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/cc-pVTZ

	hartrees
Energy at 0K	-312.949104
Energy at 298.15K	-312.966282
HF Energy	-312.949104
Nuclear repulsion energy	411.600358

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2988	2967	0.00
2	A₁	2982	2961	0.00
3	A₁	2961	2941	0.00
4	A₁	1473	1463	0.00
5	A₁	1307	1298	0.00
6	A₁	1223	1215	0.00
7	A₁	1013	1006	0.00
8	A₁	896	889	0.00
9	A₁	780	774	0.00
10	A₁	619	614	0.00
11	A₁	80	79	0.00
12	A₂	3006	2985	2.19
13	A₂	2977	2956	165.76
14	A₂	2953	2932	26.46
15	A₂	1448	1438	3.45
16	A₂	1325	1316	0.16
17	A₂	1101	1094	0.00
18	A₂	966	960	1.28
19	A₂	789	784	0.75
20	A₂	773	768	0.16
21	E	3011	2990	91.60
21	E	3011	2990	91.58
22	E	2986	2965	4.54
22	E	2986	2965	4.54
23	E	2967	2947	84.90
23	E	2967	2947	84.92
24	E	2956	2935	0.91
24	E	2956	2935	0.91
25	E	1451	1441	9.38
25	E	1451	1441	9.39
26	E	1434	1424	0.03
26	E	1434	1424	0.03
27	E	1337	1328	0.02
27	E	1337	1328	0.02
28	E	1306	1297	0.01
28	E	1306	1297	0.01
29	E	1289	1280	0.02
29	E	1289	1280	0.02
30	E	1254	1245	3.37
30	E	1254	1245	3.37
31	E	1215	1207	0.06
31	E	1215	1207	0.06
32	E	1122	1114	0.05
32	E	1122	1114	0.05
33	E	1082	1075	0.02
33	E	1082	1075	0.02
34	E	1042	1035	0.03
34	E	1042	1035	0.03
35	E	945	939	0.00
35	E	945	939	0.00
36	E	861	855	1.79
36	E	861	855	1.79
37	E	809	803	0.87
37	E	809	803	0.87
38	E	491	488	0.01
38	E	491	488	0.01
39	E	365	362	0.03
39	E	365	362	0.03
40	E	276	274	0.00
40	E	276	274	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44026.4 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 43722.6 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/cc-pVTZ

A	B	C
0.08108	0.07815	0.07815

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.296
C2	0.000	0.000	-1.296
C3	-0.039	1.448	0.777
C4	1.274	-0.690	0.777
C5	-1.235	-0.758	0.777
C6	0.039	1.448	-0.777
C7	-1.274	-0.690	-0.777
C8	1.235	-0.758	-0.777
H9	0.000	0.000	2.397
H10	0.000	0.000	-2.397
H11	0.795	2.022	1.210
H12	-0.965	1.935	1.121
H13	1.354	-1.699	1.210
H14	2.158	-0.132	1.121
H15	-2.148	-0.323	1.210
H16	-1.193	-1.803	1.121
H17	-0.795	2.022	-1.210
H18	0.965	1.935	-1.121
H19	-1.354	-1.699	-1.210
H20	-2.158	-0.132	-1.121
H21	2.148	-0.323	-1.210
H22	1.193	-1.803	-1.121

