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 PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-312.860045
Energy at 298.15K	-312.877184
HF Energy	-312.860045
Nuclear repulsion energy	410.109010

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2996	2979	0.00
2	A₁	2992	2975	0.00
3	A₁	2967	2950	0.00
4	A₁	1444	1436	0.00
5	A₁	1305	1298	0.00
6	A₁	1209	1202	0.00
7	A₁	1022	1016	0.00
8	A₁	887	882	0.00
9	A₁	786	781	0.00
10	A₁	619	616	0.00
11	A₁	71	71	0.00
12	A₂	3016	2998	0.78
13	A₂	2986	2968	154.12
14	A₂	2956	2939	35.21
15	A₂	1417	1409	1.91
16	A₂	1318	1310	3.00
17	A₂	1093	1087	0.00
18	A₂	963	957	0.59
19	A₂	797	792	0.39
20	A₂	764	760	0.00
21	E	3021	3004	86.04
21	E	3021	3004	86.04
22	E	2997	2980	1.26
22	E	2997	2980	1.27
23	E	2972	2955	81.36
23	E	2972	2955	81.33
24	E	2959	2942	0.37
24	E	2959	2942	0.38
25	E	1422	1414	7.86
25	E	1422	1414	7.87
26	E	1400	1392	0.02
26	E	1400	1392	0.02
27	E	1326	1318	0.25
27	E	1326	1318	0.25
28	E	1306	1298	0.01
28	E	1306	1298	0.01
29	E	1276	1268	0.00
29	E	1276	1268	0.00
30	E	1254	1247	2.31
30	E	1254	1247	2.31
31	E	1208	1201	0.01
31	E	1208	1201	0.01
32	E	1121	1114	0.01
32	E	1121	1114	0.01
33	E	1080	1074	0.01
33	E	1080	1074	0.01
34	E	1054	1047	0.05
34	E	1054	1047	0.05
35	E	950	945	0.00
35	E	950	945	0.00
36	E	868	863	1.47
36	E	868	863	1.46
37	E	803	798	1.19
37	E	803	798	1.19
38	E	494	491	0.00
38	E	494	491	0.00
39	E	364	362	0.03
39	E	364	362	0.03
40	E	276	275	0.00
40	E	276	275	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43954.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 43699.9 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-pVDZ

A	B	C
0.08057	0.07765	0.07765

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.298
C2	0.000	0.000	-1.298
C3	-0.024	1.452	0.779
C4	1.270	-0.705	0.779
C5	-1.246	-0.747	0.779
C6	0.024	1.452	-0.779
C7	-1.270	-0.705	-0.779
C8	1.246	-0.747	-0.779
H9	0.000	0.000	2.408
H10	0.000	0.000	-2.408
H11	0.834	2.015	1.202
H12	-0.941	1.960	1.146
H13	1.328	-1.730	1.202
H14	2.168	-0.165	1.146
H15	-2.162	-0.285	1.202
H16	-1.227	-1.795	1.146
H17	-0.834	2.015	-1.202
H18	0.941	1.960	-1.146
H19	-1.328	-1.730	-1.202
H20	-2.168	-0.165	-1.146
H21	2.162	-0.285	-1.202
H22	1.227	-1.795	-1.146

