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 HF/Def2TZVPP

	hartrees
Energy at 0K	-311.211248
Energy at 298.15K	-311.229007
HF Energy	-311.211248
Nuclear repulsion energy	414.187179

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	2896	0.00
2	A₁	3172	2875	0.00
3	A₁	3161	2865	0.00
4	A₁	1651	1497	0.00
5	A₁	1489	1350	0.00
6	A₁	1368	1240	0.00
7	A₁	1097	994	0.00
8	A₁	1004	910	0.00
9	A₁	836	758	0.00
10	A₁	679	616	0.00
11	A₁	37	33	0.00
12	A₂	3199	2900	12.02
13	A₂	3179	2882	247.76
14	A₂	3150	2855	16.45
15	A₂	1622	1470	2.21
16	A₂	1501	1360	0.21
17	A₂	1220	1106	0.00
18	A₂	1075	975	1.30
19	A₂	851	771	0.08
20	A₂	845	765	0.45
21	E	3209	2909	149.80
21	E	3209	2909	149.80
22	E	3180	2883	28.28
22	E	3180	2883	28.28
23	E	3169	2872	80.62
23	E	3169	2872	80.62
24	E	3153	2858	2.21
24	E	3153	2858	2.21
25	E	1630	1477	6.36
25	E	1630	1477	6.36
26	E	1607	1456	0.02
26	E	1607	1456	0.02
27	E	1507	1366	0.00
27	E	1507	1366	0.00
28	E	1477	1339	0.01
28	E	1477	1339	0.01
29	E	1458	1322	0.01
29	E	1458	1322	0.01
30	E	1417	1284	3.01
30	E	1417	1284	3.01
31	E	1367	1239	0.17
31	E	1367	1239	0.17
32	E	1254	1136	0.01
32	E	1254	1136	0.01
33	E	1212	1099	0.04
33	E	1212	1099	0.04
34	E	1144	1037	0.02
34	E	1144	1037	0.02
35	E	1031	934	0.01
35	E	1031	934	0.01
36	E	931	844	1.58
36	E	931	844	1.58
37	E	887	804	0.40
37	E	887	804	0.40
38	E	545	494	0.00
38	E	545	494	0.00
39	E	400	363	0.03
39	E	400	363	0.03
40	E	293	266	0.00
40	E	293	266	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48036.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 43540.1 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 HF/Def2TZVPP

A	B	C
0.08193	0.07899	0.07899

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.288
C2	0.000	0.000	-1.288
C3	-0.107	1.432	0.765
C4	1.294	-0.624	0.765
C5	-1.187	-0.808	0.765
C6	0.107	1.432	-0.765
C7	-1.294	-0.624	-0.765
C8	1.187	-0.808	-0.765
H9	0.000	0.000	2.393
H10	0.000	0.000	-2.393
H11	0.731	2.031	1.167
H12	-1.042	1.931	1.204
H13	1.393	-1.649	1.167
H14	2.193	-0.063	1.204
H15	-2.124	-0.382	1.167
H16	-1.151	-1.867	1.204
H17	-0.731	2.031	-1.167
H18	1.042	1.931	-1.204
H19	-1.393	-1.649	-1.167
H20	-2.193	-0.063	-1.204
H21	2.124	-0.382	-1.167
H22	1.151	-1.867	-1.204

