164	-1.145
H21	2.169	-0.289	-1.204
H22	1.230	-1.802	-1.145

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		2.6295	1.5602	1.5602	1.5602	2.5666	2.5666	2.5666	1.1043	3.7338	2.1906	2.1882	2.1906	2.1882	2.1906	2.1882	3.3363	3.2877	3.3363	3.2877	3.3363	3.2877
C2	2.6295		2.5666	2.5666	2.5666	1.5602	1.5602	1.5602	3.7338	1.1043	3.3363	3.2877	3.3363	3.2877	3.3363	3.2877	2.1906	2.1882	2.1906	2.1882	2.1906	2.1882
C3	1.5602	2.5666		2.5447	2.5447	1.5803	2.9726	3.0170	2.1939	3.5292	1.1037	1.1040	3.5043	2.7639	2.8022	3.5034	2.2214	2.2213	3.9930	3.3209	3.4471	4.0024
C4	1.5602	2.5666	2.5447		2.5447	2.9726	3.0170	1.5803	2.1939	3.5292	2.8022	3.5034	1.1037	1.1040	3.5043	2.7639	3.9930	3.3209	3.4471	4.0024	2.2214	2.2213
C5	1.5602	2.5666	2.5447	2.5447		3.0170	1.5803	2.9726	2.1939	3.5292	3.5043	2.7639	2.8022	3.5034	1.1037	1.1040	3.4471	4.0024	2.2214	2.2213	3.9930	3.3209
C6	2.5666	1.5602	1.5803	2.9726	3.0170		2.5447	2.5447	3.5292	2.1939	2.2214	2.2213	3.9930	3.3209	3.4471	4.0024	1.1037	1.1040	3.5043	2.7639	2.8022	3.5034
C7	2.5666	1.5602	2.9726	3.0170	1.5803	2.5447		2.5447	3.5292	2.1939	3.9930	3.3209	3.4471	4.0024	2.2214	2.2213	2.8022	3.5034	1.1037	1.1040	3.5043	2.7639
C8	2.5666	1.5602	3.0170	1.5803	2.9726	2.5447	2.5447		3.5292	2.1939	3.4471	4.0024	2.2214	2.2213	3.9930	3.3209	3.5043	2.7639	2.8022	3.5034	1.1037	1.1040
H9	1.1043	3.7338	2.1939	2.1939	2.1939	3.5292	3.5292	3.5292		4.8382	2.5026	2.5264	2.5026	2.5264	2.5026	2.5264	4.2325	4.1787	4.2325	4.1787	4.2325	4.1787
H10	3.7338	1.1043	3.5292	3.5292	3.5292	2.1939	2.1939	2.1939	4.8382		4.2325	4.1787	4.2325	4.1787	4.2325	4.1787	2.5026	2.5264	2.5026	2.5264	2.5026	2.5264
H11	2.1906	3.3363	1.1037	2.8022	3.5043	2.2214	3.9930	3.4471	2.5026	4.2325		1.7817	3.7894	2.5659	3.7894	4.3463	2.9295	2.3523	4.9610	4.3995	3.5949	4.5057
H12	2.1882	3.2877	1.1040	3.5034	2.7639	2.2213	3.3209	4.0024	2.5264	4.1787	1.7817		4.3463	3.7786	2.5659	3.7786	2.3523	2.9699	4.3995	3.3603	4.5057	4.9166
H13	2.1906	3.3363	3.5043	1.1037	2.8022	3.9930	3.4471	2.2214	2.5026	4.2325	3.7894	4.3463		1.7817	3.7894	2.5659	4.9610	4.3995	3.5949	4.5057	2.9295	2.3523
H14	2.1882	3.2877	2.7639	1.1040	3.5034	3.3209	4.0024	2.2213	2.5264	4.1787	2.5659	3.7786	1.7817		4.3463	3.7786	4.3995	3.3603	4.5057	4.9166	2.3523	2.9699
H15	2.1906	3.3363	2.8022	3.5043	1.1037	3.4471	2.2214	3.9930	2.5026	4.2325	3.7894	2.5659	3.7894	4.3463		1.7817	3.5949	4.5057	2.9295	2.3523	4.9610	4.3995
H16	2.1882	3.2877	3.5034	2.7639	1.1040	4.0024	2.2213	3.3209	2.5264	4.1787	4.3463	3.7786	2.5659	3.7786	1.7817		4.5057	4.9166	2.3523	2.9699	4.3995	3.3603
H17	3.3363	2.1906	2.2214	3.9930	3.4471	1.1037	2.8022	3.5043	4.2325	2.5026	2.9295	2.3523	4.9610	4.3995	3.5949	4.5057		1.7817	3.7894	2.5659	3.7894	4.3463
H18	3.2877	2.1882	2.2213	3.3209	4.0024	1.1040	3.5034	2.7639	4.1787	2.5264	2.3523	2.9699	4.3995	3.3603	4.5057	4.9166	1.7817		4.3463	3.7786	2.5659	3.7786
H19	3.3363	2.1906	3.9930	3.4471	2.2214	3.5043	1.1037	2.8022	4.2325	2.5026	4.9610	4.3995	3.5949	4.5057	2.9295	2.3523	3.7894	4.3463		1.7817	3.7894	2.5659
H20	3.2877	2.1882	3.3209	4.0024	2.2213	2.7639	1.1040	3.5034	4.1787	2.5264	4.3995	3.3603	4.5057	4.9166	2.3523	2.9699	2.5659	3.7786	1.7817		4.3463	3.7786
H21	3.3363	2.1906	3.4471	2.2214	3.9930	2.8022	3.5043	1.1037	4.2325	2.5026	3.5949	4.5057	2.9295	2.3523	4.9610	4.3995	3.7894	2.5659	3.7894	4.3463		1.7817
H22	3.2877	2.1882	4.0024	2.2213	3.3209	3.5034	2.7639	1.1040	4.1787	2.5264	4.5057	4.9166	2.3523	2.9699	4.3995	3.3603	4.3463	3.7786	2.5659	3.7786	1.7817