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		2.5967	1.5426	1.5426	1.5426	2.5345	2.5345	2.5345	1.1101	3.7068	2.1828	2.1795	2.1828	2.1795	2.1828	2.1795	3.3174	3.2711	3.3174	3.2711	3.3174	3.2711
C2	2.5967		2.5345	2.5345	2.5345	1.5426	1.5426	1.5426	3.7068	1.1101	3.3174	3.2711	3.3174	3.2711	3.3174	3.2711	2.1828	2.1795	2.1828	2.1795	2.1828	2.1795
C3	1.5426	2.5345		2.5157	2.5157	1.5582	2.9379	2.9792	2.1831	3.5026	1.1102	1.1105	3.4832	2.7486	2.7867	3.4822	2.2123	2.2120	3.9682	3.3034	3.4232	3.9766
C4	1.5426	2.5345	2.5157		2.5157	2.9379	2.9792	1.5582	2.1831	3.5026	2.7867	3.4822	1.1102	1.1105	3.4832	2.7486	3.9682	3.3034	3.4232	3.9766	2.2123	2.2120
C5	1.5426	2.5345	2.5157	2.5157		2.9792	1.5582	2.9379	2.1831	3.5026	3.4832	2.7486	2.7867	3.4822	1.1102	1.1105	3.4232	3.9766	2.2123	2.2120	3.9682	3.3034
C6	2.5345	1.5426	1.5582	2.9379	2.9792		2.5157	2.5157	3.5026	2.1831	2.2123	2.2120	3.9682	3.3034	3.4232	3.9766	1.1102	1.1105	3.4832	2.7486	2.7867	3.4822
C7	2.5345	1.5426	2.9379	2.9792	1.5582	2.5157		2.5157	3.5026	2.1831	3.9682	3.3034	3.4232	3.9766	2.2123	2.2120	2.7867	3.4822	1.1102	1.1105	3.4832	2.7486
C8	2.5345	1.5426	2.9792	1.5582	2.9379	2.5157	2.5157		3.5026	2.1831	3.4232	3.9766	2.2123	2.2120	3.9682	3.3034	3.4832	2.7486	2.7867	3.4822	1.1102	1.1105
H9	1.1101	3.7068	2.1831	2.1831	2.1831	3.5026	3.5026	3.5026		4.8170	2.4923	2.5143	2.4923	2.5143	2.4923	2.5143	4.2176	4.1664	4.2176	4.1664	4.2176	4.1664
H10	3.7068	1.1101	3.5026	3.5026	3.5026	2.1831	2.1831	2.1831	4.8170		4.2176	4.1664	4.2176	4.1664	4.2176	4.1664	2.4923	2.5143	2.4923	2.5143	2.4923	2.5143
H11	2.1828	3.3174	1.1102	2.7867	3.4832	2.2123	3.9682	3.4232	2.4923	4.2176		1.7774	3.7769	2.5556	3.7769	4.3318	2.9258	2.3503	4.9469	4.3901	3.5812	4.4920
H12	2.1795	3.2711	1.1105	3.4822	2.7486	2.2120	3.3034	3.9766	2.5143	4.1664	1.7774		4.3318	3.7657	2.5556	3.7657	2.3503	2.9655	4.3901	3.3567	4.4920	4.9039
H13	2.1828	3.3174	3.4832	1.1102	2.7867	3.9682	3.4232	2.2123	2.4923	4.2176	3.7769	4.3318		1.7774	3.7769	2.5556	4.9469	4.3901	3.5812	4.4920	2.9258	2.3503
H14	2.1795	3.2711	2.7486	1.1105	3.4822	3.3034	3.9766	2.2120	2.5143	4.1664	2.5556	3.7657	1.7774		4.3318	3.7657	4.3901	3.3567	4.4920	4.9039	2.3503	2.9655
H15	2.1828	3.3174	2.7867	3.4832	1.1102	3.4232	2.2123	3.9682	2.4923	4.2176	3.7769	2.5556	3.7769	4.3318		1.7774	3.5812	4.4920	2.9258	2.3503	4.9469	4.3901
H16	2.1795	3.2711	3.4822	2.7486	1.1105	3.9766	2.2120	3.3034	2.5143	4.1664	4.3318	3.7657	2.5556	3.7657	1.7774		4.4920	4.9039	2.3503	2.9655	4.3901	3.3567
H17	3.3174	2.1828	2.2123	3.9682	3.4232	1.1102	2.7867	3.4832	4.2176	2.4923	2.9258	2.3503	4.9469	4.3901	3.5812	4.4920		1.7774	3.7769	2.5556	3.7769	4.3318
H18	3.2711	2.1795	2.2120	3.3034	3.9766	1.1105	3.4822	2.7486	4.1664	2.5143	2.3503	2.9655	4.3901	3.3567	4.4920	4.9039	1.7774		4.3318	3.7657	2.5556	3.7657
H19	3.3174	2.1828	3.9682	3.4232	2.2123	3.4832	1.1102	2.7867	4.2176	2.4923	4.9469	4.3901	3.5812	4.4920	2.9258	2.3503	3.7769	4.3318		1.7774	3.7769	2.5556
H20	3.2711	2.1795	3.3034	3.9766	2.2120	2.7486	1.1105	3.4822	4.1664	2.5143	4.3901	3.3567	4.4920	4.9039	2.3503	2.9655	2.5556	3.7657	1.7774		4.3318	3.7657
H21	3.3174	2.1828	3.4232	2.2123	3.9682	2.7867	3.4832	1.1102	4.2176	2.4923	3.5812	4.4920	2.9258	2.3503	4.9469	4.3901	3.7769	2.5556	3.7769	4.3318		1.7774
H22	3.2711	2.1795	3.9766	2.2120	3.3034	3.4822	2.7486	1.1105	4.1664	2.5143	4.4920	4.9039	2.3503	2.9655	4.3901	3.3567	4.3318	3.7657	2.5556	3.7657	1.7774