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		2.5764	1.5282	1.5282	1.5282	2.5059	2.5059	2.5059	1.1044	3.6807	2.1619	2.1954	2.1619	2.1954	2.1619	2.1954	3.2694	3.3199	3.2694	3.3199	3.2694	3.3199
C2	2.5764		2.5059	2.5059	2.5059	1.5282	1.5282	1.5282	3.6807	1.1044	3.2694	3.3199	3.2694	3.3199	3.2694	3.3199	2.1619	2.1954	2.1619	2.1954	2.1619	2.1954
C3	1.5282	2.5059		2.4872	2.4872	1.5458	2.8244	3.0062	2.1701	3.4692	1.1056	1.1466	3.4499	2.7778	2.7430	3.4885	2.1176	2.3335	3.8576	3.2349	3.4650	4.0431
C4	1.5282	2.5059	2.4872		2.4872	2.8244	3.0062	1.5458	2.1701	3.4692	2.7430	3.4885	1.1056	1.1466	3.4499	2.7778	3.8576	3.2349	3.4650	4.0431	2.1176	2.3335
C5	1.5282	2.5059	2.4872	2.4872		3.0062	1.5458	2.8244	2.1701	3.4692	3.4499	2.7778	2.7430	3.4885	1.1056	1.1466	3.4650	4.0431	2.1176	2.3335	3.8576	3.2349
C6	2.5059	1.5282	1.5458	2.8244	3.0062		2.4872	2.4872	3.4692	2.1701	2.1176	2.3335	3.8576	3.2349	3.4650	4.0431	1.1056	1.1466	3.4499	2.7778	2.7430	3.4885
C7	2.5059	1.5282	2.8244	3.0062	1.5458	2.4872		2.4872	3.4692	2.1701	3.8576	3.2349	3.4650	4.0431	2.1176	2.3335	2.7430	3.4885	1.1056	1.1466	3.4499	2.7778
C8	2.5059	1.5282	3.0062	1.5458	2.8244	2.4872	2.4872		3.4692	2.1701	3.4650	4.0431	2.1176	2.3335	3.8576	3.2349	3.4499	2.7778	2.7430	3.4885	1.1056	1.1466
H9	1.1044	3.6807	2.1701	2.1701	2.1701	3.4692	3.4692	3.4692		4.7851	2.4820	2.4952	2.4820	2.4952	2.4820	2.4952	4.1632	4.2125	4.1632	4.2125	4.1632	4.2125
H10	3.6807	1.1044	3.4692	3.4692	3.4692	2.1701	2.1701	2.1701	4.7851		4.1632	4.2125	4.1632	4.2125	4.1632	4.2125	2.4820	2.4952	2.4820	2.4952	2.4820	2.4952
H11	2.1619	3.2694	1.1056	2.7430	3.4499	2.1176	3.8576	3.4650	2.4820	4.1632		1.7760	3.7387	2.5541	3.7387	4.3292	2.7548	2.3934	4.8480	4.3077	3.6354	4.5821
H12	2.1954	3.3199	1.1466	3.4885	2.7778	2.3335	3.2349	4.0431	2.4952	4.2125	1.7760		4.3292	3.7997	2.5541	3.7997	2.3934	3.1837	4.3077	3.3310	4.5821	5.0030
H13	2.1619	3.2694	3.4499	1.1056	2.7430	3.8576	3.4650	2.1176	2.4820	4.1632	3.7387	4.3292		1.7760	3.7387	2.5541	4.8480	4.3077	3.6354	4.5821	2.7548	2.3934
H14	2.1954	3.3199	2.7778	1.1466	3.4885	3.2349	4.0431	2.3335	2.4952	4.2125	2.5541	3.7997	1.7760		4.3292	3.7997	4.3077	3.3310	4.5821	5.0030	2.3934	3.1837
H15	2.1619	3.2694	2.7430	3.4499	1.1056	3.4650	2.1176	3.8576	2.4820	4.1632	3.7387	2.5541	3.7387	4.3292		1.7760	3.6354	4.5821	2.7548	2.3934	4.8480	4.3077
H16	2.1954	3.3199	3.4885	2.7778	1.1466	4.0431	2.3335	3.2349	2.4952	4.2125	4.3292	3.7997	2.5541	3.7997	1.7760		4.5821	5.0030	2.3934	3.1837	4.3077	3.3310
H17	3.2694	2.1619	2.1176	3.8576	3.4650	1.1056	2.7430	3.4499	4.1632	2.4820	2.7548	2.3934	4.8480	4.3077	3.6354	4.5821		1.7760	3.7387	2.5541	3.7387	4.3292
H18	3.3199	2.1954	2.3335	3.2349	4.0431	1.1466	3.4885	2.7778	4.2125	2.4952	2.3934	3.1837	4.3077	3.3310	4.5821	5.0030	1.7760		4.3292	3.7997	2.5541	3.7997
H19	3.2694	2.1619	3.8576	3.4650	2.1176	3.4499	1.1056	2.7430	4.1632	2.4820	4.8480	4.3077	3.6354	4.5821	2.7548	2.3934	3.7387	4.3292		1.7760	3.7387	2.5541
H20	3.3199	2.1954	3.2349	4.0431	2.3335	2.7778	1.1466	3.4885	4.2125	2.4952	4.3077	3.3310	4.5821	5.0030	2.3934	3.1837	2.5541	3.7997	1.7760		4.3292	3.7997
H21	3.2694	2.1619	3.4650	2.1176	3.8576	2.7430	3.4499	1.1056	4.1632	2.4820	3.6354	4.5821	2.7548	2.3934	4.8480	4.3077	3.7387	2.5541	3.7387	4.3292		1.7760
H22	3.3199	2.1954	4.0431	2.3335	3.2349	3.4885	2.7778	1.1466	4.2125	2.4952	4.5821	5.0030	2.3934	3.1837	4.3077	3.3310	4.3292	3.7997	2.5541	3.7997	1.7760

