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 TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-313.421051
Energy at 298.15K
HF Energy	-313.421051
Nuclear repulsion energy	412.516780

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3046	2949	0.00
2	A₁'	3020	2924	0.00
3	A₁'	1523	1475	0.00
4	A₁'	1351	1308	0.00
5	A₁'	1029	996	0.00
6	A₁'	787	762	0.00
7	A₁'	625	605	0.00
8	A₁"	3039	2942	0.00
9	A₁"	1263	1223	0.00
10	A₁"	915	886	0.00
11	A₁"	30i	29i	0.00
12	A₂'	3061	2964	0.00
13	A₂'	1125	1089	0.00
14	A₂'	784	759	0.00
15	A₂"	3037	2941	189.19
16	A₂"	3010	2914	31.75
17	A₂"	1498	1450	1.95
18	A₂"	1373	1330	0.83
19	A₂"	988	957	1.29
20	A₂"	796	771	0.61
21	E'	3068	2971	113.22
21	E'	3068	2971	113.18
22	E'	3025	2929	96.92
22	E'	3025	2929	96.98
23	E'	1505	1457	6.19
23	E'	1505	1457	6.19
24	E'	1384	1340	0.05
24	E'	1384	1340	0.05
25	E'	1292	1251	2.84
25	E'	1292	1251	2.84
26	E'	1151	1114	0.00
26	E'	1150	1114	0.00
27	E'	1061	1027	0.04
27	E'	1061	1027	0.04
28	E'	872	845	1.32
28	E'	872	845	1.32
29	E'	816	790	0.65
29	E'	816	790	0.65
30	E'	345	334	0.05
30	E'	345	334	0.05
31	E"	3041	2945	0.00
31	E"	3041	2945	0.00
32	E"	3012	2916	0.00
32	E"	3012	2916	0.00
33	E"	1487	1439	0.00
33	E"	1487	1439	0.00
34	E"	1349	1307	0.00
34	E"	1349	1307	0.00
35	E"	1335	1292	0.00
35	E"	1335	1292	0.00
36	E"	1256	1216	0.00
36	E"	1256	1216	0.00
37	E"	1114	1078	0.00
37	E"	1114	1078	0.00
38	E"	963	932	0.00
38	E"	963	932	0.00
39	E"	488	473	0.00
39	E"	488	473	0.00
40	E"	239	231	0.00
40	E"	239	231	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44919.2 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 43495.3 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 TPSSh/cc-pVTZ

A	B	C
0.08138	0.07839	0.07839

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.294
C2	0.000	0.000	-1.294
C3	0.000	1.447	0.777
C4	1.253	-0.723	0.777
C5	-1.253	-0.723	0.777
C6	0.000	1.447	-0.777
C7	-1.253	-0.723	-0.777
C8	1.253	-0.723	-0.777
H9	0.000	0.000	2.387
H10	0.000	0.000	-2.387
H11	0.877	1.974	1.162
H12	-0.877	1.974	1.162
H13	1.270	-1.747	1.162
H14	2.148	-0.227	1.162
H15	-2.148	-0.227	1.162
H16	-1.270	-1.747	1.162
H17	-0.877	1.974	-1.162
H18	0.877	1.974	-1.162
H19	-1.270	-1.747	-1.162
H20	-2.148	-0.227	-1.162
H21	2.148	-0.227	-1.162
H22	1.270	-1.747	-1.162