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	109.618	C1	C3	H11	109.444
C1	C3	H12	109.241	C1	C4	C8	109.618
C1	C4	H13	109.445	C1	C4	H14	109.241
C1	C5	C7	109.618	C1	C5	H15	109.444
C1	C5	H17	72.771	C2	C6	C3	109.618
C2	C6	H17	109.444	C2	C6	H18	109.241
C2	C7	C5	109.618	C2	C7	H19	109.445
C2	C7	H20	109.241	C2	C8	C4	109.618
C2	C8	H21	109.444	C2	C8	H22	109.241
C3	C1	C4	109.279	C3	C1	C5	109.278
C3	C1	H9	109.663	C3	C6	H17	110.453
C3	C6	H18	110.431	C4	C1	C5	109.278
C4	C1	H9	109.663	C4	C8	H21	110.453
C4	C8	H22	110.431	C5	C1	H9	109.663
C5	C7	H19	110.453	C5	C7	H20	110.431
C6	C2	C7	109.279	C6	C2	C8	109.278
C6	C2	H10	109.663	C6	C3	H11	110.453
C6	C3	H12	110.431	C7	C2	C8	109.278
C7	C2	H10	109.663	C7	C5	H15	110.453
C7	C5	H16	110.431	C8	C2	H10	109.663
C8	C4	H13	110.453	C8	C4	H14	110.431
H11	C3	H12	107.617	H13	C4	H14	107.617
H15	C5	H16	107.617	H17	C6	H18	107.617
H19	C7	H20	107.617	H21	C8	H22	107.617

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.217
2	C	-0.217
3	C	-0.317
4	C	-0.317
5	C	-0.317
6	C	-0.317
7	C	-0.317
8	C	-0.317
9	H	0.161
10	H	0.161
11	H	0.168
12	H	0.168
13	H	0.168
14	H	0.168
15	H	0.168
16	H	0.168
17	H	0.168
18	H	0.168
19	H	0.168
20	H	0.168
21	H	0.168
22	H	0.168

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	-51.736	0.000	0.000
y	0.000	-51.736	0.000
z	0.000	0.000	-51.825