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	109.215	C1	C3	H11	109.290
C1	C3	H12	109.497	C1	C4	C8	109.215
C1	C4	H13	109.290	C1	C4	H14	109.497
C1	C5	C7	109.215	C1	C5	H15	109.290
C1	C5	H17	69.826	C2	C6	C3	109.215
C2	C6	H17	109.290	C2	C6	H18	109.497
C2	C7	C5	109.215	C2	C7	H19	109.290
C2	C7	H20	109.497	C2	C8	C4	109.215
C2	C8	H21	109.290	C2	C8	H22	109.497
C3	C1	C4	108.935	C3	C1	C5	108.935
C3	C1	H9	110.002	C3	C6	H17	104.792
C3	C6	H18	119.416	C4	C1	C5	108.935
C4	C1	H9	110.002	C4	C8	H21	104.792
C4	C8	H22	119.416	C5	C1	H9	110.002
C5	C7	H19	104.792	C5	C7	H20	119.416
C6	C2	C7	108.935	C6	C2	C8	108.935
C6	C2	H10	110.002	C6	C3	H11	104.792
C6	C3	H12	119.416	C7	C2	C8	108.935
C7	C2	H10	110.002	C7	C5	H15	104.792
C7	C5	H16	119.416	C8	C2	H10	110.002
C8	C4	H13	104.792	C8	C4	H14	119.416
H11	C3	H12	104.091	H13	C4	H14	104.091
H15	C5	H16	104.091	H17	C6	H18	104.091
H19	C7	H20	104.091	H21	C8	H22	104.091

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.277
2	C	0.277
3	C	-0.224
4	C	-0.224
5	C	-0.224
6	C	-0.224
7	C	-0.224
8	C	-0.224
9	H	0.056
10	H	0.056
11	H	0.056
12	H	0.057
13	H	0.056
14	H	0.057
15	H	0.056
16	H	0.057
17	H	0.056
18	H	0.057
19	H	0.056
20	H	0.057
21	H	0.056
22	H	0.057

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	-52.151	0.000	0.000
y	0.000	-52.151	0.000
z	0.000	0.000	-52.401

Traceless
	x	y	z
x	0.125	0.000	0.000
y	0.000	0.125	0.000
z	0.000	0.000	-0.250

Polar
3z²-r²	-0.499
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	12.067	0.000	0.000
y	0.000	12.067	0.000
z	0.000	0.000	12.238