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		2.5878	1.5365	1.5365	1.5365	2.5263	2.5263	2.5263	1.0933	3.6811	2.1638	2.1638	2.1638	2.1638	2.1638	2.1638	3.2707	3.2707	3.2707	3.2707	3.2707	3.2707
C2	2.5878		2.5263	2.5263	2.5263	1.5365	1.5365	1.5365	3.6811	1.0933	3.2707	3.2707	3.2707	3.2707	3.2707	3.2707	2.1638	2.1638	2.1638	2.1638	2.1638	2.1638
C3	1.5365	2.5263		2.5061	2.5061	1.5540	2.9488	2.9488	2.1648	3.4794	1.0935	1.0935	3.4585	2.7501	2.7501	3.4585	2.1927	2.1927	3.9463	3.3430	3.3430	3.9463
C4	1.5365	2.5263	2.5061		2.5061	2.9488	2.9488	1.5540	2.1648	3.4794	2.7501	3.4585	1.0935	1.0935	3.4585	2.7501	3.9463	3.3430	3.3430	3.9463	2.1927	2.1927
C5	1.5365	2.5263	2.5061	2.5061		2.9488	1.5540	2.9488	2.1648	3.4794	3.4585	2.7501	2.7501	3.4585	1.0935	1.0935	3.3430	3.9463	2.1927	2.1927	3.9463	3.3430
C6	2.5263	1.5365	1.5540	2.9488	2.9488		2.5061	2.5061	3.4794	2.1648	2.1927	2.1927	3.9463	3.3430	3.3430	3.9463	1.0935	1.0935	3.4585	2.7501	2.7501	3.4585
C7	2.5263	1.5365	2.9488	2.9488	1.5540	2.5061		2.5061	3.4794	2.1648	3.9463	3.3430	3.3430	3.9463	2.1927	2.1927	2.7501	3.4585	1.0935	1.0935	3.4585	2.7501
C8	2.5263	1.5365	2.9488	1.5540	2.9488	2.5061	2.5061		3.4794	2.1648	3.3430	3.9463	2.1927	2.1927	3.9463	3.3430	3.4585	2.7501	2.7501	3.4585	1.0935	1.0935
H9	1.0933	3.6811	2.1648	2.1648	2.1648	3.4794	3.4794	3.4794		4.7745	2.4830	2.4830	2.4830	2.4830	2.4830	2.4830	4.1549	4.1549	4.1549	4.1549	4.1549	4.1549
H10	3.6811	1.0933	3.4794	3.4794	3.4794	2.1648	2.1648	2.1648	4.7745		4.1549	4.1549	4.1549	4.1549	4.1549	4.1549	2.4830	2.4830	2.4830	2.4830	2.4830	2.4830
H11	2.1638	3.2707	1.0935	2.7501	3.4585	2.1927	3.9463	3.3430	2.4830	4.1549		1.7550	3.7409	2.5408	3.7409	4.2957	2.9126	2.3245	4.8843	4.4043	3.4437	4.4043
H12	2.1638	3.2707	1.0935	3.4585	2.7501	2.1927	3.3430	3.9463	2.4830	4.1549	1.7550		4.2957	3.7409	2.5408	3.7409	2.3245	2.9126	4.4043	3.4437	4.4043	4.8843
H13	2.1638	3.2707	3.4585	1.0935	2.7501	3.9463	3.3430	2.1927	2.4830	4.1549	3.7409	4.2957		1.7550	3.7409	2.5408	4.8843	4.4043	3.4437	4.4043	2.9126	2.3245
H14	2.1638	3.2707	2.7501	1.0935	3.4585	3.3430	3.9463	2.1927	2.4830	4.1549	2.5408	3.7409	1.7550		4.2957	3.7409	4.4043	3.4437	4.4043	4.8843	2.3245	2.9126
H15	2.1638	3.2707	2.7501	3.4585	1.0935	3.3430	2.1927	3.9463	2.4830	4.1549	3.7409	2.5408	3.7409	4.2957		1.7550	3.4437	4.4043	2.9126	2.3245	4.8843	4.4043
H16	2.1638	3.2707	3.4585	2.7501	1.0935	3.9463	2.1927	3.3430	2.4830	4.1549	4.2957	3.7409	2.5408	3.7409	1.7550		4.4043	4.8843	2.3245	2.9126	4.4043	3.4437
H17	3.2707	2.1638	2.1927	3.9463	3.3430	1.0935	2.7501	3.4585	4.1549	2.4830	2.9126	2.3245	4.8843	4.4043	3.4437	4.4043		1.7550	3.7409	2.5408	3.7409	4.2957
H18	3.2707	2.1638	2.1927	3.3430	3.9463	1.0935	3.4585	2.7501	4.1549	2.4830	2.3245	2.9126	4.4043	3.4437	4.4043	4.8843	1.7550		4.2957	3.7409	2.5408	3.7409
H19	3.2707	2.1638	3.9463	3.3430	2.1927	3.4585	1.0935	2.7501	4.1549	2.4830	4.8843	4.4043	3.4437	4.4043	2.9126	2.3245	3.7409	4.2957		1.7550	3.7409	2.5408
H20	3.2707	2.1638	3.3430	3.9463	2.1927	2.7501	1.0935	3.4585	4.1549	2.4830	4.4043	3.4437	4.4043	4.8843	2.3245	2.9126	2.5408	3.7409	1.7550		4.2957	3.7409
H21	3.2707	2.1638	3.3430	2.1927	3.9463	2.7501	3.4585	1.0935	4.1549	2.4830	3.4437	4.4043	2.9126	2.3245	4.8843	4.4043	3.7409	2.5408	3.7409	4.2957		1.7550
H22	3.2707	2.1638	3.9463	2.1927	3.3430	3.4585	2.7501	1.0935	4.1549	2.4830	4.4043	4.8843	2.3245	2.9126	4.4043	3.4437	4.2957	3.7409	2.5408	3.7409	1.7550