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		2.5917	1.5390	1.5390	1.5390	2.5287	2.5287	2.5287	1.1008	3.6925	2.1739	2.1691	2.1739	2.1691	2.1739	2.1691	3.3161	3.2425	3.3161	3.2425	3.3161	3.2425
C2	2.5917		2.5287	2.5287	2.5287	1.5390	1.5390	1.5390	3.6925	1.1008	3.3161	3.2425	3.3161	3.2425	3.3161	3.2425	2.1739	2.1691	2.1739	2.1691	2.1739	2.1691
C3	1.5390	2.5287		2.5093	2.5093	1.5554	2.9175	2.9837	2.1732	3.4884	1.1005	1.1009	3.4686	2.7280	2.7879	3.4670	2.2014	2.2009	3.9470	3.2538	3.4447	3.9608
C4	1.5390	2.5287	2.5093		2.5093	2.9175	2.9837	1.5554	2.1732	3.4884	2.7879	3.4670	1.1005	1.1009	3.4686	2.7280	3.9470	3.2538	3.4447	3.9608	2.2014	2.2009
C5	1.5390	2.5287	2.5093	2.5093		2.9837	1.5554	2.9175	2.1732	3.4884	3.4686	2.7280	2.7879	3.4670	1.1005	1.1009	3.4447	3.9608	2.2014	2.2009	3.9470	3.2538
C6	2.5287	1.5390	1.5554	2.9175	2.9837		2.5093	2.5093	3.4884	2.1732	2.2014	2.2009	3.9470	3.2538	3.4447	3.9608	1.1005	1.1009	3.4686	2.7280	2.7879	3.4670
C7	2.5287	1.5390	2.9175	2.9837	1.5554	2.5093		2.5093	3.4884	2.1732	3.9470	3.2538	3.4447	3.9608	2.2014	2.2009	2.7879	3.4670	1.1005	1.1009	3.4686	2.7280
C8	2.5287	1.5390	2.9837	1.5554	2.9175	2.5093	2.5093		3.4884	2.1732	3.4447	3.9608	2.2014	2.2009	3.9470	3.2538	3.4686	2.7280	2.7879	3.4670	1.1005	1.1009
H9	1.1008	3.6925	2.1732	2.1732	2.1732	3.4884	3.4884	3.4884		4.7932	2.4753	2.5104	2.4753	2.5104	2.4753	2.5104	4.2101	4.1286	4.2101	4.1286	4.2101	4.1286
H10	3.6925	1.1008	3.4884	3.4884	3.4884	2.1732	2.1732	2.1732	4.7932		4.2101	4.1286	4.2101	4.1286	4.2101	4.1286	2.4753	2.5104	2.4753	2.5104	2.4753	2.5104
H11	2.1739	3.3161	1.1005	2.7879	3.4686	2.2014	3.9470	3.4447	2.4753	4.2101		1.7636	3.7623	2.5505	3.7623	4.3112	2.8947	2.3383	4.9306	4.3343	3.6308	4.4963
H12	2.1691	3.2425	1.1009	3.4670	2.7280	2.2009	3.2538	3.9608	2.5104	4.1286	1.7636		4.3112	3.7447	2.5505	3.7447	2.3383	2.9573	4.3343	3.2739	4.4963	4.8632
H13	2.1739	3.3161	3.4686	1.1005	2.7879	3.9470	3.4447	2.2014	2.4753	4.2101	3.7623	4.3112		1.7636	3.7623	2.5505	4.9306	4.3343	3.6308	4.4963	2.8947	2.3383
H14	2.1691	3.2425	2.7280	1.1009	3.4670	3.2538	3.9608	2.2009	2.5104	4.1286	2.5505	3.7447	1.7636		4.3112	3.7447	4.3343	3.2739	4.4963	4.8632	2.3383	2.9573
H15	2.1739	3.3161	2.7879	3.4686	1.1005	3.4447	2.2014	3.9470	2.4753	4.2101	3.7623	2.5505	3.7623	4.3112		1.7636	3.6308	4.4963	2.8947	2.3383	4.9306	4.3343
H16	2.1691	3.2425	3.4670	2.7280	1.1009	3.9608	2.2009	3.2538	2.5104	4.1286	4.3112	3.7447	2.5505	3.7447	1.7636		4.4963	4.8632	2.3383	2.9573	4.3343	3.2739
H17	3.3161	2.1739	2.2014	3.9470	3.4447	1.1005	2.7879	3.4686	4.2101	2.4753	2.8947	2.3383	4.9306	4.3343	3.6308	4.4963		1.7636	3.7623	2.5505	3.7623	4.3112
H18	3.2425	2.1691	2.2009	3.2538	3.9608	1.1009	3.4670	2.7280	4.1286	2.5104	2.3383	2.9573	4.3343	3.2739	4.4963	4.8632	1.7636		4.3112	3.7447	2.5505	3.7447
H19	3.3161	2.1739	3.9470	3.4447	2.2014	3.4686	1.1005	2.7879	4.2101	2.4753	4.9306	4.3343	3.6308	4.4963	2.8947	2.3383	3.7623	4.3112		1.7636	3.7623	2.5505
H20	3.2425	2.1691	3.2538	3.9608	2.2009	2.7280	1.1009	3.4670	4.1286	2.5104	4.3343	3.2739	4.4963	4.8632	2.3383	2.9573	2.5505	3.7447	1.7636		4.3112	3.7447
H21	3.3161	2.1739	3.4447	2.2014	3.9470	2.7879	3.4686	1.1005	4.2101	2.4753	3.6308	4.4963	2.8947	2.3383	4.9306	4.3343	3.7623	2.5505	3.7623	4.3112		1.7636
H22	3.2425	2.1691	3.9608	2.2009	3.2538	3.4670	2.7280	1.1009	4.1286	2.5104	4.4963	4.8632	2.3383	2.9573	4.3343	3.2739	4.3112	3.7447	2.5505	3.7447	1.7636

