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 PBEPBE/6-31G**

	hartrees
Energy at 0K	-312.864037
Energy at 298.15K	-312.881168
HF Energy	-312.864037
Nuclear repulsion energy	410.318004

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3009	2967	0.00
2	A₁	3000	2959	0.00
3	A₁	2977	2937	0.00
4	A₁	1487	1466	0.00
5	A₁	1321	1303	0.00
6	A₁	1225	1209	0.00
7	A₁	1020	1006	0.00
8	A₁	896	883	0.00
9	A₁	783	772	0.00
10	A₁	621	612	0.00
11	A₁	70	69	0.00
12	A₂	3028	2987	1.07
13	A₂	2993	2952	159.88
14	A₂	2969	2928	27.45
15	A₂	1461	1441	1.23
16	A₂	1332	1313	1.94
17	A₂	1107	1092	0.01
18	A₂	967	953	0.77
19	A₂	792	781	0.34
20	A₂	776	765	0.07
21	E	3034	2992	85.50
21	E	3034	2992	85.51
22	E	3010	2969	1.61
22	E	3010	2969	1.61
23	E	2983	2942	81.02
23	E	2983	2942	81.00
24	E	2972	2931	0.54
24	E	2972	2931	0.54
25	E	1465	1445	6.72
25	E	1465	1445	6.72
26	E	1444	1424	0.02
26	E	1444	1424	0.03
27	E	1344	1325	0.35
27	E	1344	1325	0.35
28	E	1316	1298	0.04
28	E	1316	1298	0.04
29	E	1290	1272	0.00
29	E	1290	1272	0.00
30	E	1266	1248	2.90
30	E	1266	1248	2.90
31	E	1221	1204	0.03
31	E	1221	1204	0.03
32	E	1130	1115	0.03
32	E	1130	1115	0.03
33	E	1085	1070	0.02
33	E	1085	1070	0.02
34	E	1051	1037	0.05
34	E	1051	1037	0.05
35	E	949	936	0.00
35	E	949	936	0.00
36	E	866	854	1.39
36	E	866	854	1.39
37	E	813	801	1.23
37	E	813	801	1.23
38	E	493	486	0.01
38	E	493	486	0.01
39	E	366	361	0.03
39	E	366	361	0.03
40	E	277	274	0.00
40	E	277	274	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44287.9 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 43681.2 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 PBEPBE/6-31G**

A	B	C
0.08059	0.07765	0.07765

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.300
C2	0.000	0.000	-1.300
C3	-0.035	1.453	0.779
C4	1.276	-0.696	0.779
C5	-1.241	-0.757	0.779
C6	0.035	1.453	-0.779
C7	-1.276	-0.696	-0.779
C8	1.241	-0.757	-0.779
H9	0.000	0.000	2.405
H10	0.000	0.000	-2.405
H11	0.806	2.024	1.210
H12	-0.959	1.945	1.130
H13	1.350	-1.710	1.210
H14	2.165	-0.142	1.130
H15	-2.156	-0.314	1.210
H16	-1.205	-1.804	1.130
H17	-0.806	2.024	-1.210
H18	0.959	1.945	-1.130
H19	-1.350	-1.710	-1.210
H20	-2.165	-0.142	-1.130
H21	2.156	-0.314	-1.210
H22	1.205	-1.804	-1.130