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	109.659	C1	C3	H11	109.573
C1	C3	H12	109.573	C1	C4	C8	109.659
C1	C4	H13	109.573	C1	C4	H14	109.573
C1	C5	C7	109.659	C1	C5	H15	109.573
C1	C5	H17	73.958	C2	C6	C3	109.659
C2	C6	H17	109.573	C2	C6	H18	109.573
C2	C7	C5	109.659	C2	C7	H19	109.573
C2	C7	H20	109.573	C2	C8	C4	109.659
C2	C8	H21	109.573	C2	C8	H22	109.573
C3	C1	C4	109.283	C3	C1	C5	109.283
C3	C1	H9	109.659	C3	C6	H17	110.628
C3	C6	H18	110.628	C4	C1	C5	109.283
C4	C1	H9	109.659	C4	C8	H21	110.628
C4	C8	H22	110.628	C5	C1	H9	109.659
C5	C7	H19	110.628	C5	C7	H20	110.628
C6	C2	C7	109.283	C6	C2	C8	109.283
C6	C2	H10	109.659	C6	C3	H11	110.628
C6	C3	H12	110.628	C7	C2	C8	109.283
C7	C2	H10	109.659	C7	C5	H15	110.628
C7	C5	H16	110.628	C8	C2	H10	109.659
C8	C4	H13	110.628	C8	C4	H14	110.628
H11	C3	H12	106.731	H13	C4	H14	106.731
H15	C5	H16	106.731	H17	C6	H18	106.731
H19	C7	H20	106.731	H21	C8	H22	106.731

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.015
2	C	0.015
3	C	-0.102
4	C	-0.102
5	C	-0.102
6	C	-0.102
7	C	-0.102
8	C	-0.102
9	H	0.036
10	H	0.036
11	H	0.043
12	H	0.043
13	H	0.043
14	H	0.043
15	H	0.043
16	H	0.043
17	H	0.043
18	H	0.043
19	H	0.043
20	H	0.043
21	H	0.043
22	H	0.043

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.843	0.000	0.000
y	0.000	12.844	0.000
z	0.000	0.000	12.966

<r²> (average value of r²) Å²

<r²>	233.183
(<r²>)^1/2	15.270

Conformer 2 (D3)

Jump to S1C1

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-313.421131
Energy at 298.15K	-313.438395
HF Energy	-313.421131
Nuclear repulsion energy	412.697873

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3046	2950	0.00
2	A₁	3039	2942	0.00
3	A₁	3018	2922	0.00
4	A₁	1533	1484	0.00
5	A₁	1354	1311	0.00
6	A₁	1268	1228	0.00
7	A₁	1030	997	0.00
8	A₁	921	891	0.00
9	A₁	788	763	0.00
10	A₁	624	604	0.00
11	A₁	75	72	0.00
12	A₂	3063	2966	3.29
13	A₂	3034	2938	195.13
14	A₂	3009	2914	21.88
15	A₂	1508	1460	1.93
16	A₂	1376	1332	0.72
17	A₂	1129	1093	0.00
18	A₂	990	959	1.25
19	A₂	801	775	0.47
20	A₂	788	763	0.16
21	E	3069	2971	109.67
21	E	3069	2971	109.63
22	E	3043	2946	6.71
22	E	3043	2946	6.71
23	E	3026	2930	93.37
23	E	3026	2930	93.40
24	E	3013	2918	1.11
24	E	3013	2918	1.11
25	E	1511	1463	6.15
25	E	1511	1463	6.14
26	E	1494	1447	0.01
26	E	1494	1447	0.01
27	E	1385	1341	0.05
27	E	1385	1341	0.05
28	E	1351	1308	0.01
28	E	1351	1308	0.01
29	E	1338	1295	0.02
29	E	1338	1295	0.02
30	E	1295	1254	2.74
30	E	1295	1254	2.73
31	E	1259	1219	0.11
31	E	1259	1219	0.11
32	E	1152	1115	0.00
32	E	1152	1115	0.00
33	E	1117	1081	0.03
33	E	1117	1081	0.03
34	E	1063	1029	0.03
34	E	1063	1029	0.03
35	E	966	935	0.00
35	E	966	935	0.00
36	E	874	846	1.39
36	E	874	846	1.39
37	E	826	800	0.62
37	E	826	800	0.62
38	E	492	477	0.00
38	E	492	477	0.00
39	E	357	346	0.05
39	E	357	346	0.05
40	E	267	259	0.00
40	E	267	259	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45091.2 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 43661.8 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 TPSSh/cc-pVTZ