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	109.645	C1	C3	H11	109.659
C1	C3	H12	109.387	C1	C4	C8	109.645
C1	C4	H13	109.659	C1	C4	H14	109.387
C1	C5	C7	109.645	C1	C5	H15	109.659
C1	C5	H17	72.970	C2	C6	C3	109.645
C2	C6	H17	109.659	C2	C6	H18	109.387
C2	C7	C5	109.645	C2	C7	H19	109.659
C2	C7	H20	109.387	C2	C8	C4	109.645
C2	C8	H21	109.659	C2	C8	H22	109.387
C3	C1	C4	109.256	C3	C1	C5	109.256
C3	C1	H9	109.685	C3	C6	H17	110.895
C3	C6	H18	110.854	C4	C1	C5	109.256
C4	C1	H9	109.685	C4	C8	H21	110.895
C4	C8	H22	110.854	C5	C1	H9	109.685
C5	C7	H19	110.895	C5	C7	H20	110.854
C6	C2	C7	109.256	C6	C2	C8	109.256
C6	C2	H10	109.685	C6	C3	H11	110.895
C6	C3	H12	110.854	C7	C2	C8	109.256
C7	C2	H10	109.685	C7	C5	H15	110.895
C7	C5	H16	110.854	C8	C2	H10	109.685
C8	C4	H13	110.895	C8	C4	H14	110.854
H11	C3	H12	106.340	H13	C4	H14	106.340
H15	C5	H16	106.340	H17	C6	H18	106.340
H19	C7	H20	106.340	H21	C8	H22	106.340

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.123
2	C	-0.123
3	C	0.035
4	C	0.035
5	C	0.035
6	C	0.035
7	C	0.035
8	C	0.035
9	H	-0.027
10	H	-0.027
11	H	0.008
12	H	0.007
13	H	0.008
14	H	0.007
15	H	0.008
16	H	0.007
17	H	0.008
18	H	0.007
19	H	0.008
20	H	0.007
21	H	0.008
22	H	0.007

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	-51.981	0.000	0.000
y	0.000	-51.981	0.000
z	0.000	0.000	-52.146

Traceless
	x	y	z
x	0.083	0.000	0.000
y	0.000	0.083	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	12.539	0.000	-0.000
y	0.000	12.538	0.000
z	-0.000	0.000	12.519

<r²> (average value of r²) Å²

<r²>	235.538
(<r²>)^1/2	15.347

Conformer 2 (D3)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-312.860045
Energy at 298.15K	-312.877183
HF Energy	-312.860045
Nuclear repulsion energy	410.107901