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		2.6002	1.5437	1.5437	1.5437	2.5367	2.5367	2.5367	1.1047	3.7050	2.1804	2.1758	2.1804	2.1758	2.1804	2.1758	3.3235	3.2571	3.3235	3.2571	3.3235	3.2571
C2	2.6002		2.5367	2.5367	2.5367	1.5437	1.5437	1.5437	3.7050	1.1047	3.3235	3.2571	3.3235	3.2571	3.3235	3.2571	2.1804	2.1758	2.1804	2.1758	2.1804	2.1758
C3	1.5437	2.5367		2.5169	2.5169	1.5598	2.9298	2.9894	2.1805	3.4999	1.1042	1.1045	3.4794	2.7393	2.7936	3.4778	2.2082	2.2079	3.9606	3.2742	3.4462	3.9729
C4	1.5437	2.5367	2.5169		2.5169	2.9298	2.9894	1.5598	2.1805	3.4999	2.7936	3.4778	1.1042	1.1045	3.4794	2.7393	3.9606	3.2742	3.4462	3.9729	2.2082	2.2079
C5	1.5437	2.5367	2.5169	2.5169		2.9894	1.5598	2.9298	2.1805	3.4999	3.4794	2.7393	2.7936	3.4778	1.1042	1.1045	3.4462	3.9729	2.2082	2.2079	3.9606	3.2742
C6	2.5367	1.5437	1.5598	2.9298	2.9894		2.5169	2.5169	3.4999	2.1805	2.2082	2.2079	3.9606	3.2742	3.4462	3.9729	1.1042	1.1045	3.4794	2.7393	2.7936	3.4778
C7	2.5367	1.5437	2.9298	2.9894	1.5598	2.5169		2.5169	3.4999	2.1805	3.9606	3.2742	3.4462	3.9729	2.2082	2.2079	2.7936	3.4778	1.1042	1.1045	3.4794	2.7393
C8	2.5367	1.5437	2.9894	1.5598	2.9298	2.5169	2.5169		3.4999	2.1805	3.4462	3.9729	2.2082	2.2079	3.9606	3.2742	3.4794	2.7393	2.7936	3.4778	1.1042	1.1045
H9	1.1047	3.7050	2.1805	2.1805	2.1805	3.4999	3.4999	3.4999		4.8097	2.4849	2.5163	2.4849	2.5163	2.4849	2.5163	4.2203	4.1470	4.2203	4.1470	4.2203	4.1470
H10	3.7050	1.1047	3.4999	3.4999	3.4999	2.1805	2.1805	2.1805	4.8097		4.2203	4.1470	4.2203	4.1470	4.2203	4.1470	2.4849	2.5163	2.4849	2.5163	2.4849	2.5163
H11	2.1804	3.3235	1.1042	2.7936	3.4794	2.2082	3.9606	3.4462	2.4849	4.2203		1.7689	3.7734	2.5579	3.7734	4.3245	2.9073	2.3456	4.9441	4.3574	3.6251	4.5035
H12	2.1758	3.2571	1.1045	3.4778	2.7393	2.2079	3.2742	3.9729	2.5163	4.1470	1.7689		4.3245	3.7571	2.5579	3.7571	2.3456	2.9639	4.3574	3.3035	4.5035	4.8830
H13	2.1804	3.3235	3.4794	1.1042	2.7936	3.9606	3.4462	2.2082	2.4849	4.2203	3.7734	4.3245		1.7689	3.7734	2.5579	4.9441	4.3574	3.6251	4.5035	2.9073	2.3456
H14	2.1758	3.2571	2.7393	1.1045	3.4778	3.2742	3.9729	2.2079	2.5163	4.1470	2.5579	3.7571	1.7689		4.3245	3.7571	4.3574	3.3035	4.5035	4.8830	2.3456	2.9639
H15	2.1804	3.3235	2.7936	3.4794	1.1042	3.4462	2.2082	3.9606	2.4849	4.2203	3.7734	2.5579	3.7734	4.3245		1.7689	3.6251	4.5035	2.9073	2.3456	4.9441	4.3574
H16	2.1758	3.2571	3.4778	2.7393	1.1045	3.9729	2.2079	3.2742	2.5163	4.1470	4.3245	3.7571	2.5579	3.7571	1.7689		4.5035	4.8830	2.3456	2.9639	4.3574	3.3035
H17	3.3235	2.1804	2.2082	3.9606	3.4462	1.1042	2.7936	3.4794	4.2203	2.4849	2.9073	2.3456	4.9441	4.3574	3.6251	4.5035		1.7689	3.7734	2.5579	3.7734	4.3245
H18	3.2571	2.1758	2.2079	3.2742	3.9729	1.1045	3.4778	2.7393	4.1470	2.5163	2.3456	2.9639	4.3574	3.3035	4.5035	4.8830	1.7689		4.3245	3.7571	2.5579	3.7571
H19	3.3235	2.1804	3.9606	3.4462	2.2082	3.4794	1.1042	2.7936	4.2203	2.4849	4.9441	4.3574	3.6251	4.5035	2.9073	2.3456	3.7734	4.3245		1.7689	3.7734	2.5579
H20	3.2571	2.1758	3.2742	3.9729	2.2079	2.7393	1.1045	3.4778	4.1470	2.5163	4.3574	3.3035	4.5035	4.8830	2.3456	2.9639	2.5579	3.7571	1.7689		4.3245	3.7571
H21	3.3235	2.1804	3.4462	2.2082	3.9606	2.7936	3.4794	1.1042	4.2203	2.4849	3.6251	4.5035	2.9073	2.3456	4.9441	4.3574	3.7734	2.5579	3.7734	4.3245		1.7689
H22	3.2571	2.1758	3.9729	2.2079	3.2742	3.4778	2.7393	1.1045	4.1470	2.5163	4.5035	4.8830	2.3456	2.9639	4.3574	3.3035	4.3245	3.7571	2.5579	3.7571	1.7689