<r²> (average value of r²) Å²

<r²>	231.819
(<r²>)^1/2	15.226

Conformer 2 (D3)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-311.211249
Energy at 298.15K	-311.229016
HF Energy	-311.211249
Nuclear repulsion energy	414.174244

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3194	2895	0.00
2	A₁	3171	2875	0.00
3	A₁	3160	2864	0.00
4	A₁	1651	1497	0.00
5	A₁	1489	1350	0.00
6	A₁	1368	1240	0.00
7	A₁	1097	994	0.00
8	A₁	1005	911	0.00
9	A₁	836	758	0.00
10	A₁	679	616	0.00
11	A₁	39	35	0.00
12	A₂	3198	2899	9.27
13	A₂	3179	2881	250.80
14	A₂	3149	2855	16.35
15	A₂	1622	1470	2.21
16	A₂	1501	1360	0.22
17	A₂	1221	1107	0.00
18	A₂	1075	974	1.31
19	A₂	852	772	0.07
20	A₂	845	766	0.46
21	E	3208	2908	150.42
21	E	3208	2908	150.42
22	E	3179	2881	22.99
22	E	3179	2881	22.99
23	E	3169	2872	85.83
23	E	3169	2872	85.83
24	E	3152	2857	1.64
24	E	3152	2857	1.64
25	E	1630	1477	6.36
25	E	1630	1477	6.36
26	E	1607	1456	0.02
26	E	1607	1456	0.02
27	E	1508	1366	0.00
27	E	1508	1366	0.00
28	E	1477	1339	0.01
28	E	1477	1339	0.01
29	E	1458	1322	0.01
29	E	1458	1322	0.01
30	E	1417	1284	3.02
30	E	1417	1284	3.02
31	E	1367	1239	0.16
31	E	1367	1239	0.16
32	E	1254	1137	0.01
32	E	1254	1137	0.01
33	E	1212	1099	0.04
33	E	1212	1099	0.04
34	E	1145	1037	0.02
34	E	1145	1037	0.02
35	E	1031	934	0.01
35	E	1031	934	0.01
36	E	931	844	1.59
36	E	931	844	1.59
37	E	888	805	0.39
37	E	888	805	0.39
38	E	545	494	0.00
38	E	545	494	0.00
39	E	400	363	0.03
39	E	400	363	0.03
40	E	294	266	0.00
40	E	294	266	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48035.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 43539.3 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 HF/Def2TZVPP

A	B	C
0.08194	0.07898	0.07898

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.290
C2	0.000	0.000	-1.290
C3	-0.045	1.441	0.771
C4	1.271	-0.681	0.771
C5	-1.225	-0.760	0.771
C6	0.045	1.441	-0.771
C7	-1.271	-0.681	-0.771
C8	1.225	-0.760	-0.771
H9	0.000	0.000	2.374
H10	0.000	0.000	-2.374
H11	0.771	2.012	1.204
H12	-0.956	1.924	1.106
H13	1.357	-1.674	1.204
H14	2.144	-0.134	1.106
H15	-2.128	-0.339	1.204
H16	-1.188	-1.790	1.106
H17	-0.771	2.012	-1.204
H18	0.956	1.924	-1.106
H19	-1.357	-1.674	-1.204
H20	-2.144	-0.134	-1.106
H21	2.128	-0.339	-1.204
H22	1.188	-1.790	-1.106