A	B	C
0.08144	0.07851	0.07851

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.294
C2	0.000	0.000	-1.294
C3	-0.030	1.446	0.776
C4	1.268	-0.697	0.776
C5	-1.238	-0.749	0.776
C6	0.030	1.446	-0.776
C7	-1.268	-0.697	-0.776
C8	1.238	-0.749	-0.776
H9	0.000	0.000	2.387
H10	0.000	0.000	-2.387
H11	0.811	2.005	1.195
H12	-0.941	1.940	1.126
H13	1.331	-1.705	1.195
H14	2.151	-0.155	1.126
H15	-2.142	-0.300	1.195
H16	-1.209	-1.785	1.126
H17	-0.811	2.005	-1.195
H18	0.941	1.940	-1.126
H19	-1.331	-1.705	-1.195
H20	-2.151	-0.155	-1.126
H21	2.142	-0.300	-1.195
H22	1.209	-1.785	-1.126

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		2.5879	1.5366	1.5366	1.5366	2.5256	2.5256	2.5256	1.0933	3.6812	2.1656	2.1628	2.1656	2.1628	2.1656	2.1628	3.2974	3.2413	3.2974	3.2413	3.2974	3.2413
C2	2.5879		2.5256	2.5256	2.5256	1.5366	1.5366	1.5366	3.6812	1.0933	3.2974	3.2413	3.2974	3.2413	3.2974	3.2413	2.1656	2.1628	2.1656	2.1628	2.1656	2.1628
C3	1.5366	2.5256		2.5058	2.5058	1.5537	2.9217	2.9730	2.1652	3.4786	1.0934	1.0936	3.4585	2.7281	2.7725	3.4577	2.1924	2.1923	3.9382	3.2679	3.4140	3.9495
C4	1.5366	2.5256	2.5058		2.5058	2.9217	2.9730	1.5537	2.1652	3.4786	2.7725	3.4577	1.0934	1.0936	3.4585	2.7281	3.9382	3.2679	3.4140	3.9495	2.1924	2.1923
C5	1.5366	2.5256	2.5058	2.5058		2.9730	1.5537	2.9217	2.1652	3.4786	3.4585	2.7281	2.7725	3.4577	1.0934	1.0936	3.4140	3.9495	2.1924	2.1923	3.9382	3.2679
C6	2.5256	1.5366	1.5537	2.9217	2.9730		2.5058	2.5058	3.4786	2.1652	2.1924	2.1923	3.9382	3.2679	3.4140	3.9495	1.0934	1.0936	3.4585	2.7281	2.7725	3.4577
C7	2.5256	1.5366	2.9217	2.9730	1.5537	2.5058		2.5058	3.4786	2.1652	3.9382	3.2679	3.4140	3.9495	2.1924	2.1923	2.7725	3.4577	1.0934	1.0936	3.4585	2.7281
C8	2.5256	1.5366	2.9730	1.5537	2.9217	2.5058	2.5058		3.4786	2.1652	3.4140	3.9495	2.1924	2.1923	3.9382	3.2679	3.4585	2.7281	2.7725	3.4577	1.0934	1.0936
H9	1.0933	3.6812	2.1652	2.1652	2.1652	3.4786	3.4786	3.4786		4.7745	2.4703	2.4980	2.4703	2.4980	2.4703	2.4980	4.1844	4.1222	4.1844	4.1222	4.1844	4.1222
H10	3.6812	1.0933	3.4786	3.4786	3.4786	2.1652	2.1652	2.1652	4.7745		4.1844	4.1222	4.1844	4.1222	4.1844	4.1222	2.4703	2.4980	2.4703	2.4980	2.4703	2.4980
H11	2.1656	3.2974	1.0934	2.7725	3.4585	2.1924	3.9382	3.4140	2.4703	4.1844		1.7550	3.7469	2.5427	3.7469	4.2960	2.8879	2.3253	4.9058	4.3387	3.5772	4.4624
H12	2.1628	3.2413	1.0936	3.4577	2.7281	2.1923	3.2679	3.9495	2.4980	4.1222	1.7550		4.2960	3.7347	2.5427	3.7347	2.3253	2.9354	4.3387	3.3049	4.4624	4.8553
H13	2.1656	3.2974	3.4585	1.0934	2.7725	3.9382	3.4140	2.1924	2.4703	4.1844	3.7469	4.2960		1.7550	3.7469	2.5427	4.9058	4.3387	3.5772	4.4624	2.8879	2.3253
H14	2.1628	3.2413	2.7281	1.0936	3.4577	3.2679	3.9495	2.1923	2.4980	4.1222	2.5427	3.7347	1.7550		4.2960	3.7347	4.3387	3.3049	4.4624	4.8553	2.3253	2.9354
H15	2.1656	3.2974	2.7725	3.4585	1.0934	3.4140	2.1924	3.9382	2.4703	4.1844	3.7469	2.5427	3.7469	4.2960		1.7550	3.5772	4.4624	2.8879	2.3253	4.9058	4.3387
H16	2.1628	3.2413	3.4577	2.7281	1.0936	3.9495	2.1923	3.2679	2.4980	4.1222	4.2960	3.7347	2.5427	3.7347	1.7550		4.4624	4.8553	2.3253	2.9354	4.3387	3.3049
H17	3.2974	2.1656	2.1924	3.9382	3.4140	1.0934	2.7725	3.4585	4.1844	2.4703	2.8879	2.3253	4.9058	4.3387	3.5772	4.4624		1.7550	3.7469	2.5427	3.7469	4.2960
H18	3.2413	2.1628	2.1923	3.2679	3.9495	1.0936	3.4577	2.7281	4.1222	2.4980	2.3253	2.9354	4.3387	3.3049	4.4624	4.8553	1.7550		4.2960	3.7347	2.5427	3.7347
H19	3.2974	2.1656	3.9382	3.4140	2.1924	3.4585	1.0934	2.7725	4.1844	2.4703	4.9058	4.3387	3.5772	4.4624	2.8879	2.3253	3.7469	4.2960		1.7550	3.7469	2.5427
H20	3.2413	2.1628	3.2679	3.9495	2.1923	2.7281	1.0936	3.4577	4.1222	2.4980	4.3387	3.3049	4.4624	4.8553	2.3253	2.9354	2.5427	3.7347	1.7550		4.2960	3.7347
H21	3.2974	2.1656	3.4140	2.1924	3.9382	2.7725	3.4585	1.0934	4.1844	2.4703	3.5772	4.4624	2.8879	2.3253	4.9058	4.3387	3.7469	2.5427	3.7469	4.2960		1.7550
H22	3.2413	2.1628	3.9495	2.1923	3.2679	3.4577	2.7281	1.0936	4.1222	2.4980	4.4624	4.8553	2.3253	2.9354	4.3387	3.3049	4.2960	3.7347	2.5427	3.7347	1.7550