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	109.642	C1	C3	H11	109.752
C1	C3	H12	109.377	C1	C4	C8	109.642
C1	C4	H13	109.752	C1	C4	H14	109.377
C1	C5	C7	109.642	C1	C5	H15	109.752
C1	C5	H17	72.417	C2	C6	C3	109.642
C2	C6	H17	109.752	C2	C6	H18	109.377
C2	C7	C5	109.642	C2	C7	H19	109.752
C2	C7	H20	109.377	C2	C8	C4	109.642
C2	C8	H21	109.752	C2	C8	H22	109.377
C3	C1	C4	109.216	C3	C1	C5	109.216
C3	C1	H9	109.725	C3	C6	H17	110.813
C3	C6	H18	110.769	C4	C1	C5	109.216
C4	C1	H9	109.725	C4	C8	H21	110.813
C4	C8	H22	110.769	C5	C1	H9	109.725
C5	C7	H19	110.813	C5	C7	H20	110.769
C6	C2	C7	109.216	C6	C2	C8	109.216
C6	C2	H10	109.725	C6	C3	H11	110.813
C6	C3	H12	110.769	C7	C2	C8	109.216
C7	C2	H10	109.725	C7	C5	H15	110.813
C7	C5	H16	110.769	C8	C2	H10	109.725
C8	C4	H13	110.813	C8	C4	H14	110.769
H11	C3	H12	106.432	H13	C4	H14	106.432
H15	C5	H16	106.432	H17	C6	H18	106.432
H19	C7	H20	106.432	H21	C8	H22	106.432

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.102
2	C	-0.102
3	C	-0.206
4	C	-0.206
5	C	-0.206
6	C	-0.206
7	C	-0.206
8	C	-0.206
9	H	0.090
10	H	0.090
11	H	0.105
12	H	0.105
13	H	0.105
14	H	0.105
15	H	0.105
16	H	0.105
17	H	0.105
18	H	0.105
19	H	0.105
20	H	0.105
21	H	0.105
22	H	0.105

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	-51.195	0.000	0.000
y	0.000	-51.195	0.000
z	0.000	0.000	-51.360

Traceless
	x	y	z
x	0.082	0.000	0.000
y	0.000	0.082	0.000
z	0.000	0.000	-0.165

Polar
3z²-r²	-0.330
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	11.864	0.000	0.000
y	0.000	11.864	0.000
z	0.000	0.000	11.851

<r²> (average value of r²) Å²

<r²>	234.872
(<r²>)^1/2	15.326

Conformer 2 (D3)