Traceless
	x	y	z
x	0.044	0.000	0.000
y	0.000	0.044	0.000
z	0.000	0.000	-0.088

Polar
3z²-r²	-0.177
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	11.134	0.000	0.000
y	0.000	11.134	0.000
z	0.000	0.000	11.166

<r²> (average value of r²) Å²

<r²>	238.778
(<r²>)^1/2	15.452

Conformer 2 (D3)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-311.391416
Energy at 298.15K	-311.408644
HF Energy	-311.391416
Nuclear repulsion energy	406.741095

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2996	2980	0.00
2	A₁	2989	2973	0.00
3	A₁	2966	2949	0.00
4	A₁	1542	1533	0.00
5	A₁	1328	1321	0.00
6	A₁	1268	1261	0.00
7	A₁	996	991	0.00
8	A₁	929	924	0.00
9	A₁	757	753	0.00
10	A₁	613	610	0.00
11	A₁	87	87	0.00
12	A₂	3014	2997	0.78
13	A₂	2983	2967	171.15
14	A₂	2959	2943	9.26
15	A₂	1520	1512	1.96
16	A₂	1366	1358	0.13
17	A₂	1160	1154	0.00
18	A₂	974	968	1.18
19	A₂	795	791	0.00
20	A₂	768	763	0.92
21	E	3022	3005	88.11
21	E	3022	3005	88.15
22	E	2994	2978	1.57
22	E	2994	2978	1.57
23	E	2976	2959	74.35
23	E	2976	2959	74.39
24	E	2963	2947	0.33
24	E	2963	2947	0.33
25	E	1522	1513	7.18
25	E	1522	1513	7.17
26	E	1507	1499	0.05
26	E	1507	1499	0.05
27	E	1381	1373	0.03
27	E	1381	1373	0.03
28	E	1351	1344	0.00
28	E	1351	1344	0.00
29	E	1324	1317	0.03
29	E	1324	1317	0.03
30	E	1284	1277	4.17
30	E	1284	1277	4.18
31	E	1248	1242	0.01
31	E	1248	1242	0.01
32	E	1170	1164	0.16
32	E	1170	1164	0.16
33	E	1108	1102	0.02
33	E	1108	1102	0.02
34	E	1016	1011	0.10
34	E	1016	1011	0.10
35	E	942	937	0.00
35	E	942	937	0.00
36	E	843	838	2.91
36	E	843	838	2.90
37	E	812	808	0.39
37	E	812	808	0.39
38	E	503	501	0.00
38	E	503	501	0.00
39	E	368	366	0.00
39	E	368	366	0.00
40	E	278	276	0.00
40	E	278	276	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44615.1 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 44369.8 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 BLYP/3-21G

A	B	C
0.07909	0.07612	0.07612

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

Geometric Data calculated at BLYP/3-21G

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	-0.105	1.445	0.774
C4	1.304	-0.632	0.774
C5	-1.199	-0.813	0.774
C6	0.105	1.445	-0.774
C7	-1.304	-0.632	-0.774
C8	1.199	-0.813	-0.774
H9	0.000	0.000	2.416
H10	0.000	0.000	-2.416
H11	0.741	2.046	1.184
H12	-1.046	1.946	1.210
H13	1.401	-1.665	1.184
H14	2.209	-0.067	1.210
H15	-2.142	-0.381	1.184
H16	-1.162	-1.879	1.210
H17	-0.741	2.046	-1.184
H18	1.046	1.946	-1.210
H19	-1.401	-1.665	-1.184
H20	-2.209	-0.067	-1.210
H21	2.142	-0.381	-1.184
H22	1.162	-1.879	-1.210