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	109.610	C1	C3	H11	109.782
C1	C3	H12	109.382	C1	C4	C8	109.610
C1	C4	H13	109.782	C1	C4	H14	109.382
C1	C5	C7	109.610	C1	C5	H15	109.782
C1	C5	H17	72.219	C2	C6	C3	109.610
C2	C6	H17	109.782	C2	C6	H18	109.382
C2	C7	C5	109.610	C2	C7	H19	109.782
C2	C7	H20	109.382	C2	C8	C4	109.610
C2	C8	H21	109.782	C2	C8	H22	109.382
C3	C1	C4	109.229	C3	C1	C5	109.229
C3	C1	H9	109.713	C3	C6	H17	110.799
C3	C6	H18	110.738	C4	C1	C5	109.229
C4	C1	H9	109.713	C4	C8	H21	110.799
C4	C8	H22	110.738	C5	C1	H9	109.713
C5	C7	H19	110.799	C5	C7	H20	110.738
C6	C2	C7	109.229	C6	C2	C8	109.229
C6	C2	H10	109.713	C6	C3	H11	110.799
C6	C3	H12	110.738	C7	C2	C8	109.229
C7	C2	H10	109.713	C7	C5	H15	110.799
C7	C5	H16	110.738	C8	C2	H10	109.713
C8	C4	H13	110.799	C8	C4	H14	110.738
H11	C3	H12	106.477	H13	C4	H14	106.477
H15	C5	H16	106.477	H17	C6	H18	106.477
H19	C7	H20	106.477	H21	C8	H22	106.477

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.008
2	C	-0.008
3	C	-0.150
4	C	-0.150
5	C	-0.150
6	C	-0.150
7	C	-0.150
8	C	-0.150
9	H	0.055
10	H	0.055
11	H	0.068
12	H	0.066
13	H	0.068
14	H	0.066
15	H	0.068
16	H	0.066
17	H	0.068
18	H	0.066
19	H	0.068
20	H	0.066
21	H	0.068
22	H	0.066

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	-52.277	0.000	0.000
y	0.000	-52.277	0.000
z	0.000	0.000	-52.390

Traceless
	x	y	z
x	0.056	0.000	0.000
y	0.000	0.056	0.000
z	0.000	0.000	-0.112

Polar
3z²-r²	-0.225
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	13.243	0.000	-0.000
y	0.000	13.243	0.000
z	-0.000	0.000	13.320