Jump to S1C1

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-312.864037
Energy at 298.15K	-312.881169
HF Energy	-312.864037
Nuclear repulsion energy	410.332851

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3009	2967	0.00
2	A₁	3000	2959	0.00
3	A₁	2977	2937	0.00
4	A₁	1487	1466	0.00
5	A₁	1321	1303	0.00
6	A₁	1225	1209	0.00
7	A₁	1020	1006	0.00
8	A₁	896	883	0.00
9	A₁	783	772	0.00
10	A₁	621	613	0.00
11	A₁	70	69	0.00
12	A₂	3028	2986	1.27
13	A₂	2994	2953	158.02
14	A₂	2969	2928	29.11
15	A₂	1461	1441	1.23
16	A₂	1332	1313	1.94
17	A₂	1107	1092	0.01
18	A₂	967	953	0.77
19	A₂	792	782	0.34
20	A₂	776	765	0.06
21	E	3033	2992	85.45
21	E	3033	2992	85.46
22	E	3010	2969	1.93
22	E	3010	2969	1.93
23	E	2983	2942	80.74
23	E	2983	2942	80.72
24	E	2972	2931	0.63
24	E	2972	2931	0.63
25	E	1465	1445	6.73
25	E	1465	1445	6.72
26	E	1444	1424	0.02
26	E	1444	1424	0.02
27	E	1344	1325	0.35
27	E	1344	1325	0.35
28	E	1316	1298	0.04
28	E	1316	1298	0.04
29	E	1290	1272	0.00
29	E	1290	1272	0.00
30	E	1266	1248	2.90
30	E	1266	1248	2.90
31	E	1221	1204	0.03
31	E	1221	1204	0.03
32	E	1130	1115	0.03
32	E	1130	1115	0.03
33	E	1085	1070	0.02
33	E	1085	1070	0.02
34	E	1051	1037	0.05
34	E	1051	1037	0.05
35	E	949	936	0.00
35	E	949	936	0.00
36	E	866	854	1.39
36	E	866	854	1.39
37	E	813	802	1.23
37	E	813	802	1.23
38	E	493	486	0.01
38	E	493	486	0.01
39	E	366	361	0.03
39	E	366	361	0.03
40	E	277	274	0.00
40	E	277	274	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44288.8 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 43682.0 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 PBEPBE/6-31G**