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	109.626	C1	C3	H11	109.712
C1	C3	H12	109.475	C1	C4	C8	109.626
C1	C4	H13	109.712	C1	C4	H14	109.475
C1	C5	C7	109.626	C1	C5	H15	109.712
C1	C5	H17	72.565	C2	C6	C3	109.626
C2	C6	H17	109.712	C2	C6	H18	109.475
C2	C7	C5	109.626	C2	C7	H19	109.712
C2	C7	H20	109.475	C2	C8	C4	109.626
C2	C8	H21	109.712	C2	C8	H22	109.475
C3	C1	C4	109.253	C3	C1	C5	109.253
C3	C1	H9	109.688	C3	C6	H17	110.635
C3	C6	H18	110.610	C4	C1	C5	109.253
C4	C1	H9	109.688	C4	C8	H21	110.635
C4	C8	H22	110.610	C5	C1	H9	109.688
C5	C7	H19	110.635	C5	C7	H20	110.610
C6	C2	C7	109.253	C6	C2	C8	109.253
C6	C2	H10	109.688	C6	C3	H11	110.635
C6	C3	H12	110.610	C7	C2	C8	109.253
C7	C2	H10	109.688	C7	C5	H15	110.635
C7	C5	H16	110.610	C8	C2	H10	109.688
C8	C4	H13	110.635	C8	C4	H14	110.610
H11	C3	H12	106.736	H13	C4	H14	106.736
H15	C5	H16	106.736	H17	C6	H18	106.736
H19	C7	H20	106.736	H21	C8	H22	106.736

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.015
2	C	0.015
3	C	-0.102
4	C	-0.102
5	C	-0.102
6	C	-0.102
7	C	-0.102
8	C	-0.102
9	H	0.036
10	H	0.036
11	H	0.044
12	H	0.042
13	H	0.044
14	H	0.042
15	H	0.044
16	H	0.042
17	H	0.044
18	H	0.042
19	H	0.044
20	H	0.042
21	H	0.044
22	H	0.042

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.845	0.000	0.000
y	0.000	12.845	0.000
z	0.000	0.000	12.961

<r²> (average value of r²) Å²

<r²>	232.943
(<r²>)^1/2	15.262

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C8H14 (Bicyclo[2.2.2]octane)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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