<r²> (average value of r²) Å²

<r²>	234.266
(<r²>)^1/2	15.306

Conformer 2 (D3)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-312.949104
Energy at 298.15K	-312.966277
HF Energy	-312.949104
Nuclear repulsion energy	411.593077

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2987	2967	0.00
2	A₁	2981	2961	0.00
3	A₁	2961	2941	0.00
4	A₁	1473	1463	0.00
5	A₁	1307	1298	0.00
6	A₁	1223	1215	0.00
7	A₁	1013	1006	0.00
8	A₁	895	889	0.00
9	A₁	780	774	0.00
10	A₁	619	615	0.00
11	A₁	78	77	0.00
12	A₂	3006	2985	2.12
13	A₂	2977	2956	165.86
14	A₂	2952	2932	26.49
15	A₂	1448	1438	3.45
16	A₂	1325	1316	0.15
17	A₂	1101	1094	0.00
18	A₂	966	959	1.29
19	A₂	789	784	0.76
20	A₂	773	768	0.15
21	E	3011	2990	91.67
21	E	3011	2990	91.64
22	E	2986	2965	4.40
22	E	2986	2965	4.40
23	E	2967	2947	84.98
23	E	2967	2947	84.96
24	E	2956	2935	0.89
24	E	2956	2935	0.88
25	E	1451	1441	9.39
25	E	1451	1441	9.38
26	E	1433	1423	0.03
26	E	1433	1423	0.03
27	E	1337	1328	0.02
27	E	1337	1328	0.02
28	E	1306	1297	0.01
28	E	1306	1297	0.01
29	E	1289	1280	0.01
29	E	1289	1280	0.01
30	E	1254	1245	3.37
30	E	1254	1245	3.37
31	E	1215	1207	0.06
31	E	1215	1207	0.06
32	E	1122	1114	0.05
32	E	1122	1114	0.05
33	E	1082	1075	0.02
33	E	1082	1075	0.02
34	E	1042	1035	0.03
34	E	1042	1035	0.03
35	E	945	939	0.00
35	E	945	939	0.00
36	E	860	854	1.79
36	E	860	854	1.79
37	E	809	803	0.87
37	E	809	803	0.87
38	E	491	488	0.00
38	E	491	488	0.00
39	E	365	362	0.03
39	E	365	362	0.03
40	E	275	273	0.00
40	E	275	273	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44022.8 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 43719.0 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/cc-pVTZ