A	B	C
0.08060	0.07766	0.07766

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.295
C2	0.000	0.000	-1.295
C3	-0.104	1.438	0.769
C4	1.297	-0.629	0.769
C5	-1.194	-0.809	0.769
C6	0.104	1.438	-0.769
C7	-1.297	-0.629	-0.769
C8	1.194	-0.809	-0.769
H9	0.000	0.000	2.408
H10	0.000	0.000	-2.408
H11	0.740	2.040	1.178
H12	-1.042	1.939	1.204
H13	1.397	-1.661	1.178
H14	2.200	-0.067	1.204
H15	-2.137	-0.379	1.178
H16	-1.158	-1.872	1.204
H17	-0.740	2.040	-1.178
H18	1.042	1.939	-1.204
H19	-1.397	-1.661	-1.178
H20	-2.200	-0.067	-1.204
H21	2.137	-0.379	-1.178
H22	1.158	-1.872	-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		2.5891	1.5347	1.5347	1.5347	2.5173	2.5173	2.5173	1.1130	3.7022	2.1735	2.2031	2.1735	2.2031	2.1735	2.2031	3.2899	3.3302	3.2899	3.3302	3.2899	3.3302
C2	2.5891		2.5173	2.5173	2.5173	1.5347	1.5347	1.5347	3.7022	1.1130	3.2899	3.3302	3.2899	3.3302	3.2899	3.3302	2.1735	2.2031	2.1735	2.2031	2.1735	2.2031
C3	1.5347	2.5173		2.4974	2.4974	1.5516	2.8398	3.0160	2.1828	3.4884	1.1144	1.1496	3.4676	2.7860	2.7575	3.5013	2.1349	2.3361	3.8818	3.2488	3.4802	4.0550
C4	1.5347	2.5173	2.4974		2.4974	2.8398	3.0160	1.5516	2.1828	3.4884	2.7575	3.5013	1.1144	1.1496	3.4676	2.7860	3.8818	3.2488	3.4802	4.0550	2.1349	2.3361
C5	1.5347	2.5173	2.4974	2.4974		3.0160	1.5516	2.8398	2.1828	3.4884	3.4676	2.7860	2.7575	3.5013	1.1144	1.1496	3.4802	4.0550	2.1349	2.3361	3.8818	3.2488
C6	2.5173	1.5347	1.5516	2.8398	3.0160		2.4974	2.4974	3.4884	2.1828	2.1349	2.3361	3.8818	3.2488	3.4802	4.0550	1.1144	1.1496	3.4676	2.7860	2.7575	3.5013
C7	2.5173	1.5347	2.8398	3.0160	1.5516	2.4974		2.4974	3.4884	2.1828	3.8818	3.2488	3.4802	4.0550	2.1349	2.3361	2.7575	3.5013	1.1144	1.1496	3.4676	2.7860
C8	2.5173	1.5347	3.0160	1.5516	2.8398	2.4974	2.4974		3.4884	2.1828	3.4802	4.0550	2.1349	2.3361	3.8818	3.2488	3.4676	2.7860	2.7575	3.5013	1.1144	1.1496
H9	1.1130	3.7022	2.1828	2.1828	2.1828	3.4884	3.4884	3.4884		4.8152	2.4945	2.5086	2.4945	2.5086	2.4945	2.5086	4.1913	4.2299	4.1913	4.2299	4.1913	4.2299
H10	3.7022	1.1130	3.4884	3.4884	3.4884	2.1828	2.1828	2.1828	4.8152		4.1913	4.2299	4.1913	4.2299	4.1913	4.2299	2.4945	2.5086	2.4945	2.5086	2.4945	2.5086
H11	2.1735	3.2899	1.1144	2.7575	3.4676	2.1349	3.8818	3.4802	2.4945	4.1913		1.7857	3.7592	2.5634	3.7592	4.3485	2.7826	2.4036	4.8803	4.3316	3.6541	4.5995
H12	2.2031	3.3302	1.1496	3.5013	2.7860	2.3361	3.2488	4.0550	2.5086	4.2299	1.7857		4.3485	3.8126	2.5634	3.8126	2.4036	3.1856	4.3316	3.3416	4.5995	5.0166
H13	2.1735	3.2899	3.4676	1.1144	2.7575	3.8818	3.4802	2.1349	2.4945	4.1913	3.7592	4.3485		1.7857	3.7592	2.5634	4.8803	4.3316	3.6541	4.5995	2.7826	2.4036
H14	2.2031	3.3302	2.7860	1.1496	3.5013	3.2488	4.0550	2.3361	2.5086	4.2299	2.5634	3.8126	1.7857		4.3485	3.8126	4.3316	3.3416	4.5995	5.0166	2.4036	3.1856
H15	2.1735	3.2899	2.7575	3.4676	1.1144	3.4802	2.1349	3.8818	2.4945	4.1913	3.7592	2.5634	3.7592	4.3485		1.7857	3.6541	4.5995	2.7826	2.4036	4.8803	4.3316
H16	2.2031	3.3302	3.5013	2.7860	1.1496	4.0550	2.3361	3.2488	2.5086	4.2299	4.3485	3.8126	2.5634	3.8126	1.7857		4.5995	5.0166	2.4036	3.1856	4.3316	3.3416
H17	3.2899	2.1735	2.1349	3.8818	3.4802	1.1144	2.7575	3.4676	4.1913	2.4945	2.7826	2.4036	4.8803	4.3316	3.6541	4.5995		1.7857	3.7592	2.5634	3.7592	4.3485
H18	3.3302	2.2031	2.3361	3.2488	4.0550	1.1496	3.5013	2.7860	4.2299	2.5086	2.4036	3.1856	4.3316	3.3416	4.5995	5.0166	1.7857		4.3485	3.8126	2.5634	3.8126
H19	3.2899	2.1735	3.8818	3.4802	2.1349	3.4676	1.1144	2.7575	4.1913	2.4945	4.8803	4.3316	3.6541	4.5995	2.7826	2.4036	3.7592	4.3485		1.7857	3.7592	2.5634
H20	3.3302	2.2031	3.2488	4.0550	2.3361	2.7860	1.1496	3.5013	4.2299	2.5086	4.3316	3.3416	4.5995	5.0166	2.4036	3.1856	2.5634	3.8126	1.7857		4.3485	3.8126
H21	3.2899	2.1735	3.4802	2.1349	3.8818	2.7575	3.4676	1.1144	4.1913	2.4945	3.6541	4.5995	2.7826	2.4036	4.8803	4.3316	3.7592	2.5634	3.7592	4.3485		1.7857
H22	3.3302	2.2031	4.0550	2.3361	3.2488	3.5013	2.7860	1.1496	4.2299	2.5086	4.5995	5.0166	2.4036	3.1856	4.3316	3.3416	4.3485	3.8126	2.5634	3.8126	1.7857