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2996	2979	0.00
2	A₁	2992	2975	0.00
3	A₁	2967	2950	0.00
4	A₁	1444	1436	0.00
5	A₁	1305	1298	0.00
6	A₁	1209	1202	0.00
7	A₁	1022	1016	0.00
8	A₁	887	882	0.00
9	A₁	786	781	0.00
10	A₁	619	616	0.00
11	A₁	71	71	0.00
12	A₂	3016	2998	0.78
13	A₂	2986	2968	154.10
14	A₂	2956	2939	35.22
15	A₂	1417	1409	1.92
16	A₂	1318	1310	3.00
17	A₂	1093	1087	0.00
18	A₂	963	957	0.59
19	A₂	797	792	0.39
20	A₂	764	760	0.00
21	E	3021	3004	86.04
21	E	3021	3004	86.05
22	E	2997	2980	1.28
22	E	2997	2980	1.28
23	E	2972	2955	81.34
23	E	2972	2955	81.30
24	E	2959	2942	0.38
24	E	2959	2942	0.38
25	E	1422	1413	7.86
25	E	1422	1413	7.87
26	E	1400	1392	0.02
26	E	1400	1392	0.02
27	E	1326	1318	0.25
27	E	1326	1318	0.25
28	E	1306	1298	0.01
28	E	1306	1298	0.01
29	E	1276	1268	0.00
29	E	1276	1268	0.00
30	E	1254	1247	2.31
30	E	1254	1247	2.31
31	E	1208	1201	0.01
31	E	1208	1201	0.01
32	E	1121	1114	0.01
32	E	1121	1114	0.01
33	E	1080	1074	0.01
33	E	1080	1074	0.01
34	E	1054	1047	0.05
34	E	1054	1047	0.05
35	E	950	945	0.00
35	E	950	945	0.00
36	E	868	863	1.47
36	E	868	863	1.46
37	E	803	798	1.19
37	E	803	798	1.19
38	E	494	491	0.00
38	E	494	491	0.00
39	E	364	362	0.03
39	E	364	362	0.03
40	E	276	275	0.00
40	E	276	275	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43954.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 43699.1 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 PBEPBE/cc-pVDZ