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		2.6044	1.5423	1.5423	1.5423	2.5315	2.5315	2.5315	1.1133	3.7178	2.1792	2.2114	2.1792	2.2114	2.1792	2.2114	3.3038	3.3459	3.3038	3.3459	3.3038	3.3459
C2	2.6044		2.5315	2.5315	2.5315	1.5423	1.5423	1.5423	3.7178	1.1133	3.3038	3.3459	3.3038	3.3459	3.3038	3.3459	2.1792	2.2114	2.1792	2.2114	2.1792	2.2114
C3	1.5423	2.5315		2.5096	2.5096	1.5614	2.8542	3.0322	2.1898	3.5029	1.1155	1.1527	3.4795	2.7977	2.7669	3.5158	2.1442	2.3479	3.8967	3.2632	3.4952	4.0734
C4	1.5423	2.5315	2.5096		2.5096	2.8542	3.0322	1.5614	2.1898	3.5029	2.7669	3.5158	1.1155	1.1527	3.4795	2.7977	3.8967	3.2632	3.4952	4.0734	2.1442	2.3479
C5	1.5423	2.5315	2.5096	2.5096		3.0322	1.5614	2.8542	2.1898	3.5029	3.4795	2.7977	2.7669	3.5158	1.1155	1.1527	3.4952	4.0734	2.1442	2.3479	3.8967	3.2632
C6	2.5315	1.5423	1.5614	2.8542	3.0322		2.5096	2.5096	3.5029	2.1898	2.1442	2.3479	3.8967	3.2632	3.4952	4.0734	1.1155	1.1527	3.4795	2.7977	2.7669	3.5158
C7	2.5315	1.5423	2.8542	3.0322	1.5614	2.5096		2.5096	3.5029	2.1898	3.8967	3.2632	3.4952	4.0734	2.1442	2.3479	2.7669	3.5158	1.1155	1.1527	3.4795	2.7977
C8	2.5315	1.5423	3.0322	1.5614	2.8542	2.5096	2.5096		3.5029	2.1898	3.4952	4.0734	2.1442	2.3479	3.8967	3.2632	3.4795	2.7977	2.7669	3.5158	1.1155	1.1527
H9	1.1133	3.7178	2.1898	2.1898	2.1898	3.5029	3.5029	3.5029		4.8311	2.5004	2.5168	2.5004	2.5168	2.5004	2.5168	4.2060	4.2461	4.2060	4.2461	4.2060	4.2461
H10	3.7178	1.1133	3.5029	3.5029	3.5029	2.1898	2.1898	2.1898	4.8311		4.2060	4.2461	4.2060	4.2461	4.2060	4.2461	2.5004	2.5168	2.5004	2.5168	2.5004	2.5168
H11	2.1792	3.3038	1.1155	2.7669	3.4795	2.1442	3.8967	3.4952	2.5004	4.2060		1.7905	3.7689	2.5725	3.7689	4.3623	2.7933	2.4158	4.8953	4.3469	3.6689	4.6170
H12	2.2114	3.3459	1.1527	3.5158	2.7977	2.3479	3.2632	4.0734	2.5168	4.2461	1.7905		4.3623	3.8270	2.5725	3.8270	2.4158	3.2002	4.3469	3.3559	4.6170	5.0370
H13	2.1792	3.3038	3.4795	1.1155	2.7669	3.8967	3.4952	2.1442	2.5004	4.2060	3.7689	4.3623		1.7905	3.7689	2.5725	4.8953	4.3469	3.6689	4.6170	2.7933	2.4158
H14	2.2114	3.3459	2.7977	1.1527	3.5158	3.2632	4.0734	2.3479	2.5168	4.2461	2.5725	3.8270	1.7905		4.3623	3.8270	4.3469	3.3559	4.6170	5.0370	2.4158	3.2002
H15	2.1792	3.3038	2.7669	3.4795	1.1155	3.4952	2.1442	3.8967	2.5004	4.2060	3.7689	2.5725	3.7689	4.3623		1.7905	3.6689	4.6170	2.7933	2.4158	4.8953	4.3469
H16	2.2114	3.3459	3.5158	2.7977	1.1527	4.0734	2.3479	3.2632	2.5168	4.2461	4.3623	3.8270	2.5725	3.8270	1.7905		4.6170	5.0370	2.4158	3.2002	4.3469	3.3559
H17	3.3038	2.1792	2.1442	3.8967	3.4952	1.1155	2.7669	3.4795	4.2060	2.5004	2.7933	2.4158	4.8953	4.3469	3.6689	4.6170		1.7905	3.7689	2.5725	3.7689	4.3623
H18	3.3459	2.2114	2.3479	3.2632	4.0734	1.1527	3.5158	2.7977	4.2461	2.5168	2.4158	3.2002	4.3469	3.3559	4.6170	5.0370	1.7905		4.3623	3.8270	2.5725	3.8270
H19	3.3038	2.1792	3.8967	3.4952	2.1442	3.4795	1.1155	2.7669	4.2060	2.5004	4.8953	4.3469	3.6689	4.6170	2.7933	2.4158	3.7689	4.3623		1.7905	3.7689	2.5725
H20	3.3459	2.2114	3.2632	4.0734	2.3479	2.7977	1.1527	3.5158	4.2461	2.5168	4.3469	3.3559	4.6170	5.0370	2.4158	3.2002	2.5725	3.8270	1.7905		4.3623	3.8270
H21	3.3038	2.1792	3.4952	2.1442	3.8967	2.7669	3.4795	1.1155	4.2060	2.5004	3.6689	4.6170	2.7933	2.4158	4.8953	4.3469	3.7689	2.5725	3.7689	4.3623		1.7905
H22	3.3459	2.2114	4.0734	2.3479	3.2632	3.5158	2.7977	1.1527	4.2461	2.5168	4.6170	5.0370	2.4158	3.2002	4.3469	3.3559	4.3623	3.8270	2.5725	3.8270	1.7905