A	B	C
0.08108	0.07814	0.07814

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.292
C2	0.000	0.000	-1.292
C3	-0.104	1.436	0.768
C4	1.295	-0.628	0.768
C5	-1.191	-0.808	0.768
C6	0.104	1.436	-0.768
C7	-1.295	-0.628	-0.768
C8	1.191	-0.808	-0.768
H9	0.000	0.000	2.403
H10	0.000	0.000	-2.403
H11	0.739	2.037	1.176
H12	-1.042	1.935	1.204
H13	1.394	-1.658	1.176
H14	2.197	-0.066	1.204
H15	-2.133	-0.379	1.176
H16	-1.155	-1.870	1.204
H17	-0.739	2.037	-1.176
H18	1.042	1.935	-1.204
H19	-1.394	-1.658	-1.176
H20	-2.197	-0.066	-1.204
H21	2.133	-0.379	-1.176
H22	1.155	-1.870	-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		2.5839	1.5318	1.5318	1.5318	2.5126	2.5126	2.5126	1.1111	3.6950	2.1696	2.1997	2.1696	2.1997	2.1696	2.1997	3.2838	3.3254	3.2838	3.3254	3.2838	3.3254
C2	2.5839		2.5126	2.5126	2.5126	1.5318	1.5318	1.5318	3.6950	1.1111	3.2838	3.3254	3.2838	3.3254	3.2838	3.3254	2.1696	2.1997	2.1696	2.1997	2.1696	2.1997
C3	1.5318	2.5126		2.4929	2.4929	1.5491	2.8343	3.0110	2.1786	3.4820	1.1127	1.1486	3.4616	2.7816	2.7524	3.4958	2.1310	2.3340	3.8747	3.2434	3.4745	4.0492
C4	1.5318	2.5126	2.4929		2.4929	2.8343	3.0110	1.5491	2.1786	3.4820	2.7524	3.4958	1.1127	1.1486	3.4616	2.7816	3.8747	3.2434	3.4745	4.0492	2.1310	2.3340
C5	1.5318	2.5126	2.4929	2.4929		3.0110	1.5491	2.8343	2.1786	3.4820	3.4616	2.7816	2.7524	3.4958	1.1127	1.1486	3.4745	4.0492	2.1310	2.3340	3.8747	3.2434
C6	2.5126	1.5318	1.5491	2.8343	3.0110		2.4929	2.4929	3.4820	2.1786	2.1310	2.3340	3.8747	3.2434	3.4745	4.0492	1.1127	1.1486	3.4616	2.7816	2.7524	3.4958
C7	2.5126	1.5318	2.8343	3.0110	1.5491	2.4929		2.4929	3.4820	2.1786	3.8747	3.2434	3.4745	4.0492	2.1310	2.3340	2.7524	3.4958	1.1127	1.1486	3.4616	2.7816
C8	2.5126	1.5318	3.0110	1.5491	2.8343	2.4929	2.4929		3.4820	2.1786	3.4745	4.0492	2.1310	2.3340	3.8747	3.2434	3.4616	2.7816	2.7524	3.4958	1.1127	1.1486
H9	1.1111	3.6950	2.1786	2.1786	2.1786	3.4820	3.4820	3.4820		4.8061	2.4900	2.5039	2.4900	2.5039	2.4900	2.5039	4.1836	4.2235	4.1836	4.2235	4.1836	4.2235
H10	3.6950	1.1111	3.4820	3.4820	3.4820	2.1786	2.1786	2.1786	4.8061		4.1836	4.2235	4.1836	4.2235	4.1836	4.2235	2.4900	2.5039	2.4900	2.5039	2.4900	2.5039
H11	2.1696	3.2838	1.1127	2.7524	3.4616	2.1310	3.8747	3.4745	2.4900	4.1836		1.7835	3.7525	2.5586	3.7525	4.3415	2.7773	2.4007	4.8716	4.3242	3.6480	4.5930
H12	2.1997	3.3254	1.1486	3.4958	2.7816	2.3340	3.2434	4.0492	2.5039	4.2235	1.7835		4.3415	3.8069	2.5586	3.8069	2.4007	3.1835	4.3242	3.3365	4.5930	5.0100
H13	2.1696	3.2838	3.4616	1.1127	2.7524	3.8747	3.4745	2.1310	2.4900	4.1836	3.7525	4.3415		1.7835	3.7525	2.5586	4.8716	4.3242	3.6480	4.5930	2.7773	2.4007
H14	2.1997	3.3254	2.7816	1.1486	3.4958	3.2434	4.0492	2.3340	2.5039	4.2235	2.5586	3.8069	1.7835		4.3415	3.8069	4.3242	3.3365	4.5930	5.0100	2.4007	3.1835
H15	2.1696	3.2838	2.7524	3.4616	1.1127	3.4745	2.1310	3.8747	2.4900	4.1836	3.7525	2.5586	3.7525	4.3415		1.7835	3.6480	4.5930	2.7773	2.4007	4.8716	4.3242
H16	2.1997	3.3254	3.4958	2.7816	1.1486	4.0492	2.3340	3.2434	2.5039	4.2235	4.3415	3.8069	2.5586	3.8069	1.7835		4.5930	5.0100	2.4007	3.1835	4.3242	3.3365
H17	3.2838	2.1696	2.1310	3.8747	3.4745	1.1127	2.7524	3.4616	4.1836	2.4900	2.7773	2.4007	4.8716	4.3242	3.6480	4.5930		1.7835	3.7525	2.5586	3.7525	4.3415
H18	3.3254	2.1997	2.3340	3.2434	4.0492	1.1486	3.4958	2.7816	4.2235	2.5039	2.4007	3.1835	4.3242	3.3365	4.5930	5.0100	1.7835		4.3415	3.8069	2.5586	3.8069
H19	3.2838	2.1696	3.8747	3.4745	2.1310	3.4616	1.1127	2.7524	4.1836	2.4900	4.8716	4.3242	3.6480	4.5930	2.7773	2.4007	3.7525	4.3415		1.7835	3.7525	2.5586
H20	3.3254	2.1997	3.2434	4.0492	2.3340	2.7816	1.1486	3.4958	4.2235	2.5039	4.3242	3.3365	4.5930	5.0100	2.4007	3.1835	2.5586	3.8069	1.7835		4.3415	3.8069
H21	3.2838	2.1696	3.4745	2.1310	3.8747	2.7524	3.4616	1.1127	4.1836	2.4900	3.6480	4.5930	2.7773	2.4007	4.8716	4.3242	3.7525	2.5586	3.7525	4.3415		1.7835
H22	3.3254	2.1997	4.0492	2.3340	3.2434	3.4958	2.7816	1.1486	4.2235	2.5039	4.5930	5.0100	2.4007	3.1835	4.3242	3.3365	4.3415	3.8069	2.5586	3.8069	1.7835