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		2.5797	1.5324	1.5324	1.5324	2.5149	2.5149	2.5149	1.0842	3.6639	2.1567	2.1561	2.1567	2.1561	2.1567	2.1561	3.2962	3.2176	3.2962	3.2176	3.2962	3.2176
C2	2.5797		2.5149	2.5149	2.5149	1.5324	1.5324	1.5324	3.6639	1.0842	3.2962	3.2176	3.2962	3.2176	3.2962	3.2176	2.1567	2.1561	2.1567	2.1561	2.1567	2.1561
C3	1.5324	2.5149		2.4972	2.4972	1.5441	2.8950	2.9723	2.1562	3.4595	1.0866	1.0838	3.4436	2.7177	2.7737	3.4433	2.1802	2.1811	3.9146	3.2256	3.4341	3.9346
C4	1.5324	2.5149	2.4972		2.4972	2.8950	2.9723	1.5441	2.1562	3.4595	2.7737	3.4433	1.0866	1.0838	3.4436	2.7177	3.9146	3.2256	3.4341	3.9346	2.1802	2.1811
C5	1.5324	2.5149	2.4972	2.4972		2.9723	1.5441	2.8950	2.1562	3.4595	3.4436	2.7177	2.7737	3.4433	1.0866	1.0838	3.4341	3.9346	2.1802	2.1811	3.9146	3.2256
C6	2.5149	1.5324	1.5441	2.8950	2.9723		2.4972	2.4972	3.4595	2.1562	2.1802	2.1811	3.9146	3.2256	3.4341	3.9346	1.0866	1.0838	3.4436	2.7177	2.7737	3.4433
C7	2.5149	1.5324	2.8950	2.9723	1.5441	2.4972		2.4972	3.4595	2.1562	3.9146	3.2256	3.4341	3.9346	2.1802	2.1811	2.7737	3.4433	1.0866	1.0838	3.4436	2.7177
C8	2.5149	1.5324	2.9723	1.5441	2.8950	2.4972	2.4972		3.4595	2.1562	3.4341	3.9346	2.1802	2.1811	3.9146	3.2256	3.4436	2.7177	2.7737	3.4433	1.0866	1.0838
H9	1.0842	3.6639	2.1562	2.1562	2.1562	3.4595	3.4595	3.4595		4.7481	2.4520	2.4947	2.4520	2.4947	2.4520	2.4947	4.1772	4.0894	4.1772	4.0894	4.1772	4.0894
H10	3.6639	1.0842	3.4595	3.4595	3.4595	2.1562	2.1562	2.1562	4.7481		4.1772	4.0894	4.1772	4.0894	4.1772	4.0894	2.4520	2.4947	2.4520	2.4947	2.4520	2.4947
H11	2.1567	3.2962	1.0866	2.7737	3.4436	2.1802	3.9146	3.4341	2.4520	4.1772		1.7321	3.7326	2.5498	3.7326	4.2783	2.8597	2.3191	4.8907	4.2939	3.6293	4.4686
H12	2.1561	3.2176	1.0838	3.4433	2.7177	2.1811	3.2256	3.9346	2.4947	4.0894	1.7321		4.2783	3.7208	2.5498	3.7208	2.3191	2.9236	4.2939	3.2455	4.4686	4.8246
H13	2.1567	3.2962	3.4436	1.0866	2.7737	3.9146	3.4341	2.1802	2.4520	4.1772	3.7326	4.2783		1.7321	3.7326	2.5498	4.8907	4.2939	3.6293	4.4686	2.8597	2.3191
H14	2.1561	3.2176	2.7177	1.0838	3.4433	3.2256	3.9346	2.1811	2.4947	4.0894	2.5498	3.7208	1.7321		4.2783	3.7208	4.2939	3.2455	4.4686	4.8246	2.3191	2.9236
H15	2.1567	3.2962	2.7737	3.4436	1.0866	3.4341	2.1802	3.9146	2.4520	4.1772	3.7326	2.5498	3.7326	4.2783		1.7321	3.6293	4.4686	2.8597	2.3191	4.8907	4.2939
H16	2.1561	3.2176	3.4433	2.7177	1.0838	3.9346	2.1811	3.2256	2.4947	4.0894	4.2783	3.7208	2.5498	3.7208	1.7321		4.4686	4.8246	2.3191	2.9236	4.2939	3.2455
H17	3.2962	2.1567	2.1802	3.9146	3.4341	1.0866	2.7737	3.4436	4.1772	2.4520	2.8597	2.3191	4.8907	4.2939	3.6293	4.4686		1.7321	3.7326	2.5498	3.7326	4.2783
H18	3.2176	2.1561	2.1811	3.2256	3.9346	1.0838	3.4433	2.7177	4.0894	2.4947	2.3191	2.9236	4.2939	3.2455	4.4686	4.8246	1.7321		4.2783	3.7208	2.5498	3.7208
H19	3.2962	2.1567	3.9146	3.4341	2.1802	3.4436	1.0866	2.7737	4.1772	2.4520	4.8907	4.2939	3.6293	4.4686	2.8597	2.3191	3.7326	4.2783		1.7321	3.7326	2.5498
H20	3.2176	2.1561	3.2256	3.9346	2.1811	2.7177	1.0838	3.4433	4.0894	2.4947	4.2939	3.2455	4.4686	4.8246	2.3191	2.9236	2.5498	3.7208	1.7321		4.2783	3.7208
H21	3.2962	2.1567	3.4341	2.1802	3.9146	2.7737	3.4436	1.0866	4.1772	2.4520	3.6293	4.4686	2.8597	2.3191	4.8907	4.2939	3.7326	2.5498	3.7326	4.2783		1.7321
H22	3.2176	2.1561	3.9346	2.1811	3.2256	3.4433	2.7177	1.0838	4.0894	2.4947	4.4686	4.8246	2.3191	2.9236	4.2939	3.2455	4.2783	3.7208	2.5498	3.7208	1.7321