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	109.300	C1	C3	H11	109.099
C1	C3	H12	109.435	C1	C4	C8	109.300
C1	C4	H13	109.099	C1	C4	H14	109.435
C1	C5	C7	109.300	C1	C5	H15	109.099
C1	C5	H17	70.044	C2	C6	C3	109.300
C2	C6	H17	109.099	C2	C6	H18	109.435
C2	C7	C5	109.300	C2	C7	H19	109.099
C2	C7	H20	109.435	C2	C8	C4	109.300
C2	C8	H21	109.099	C2	C8	H22	109.435
C3	C1	C4	108.895	C3	C1	C5	108.895
C3	C1	H9	110.041	C3	C6	H17	105.237
C3	C6	H18	119.013	C4	C1	C5	108.895
C4	C1	H9	110.041	C4	C8	H21	105.237
C4	C8	H22	119.013	C5	C1	H9	110.041
C5	C7	H19	105.237	C5	C7	H20	119.013
C6	C2	C7	108.895	C6	C2	C8	108.895
C6	C2	H10	110.041	C6	C3	H11	105.237
C6	C3	H12	119.013	C7	C2	C8	108.895
C7	C2	H10	110.041	C7	C5	H15	105.237
C7	C5	H16	119.013	C8	C2	H10	110.041
C8	C4	H13	105.237	C8	C4	H14	119.013
H11	C3	H12	104.244	H13	C4	H14	104.244
H15	C5	H16	104.244	H17	C6	H18	104.244
H19	C7	H20	104.244	H21	C8	H22	104.244

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.217
2	C	-0.217
3	C	-0.317
4	C	-0.317
5	C	-0.317
6	C	-0.317
7	C	-0.317
8	C	-0.317
9	H	0.161
10	H	0.161
11	H	0.168
12	H	0.168
13	H	0.168
14	H	0.168
15	H	0.168
16	H	0.168
17	H	0.168
18	H	0.168
19	H	0.168
20	H	0.168
21	H	0.168
22	H	0.168

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	-51.736	0.000	0.000
y	0.000	-51.736	0.000
z	0.000	0.000	-51.825

Traceless
	x	y	z
x	0.044	0.000	0.000
y	0.000	0.044	0.000
z	0.000	0.000	-0.089

Polar
3z²-r²	-0.177
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	11.134	0.000	0.000
y	0.000	11.134	0.000
z	0.000	0.000	11.166

<r²> (average value of r²) Å²

<r²>	238.778
(<r²>)^1/2	15.452

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

using model chemistry: BLYP/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: BLYP/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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