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	109.277	C1	C3	H11	109.228
C1	C3	H12	109.464	C1	C4	C8	109.277
C1	C4	H13	109.228	C1	C4	H14	109.464
C1	C5	C7	109.277	C1	C5	H15	109.228
C1	C5	H17	70.032	C2	C6	C3	109.277
C2	C6	H17	109.228	C2	C6	H18	109.464
C2	C7	C5	109.277	C2	C7	H19	109.228
C2	C7	H20	109.464	C2	C8	C4	109.277
C2	C8	H21	109.228	C2	C8	H22	109.464
C3	C1	C4	108.919	C3	C1	C5	108.919
C3	C1	H9	110.018	C3	C6	H17	105.191
C3	C6	H18	119.056	C4	C1	C5	108.919
C4	C1	H9	110.018	C4	C8	H21	105.191
C4	C8	H22	119.056	C5	C1	H9	110.018
C5	C7	H19	105.191	C5	C7	H20	119.056
C6	C2	C7	108.919	C6	C2	C8	108.919
C6	C2	H10	110.018	C6	C3	H11	105.191
C6	C3	H12	119.056	C7	C2	C8	108.919
C7	C2	H10	110.018	C7	C5	H15	105.191
C7	C5	H16	119.056	C8	C2	H10	110.018
C8	C4	H13	105.191	C8	C4	H14	119.056
H11	C3	H12	104.118	H13	C4	H14	104.118
H15	C5	H16	104.118	H17	C6	H18	104.118
H19	C7	H20	104.118	H21	C8	H22	104.118

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.008
2	C	-0.008
3	C	-0.150
4	C	-0.150
5	C	-0.150
6	C	-0.150
7	C	-0.150
8	C	-0.150
9	H	0.055
10	H	0.055
11	H	0.068
12	H	0.066
13	H	0.068
14	H	0.066
15	H	0.068
16	H	0.066
17	H	0.068
18	H	0.066
19	H	0.068
20	H	0.066
21	H	0.068
22	H	0.066

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	-52.276	0.000	0.000
y	0.000	-52.276	0.000
z	0.000	0.000	-52.395

Traceless
	x	y	z
x	0.060	0.000	0.000
y	0.000	0.060	0.000
z	0.000	0.000	-0.119

Polar
3z²-r²	-0.238
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	13.243	0.000	-0.000
y	0.000	13.243	0.000
z	-0.000	0.000	13.321

<r²> (average value of r²) Å²

<r²>	234.276
(<r²>)^1/2	15.306

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

using model chemistry: PBEPBE/cc-pVTZ

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: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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