A	B	C
0.08057	0.07765	0.07765

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

Geometric Data calculated at PBEPBE/cc-pVDZ

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	-0.102	1.439	0.769
C4	1.297	-0.631	0.769
C5	-1.195	-0.808	0.769
C6	0.102	1.439	-0.769
C7	-1.297	-0.631	-0.769
C8	1.195	-0.808	-0.769
H9	0.000	0.000	2.410
H10	0.000	0.000	-2.410
H11	0.744	2.042	1.180
H12	-1.042	1.940	1.204
H13	1.397	-1.665	1.180
H14	2.201	-0.067	1.204
H15	-2.140	-0.377	1.180
H16	-1.159	-1.872	1.204
H17	-0.744	2.042	-1.180
H18	1.042	1.940	-1.204
H19	-1.397	-1.665	-1.180
H20	-2.201	-0.067	-1.204
H21	2.140	-0.377	-1.180
H22	1.159	-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		2.5892	1.5350	1.5350	1.5350	2.5177	2.5177	2.5177	1.1156	3.7048	2.1760	2.2039	2.1760	2.2039	2.1760	2.2039	3.2936	3.3308	3.2936	3.3308	3.2936	3.3308
C2	2.5892		2.5177	2.5177	2.5177	1.5350	1.5350	1.5350	3.7048	1.1156	3.2936	3.3308	3.2936	3.3308	3.2936	3.3308	2.1760	2.2039	2.1760	2.2039	2.1760	2.2039
C3	1.5350	2.5177		2.4980	2.4980	1.5517	2.8416	3.0158	2.1848	3.4911	1.1175	1.1506	3.4709	2.7863	2.7600	3.5027	2.1390	2.3358	3.8867	3.2507	3.4822	4.0557
C4	1.5350	2.5177	2.4980		2.4980	2.8416	3.0158	1.5517	2.1848	3.4911	2.7600	3.5027	1.1175	1.1506	3.4709	2.7863	3.8867	3.2507	3.4822	4.0557	2.1390	2.3358
C5	1.5350	2.5177	2.4980	2.4980		3.0158	1.5517	2.8416	2.1848	3.4911	3.4709	2.7863	2.7600	3.5027	1.1175	1.1506	3.4822	4.0557	2.1390	2.3358	3.8867	3.2507
C6	2.5177	1.5350	1.5517	2.8416	3.0158		2.4980	2.4980	3.4911	2.1848	2.1390	2.3358	3.8867	3.2507	3.4822	4.0557	1.1175	1.1506	3.4709	2.7863	2.7600	3.5027
C7	2.5177	1.5350	2.8416	3.0158	1.5517	2.4980		2.4980	3.4911	2.1848	3.8867	3.2507	3.4822	4.0557	2.1390	2.3358	2.7600	3.5027	1.1175	1.1506	3.4709	2.7863
C8	2.5177	1.5350	3.0158	1.5517	2.8416	2.4980	2.4980		3.4911	2.1848	3.4822	4.0557	2.1390	2.3358	3.8867	3.2507	3.4709	2.7863	2.7600	3.5027	1.1175	1.1506
H9	1.1156	3.7048	2.1848	2.1848	2.1848	3.4911	3.4911	3.4911		4.8204	2.4969	2.5106	2.4969	2.5106	2.4969	2.5106	4.1969	4.2326	4.1969	4.2326	4.1969	4.2326
H10	3.7048	1.1156	3.4911	3.4911	3.4911	2.1848	2.1848	2.1848	4.8204		4.1969	4.2326	4.1969	4.2326	4.1969	4.2326	2.4969	2.5106	2.4969	2.5106	2.4969	2.5106
H11	2.1760	3.2936	1.1175	2.7600	3.4709	2.1390	3.8867	3.4822	2.4969	4.1969		1.7887	3.7638	2.5640	3.7638	4.3522	2.7901	2.4056	4.8880	4.3367	3.6572	4.6024
H12	2.2039	3.3308	1.1506	3.5027	2.7863	2.3358	3.2507	4.0557	2.5106	4.2326	1.7887		4.3522	3.8141	2.5640	3.8141	2.4056	3.1854	4.3367	3.3429	4.6024	5.0181
H13	2.1760	3.2936	3.4709	1.1175	2.7600	3.8867	3.4822	2.1390	2.4969	4.1969	3.7638	4.3522		1.7887	3.7638	2.5640	4.8880	4.3367	3.6572	4.6024	2.7901	2.4056
H14	2.2039	3.3308	2.7863	1.1506	3.5027	3.2507	4.0557	2.3358	2.5106	4.2326	2.5640	3.8141	1.7887		4.3522	3.8141	4.3367	3.3429	4.6024	5.0181	2.4056	3.1854
H15	2.1760	3.2936	2.7600	3.4709	1.1175	3.4822	2.1390	3.8867	2.4969	4.1969	3.7638	2.5640	3.7638	4.3522		1.7887	3.6572	4.6024	2.7901	2.4056	4.8880	4.3367
H16	2.2039	3.3308	3.5027	2.7863	1.1506	4.0557	2.3358	3.2507	2.5106	4.2326	4.3522	3.8141	2.5640	3.8141	1.7887		4.6024	5.0181	2.4056	3.1854	4.3367	3.3429
H17	3.2936	2.1760	2.1390	3.8867	3.4822	1.1175	2.7600	3.4709	4.1969	2.4969	2.7901	2.4056	4.8880	4.3367	3.6572	4.6024		1.7887	3.7638	2.5640	3.7638	4.3522
H18	3.3308	2.2039	2.3358	3.2507	4.0557	1.1506	3.5027	2.7863	4.2326	2.5106	2.4056	3.1854	4.3367	3.3429	4.6024	5.0181	1.7887		4.3522	3.8141	2.5640	3.8141
H19	3.2936	2.1760	3.8867	3.4822	2.1390	3.4709	1.1175	2.7600	4.1969	2.4969	4.8880	4.3367	3.6572	4.6024	2.7901	2.4056	3.7638	4.3522		1.7887	3.7638	2.5640
H20	3.3308	2.2039	3.2507	4.0557	2.3358	2.7863	1.1506	3.5027	4.2326	2.5106	4.3367	3.3429	4.6024	5.0181	2.4056	3.1854	2.5640	3.8141	1.7887		4.3522	3.8141
H21	3.2936	2.1760	3.4822	2.1390	3.8867	2.7600	3.4709	1.1175	4.1969	2.4969	3.6572	4.6024	2.7901	2.4056	4.8880	4.3367	3.7638	2.5640	3.7638	4.3522		1.7887
H22	3.3308	2.2039	4.0557	2.3358	3.2507	3.5027	2.7863	1.1506	4.2326	2.5106	4.6024	5.0181	2.4056	3.1854	4.3367	3.3429	4.3522	3.8141	2.5640	3.8141	1.7887