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	109.297	C1	C3	H11	109.230
C1	C3	H12	109.476	C1	C4	C8	109.297
C1	C4	H13	109.230	C1	C4	H14	109.476
C1	C5	C7	109.297	C1	C5	H15	109.230
C1	C5	H17	70.057	C2	C6	C3	109.297
C2	C6	H17	109.230	C2	C6	H18	109.476
C2	C7	C5	109.297	C2	C7	H19	109.230
C2	C7	H20	109.476	C2	C8	C4	109.297
C2	C8	H21	109.230	C2	C8	H22	109.476
C3	C1	C4	108.905	C3	C1	C5	108.905
C3	C1	H9	110.031	C3	C6	H17	105.230
C3	C6	H18	118.982	C4	C1	C5	108.905
C4	C1	H9	110.031	C4	C8	H21	105.230
C4	C8	H22	118.982	C5	C1	H9	110.031
C5	C7	H19	105.230	C5	C7	H20	118.982
C6	C2	C7	108.905	C6	C2	C8	108.905
C6	C2	H10	110.031	C6	C3	H11	105.230
C6	C3	H12	118.982	C7	C2	C8	108.905
C7	C2	H10	110.031	C7	C5	H15	105.230
C7	C5	H16	118.982	C8	C2	H10	110.031
C8	C4	H13	105.230	C8	C4	H14	118.982
H11	C3	H12	104.122	H13	C4	H14	104.122
H15	C5	H16	104.122	H17	C6	H18	104.122
H19	C7	H20	104.122	H21	C8	H22	104.122

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.102
2	C	-0.102
3	C	-0.206
4	C	-0.206
5	C	-0.206
6	C	-0.206
7	C	-0.206
8	C	-0.206
9	H	0.090
10	H	0.090
11	H	0.105
12	H	0.105
13	H	0.105
14	H	0.105
15	H	0.105
16	H	0.105
17	H	0.105
18	H	0.105
19	H	0.105
20	H	0.105
21	H	0.105
22	H	0.105

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	-51.197	0.000	0.000
y	0.000	-51.197	0.000
z	0.000	0.000	-51.357

Traceless
	x	y	z
x	0.080	0.000	0.000
y	0.000	0.080	0.000
z	0.000	0.000	-0.160

Polar
3z²-r²	-0.320
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	11.864	0.000	0.000
y	0.000	11.864	0.000
z	0.000	0.000	11.850

<r²> (average value of r²) Å²

<r²>	234.857
(<r²>)^1/2	15.325

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

using model chemistry: PBEPBE/6-31G**

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: PBEPBE/6-31G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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