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	109.660	C1	C3	H11	109.698
C1	C3	H12	109.814	C1	C4	C8	109.660
C1	C4	H13	109.698	C1	C4	H14	109.814
C1	C5	C7	109.660	C1	C5	H15	109.698
C1	C5	H17	71.862	C2	C6	C3	109.660
C2	C6	H17	109.698	C2	C6	H18	109.814
C2	C7	C5	109.660	C2	C7	H19	109.698
C2	C7	H20	109.814	C2	C8	C4	109.660
C2	C8	H21	109.698	C2	C8	H22	109.814
C3	C1	C4	109.138	C3	C1	C5	109.138
C3	C1	H9	109.802	C3	C6	H17	110.738
C3	C6	H18	110.976	C4	C1	C5	109.138
C4	C1	H9	109.802	C4	C8	H21	110.738
C4	C8	H22	110.976	C5	C1	H9	109.802
C5	C7	H19	110.738	C5	C7	H20	110.976
C6	C2	C7	109.138	C6	C2	C8	109.138
C6	C2	H10	109.802	C6	C3	H11	110.738
C6	C3	H12	110.976	C7	C2	C8	109.138
C7	C2	H10	109.802	C7	C5	H15	110.738
C7	C5	H16	110.976	C8	C2	H10	109.802
C8	C4	H13	110.738	C8	C4	H14	110.976
H11	C3	H12	105.892	H13	C4	H14	105.892
H15	C5	H16	105.892	H17	C6	H18	105.892
H19	C7	H20	105.892	H21	C8	H22	105.892

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.277
2	C	0.277
3	C	-0.224
4	C	-0.224
5	C	-0.224
6	C	-0.224
7	C	-0.224
8	C	-0.224
9	H	0.056
10	H	0.056
11	H	0.056
12	H	0.057
13	H	0.056
14	H	0.057
15	H	0.056
16	H	0.057
17	H	0.056
18	H	0.057
19	H	0.056
20	H	0.057
21	H	0.056
22	H	0.057

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	-52.154	0.000	0.000
y	0.000	-52.154	0.000
z	0.000	0.000	-52.404

Traceless
	x	y	z
x	0.125	0.000	0.000
y	0.000	0.125	0.000
z	0.000	0.000	-0.250

Polar
3z²-r²	-0.500
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	12.068	0.000	0.000
y	0.000	12.068	0.000
z	0.000	0.000	12.241

<r²> (average value of r²) Å²

<r²>	231.834
(<r²>)^1/2	15.226

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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