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	109.303	C1	C3	H11	109.236
C1	C3	H12	109.468	C1	C4	C8	109.303
C1	C4	H13	109.236	C1	C4	H14	109.468
C1	C5	C7	109.303	C1	C5	H15	109.236
C1	C5	H17	70.126	C2	C6	C3	109.303
C2	C6	H17	109.236	C2	C6	H18	109.468
C2	C7	C5	109.303	C2	C7	H19	109.236
C2	C7	H20	109.468	C2	C8	C4	109.303
C2	C8	H21	109.236	C2	C8	H22	109.468
C3	C1	C4	108.915	C3	C1	C5	108.915
C3	C1	H9	110.021	C3	C6	H17	105.363
C3	C6	H18	118.871	C4	C1	C5	108.915
C4	C1	H9	110.021	C4	C8	H21	105.362
C4	C8	H22	118.871	C5	C1	H9	110.021
C5	C7	H19	105.362	C5	C7	H20	118.871
C6	C2	C7	108.915	C6	C2	C8	108.915
C6	C2	H10	110.021	C6	C3	H11	105.363
C6	C3	H12	118.871	C7	C2	C8	108.915
C7	C2	H10	110.021	C7	C5	H15	105.362
C7	C5	H16	118.871	C8	C2	H10	110.021
C8	C4	H13	105.362	C8	C4	H14	118.871
H11	C3	H12	104.110	H13	C4	H14	104.110
H15	C5	H16	104.110	H17	C6	H18	104.110
H19	C7	H20	104.110	H21	C8	H22	104.110

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.123
2	C	-0.123
3	C	0.035
4	C	0.035
5	C	0.035
6	C	0.035
7	C	0.035
8	C	0.035
9	H	-0.027
10	H	-0.027
11	H	0.008
12	H	0.007
13	H	0.008
14	H	0.007
15	H	0.008
16	H	0.007
17	H	0.008
18	H	0.007
19	H	0.008
20	H	0.007
21	H	0.008
22	H	0.007

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	-51.980	0.000	0.000
y	0.000	-51.980	0.000
z	0.000	0.000	-52.146

Traceless
	x	y	z
x	0.083	0.000	0.000
y	0.000	0.083	0.000
z	0.000	0.000	-0.166

Polar
3z²-r²	-0.332
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	12.539	0.000	-0.000
y	0.000	12.538	0.000
z	-0.000	0.000	12.519

<r²> (average value of r²) Å²

<r²>	235.540
(<r²>)^1/2	15.347

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

using model chemistry: PBEPBE/cc-pVDZ

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-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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