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 BLYP/cc-pVTZ

	hartrees
Energy at 0K	-313.194189
Energy at 298.15K	-313.211348
HF Energy	-313.194189
Nuclear repulsion energy	409.333334

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2974	2965	0.00
2	A₁	2963	2954	0.00
3	A₁	2949	2940	0.00
4	A₁	1491	1486	0.00
5	A₁	1311	1307	0.00
6	A₁	1232	1228	0.00
7	A₁	991	988	0.00
8	A₁	908	905	0.00
9	A₁	759	756	0.00
10	A₁	617	615	0.00
11	A₁	80	80	0.00
12	A₂	2986	2977	1.35
13	A₂	2963	2954	204.44
14	A₂	2941	2933	14.09
15	A₂	1468	1464	1.83
16	A₂	1339	1335	0.75
17	A₂	1109	1105	0.00
18	A₂	967	964	1.29
19	A₂	783	780	0.01
20	A₂	767	765	0.69
21	E	2993	2984	113.85
21	E	2993	2984	113.79
22	E	2967	2958	4.71
22	E	2967	2958	4.71
23	E	2956	2948	89.71
23	E	2956	2948	89.75
24	E	2944	2936	0.42
24	E	2944	2936	0.42
25	E	1470	1466	6.59
25	E	1470	1466	6.58
26	E	1454	1450	0.02
26	E	1454	1450	0.02
27	E	1349	1344	0.10
27	E	1349	1344	0.10
28	E	1314	1310	0.00
28	E	1314	1310	0.00
29	E	1298	1294	0.01
29	E	1298	1294	0.01
30	E	1252	1248	3.06
30	E	1252	1248	3.06
31	E	1223	1220	0.02
31	E	1223	1220	0.02
32	E	1135	1131	0.01
32	E	1135	1131	0.01
33	E	1089	1086	0.01
33	E	1089	1086	0.01
34	E	1010	1007	0.01
34	E	1010	1007	0.01
35	E	928	925	0.00
35	E	928	925	0.00
36	E	840	838	1.93
36	E	840	838	1.93
37	E	804	802	0.21
37	E	804	802	0.21
38	E	496	495	0.00
38	E	496	495	0.00
39	E	368	367	0.04
39	E	368	367	0.04
40	E	275	274	0.00
40	E	275	274	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43961.4 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 43829.5 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 BLYP/cc-pVTZ

A	B	C
0.08007	0.07713	0.07713

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.305
C2	0.000	0.000	-1.305
C3	-0.021	1.459	0.783
C4	1.274	-0.711	0.783
C5	-1.253	-0.748	0.783
C6	0.021	1.459	-0.783
C7	-1.274	-0.711	-0.783
C8	1.253	-0.748	-0.783
H9	0.000	0.000	2.403
H10	0.000	0.000	-2.403
H11	0.833	2.013	1.195
H12	-0.926	1.966	1.146
H13	1.327	-1.728	1.195
H14	2.165	-0.181	1.146
H15	-2.159	-0.285	1.195
H16	-1.239	-1.785	1.146
H17	-0.833	2.013	-1.195
H18	0.926	1.966	-1.146
H19	-1.327	-1.728	-1.195
H20	-2.165	-0.181	-1.146
H21	2.159	-0.285	-1.195
H22	1.239	-1.785	-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		2.6103	1.5496	1.5496	1.5496	2.5478	2.5478	2.5478	1.0983	3.7087	2.1810	2.1786	2.1810	2.1786	2.1810	2.1786	3.3159	3.2755	3.3159	3.2755	3.3159	3.2755
C2	2.6103		2.5478	2.5478	2.5478	1.5496	1.5496	1.5496	3.7087	1.0983	3.3159	3.2755	3.3159	3.2755	3.3159	3.2755	2.1810	2.1786	2.1810	2.1786	2.1810	2.1786
C3	1.5496	2.5478		2.5273	2.5273	1.5674	2.9552	2.9915	2.1803	3.5050	1.0981	1.0983	3.4844	2.7572	2.7896	3.4837	2.2088	2.2083	3.9714	3.3178	3.4221	3.9791
C4	1.5496	2.5478	2.5273		2.5273	2.9552	2.9915	1.5674	2.1803	3.5050	2.7896	3.4837	1.0981	1.0983	3.4844	2.7572	3.9714	3.3178	3.4221	3.9791	2.2088	2.2083
C5	1.5496	2.5478	2.5273	2.5273		2.9915	1.5674	2.9552	2.1803	3.5050	3.4844	2.7572	2.7896	3.4837	1.0981	1.0983	3.4221	3.9791	2.2088	2.2083	3.9714	3.3178
C6	2.5478	1.5496	1.5674	2.9552	2.9915		2.5273	2.5273	3.5050	2.1803	2.2088	2.2083	3.9714	3.3178	3.4221	3.9791	1.0981	1.0983	3.4844	2.7572	2.7896	3.4837
C7	2.5478	1.5496	2.9552	2.9915	1.5674	2.5273		2.5273	3.5050	2.1803	3.9714	3.3178	3.4221	3.9791	2.2088	2.2083	2.7896	3.4837	1.0981	1.0983	3.4844	2.7572
C8	2.5478	1.5496	2.9915	1.5674	2.9552	2.5273	2.5273		3.5050	2.1803	3.4221	3.9791	2.2088	2.2083	3.9714	3.3178	3.4844	2.7572	2.7896	3.4837	1.0981	1.0983
H9	1.0983	3.7087	2.1803	2.1803	2.1803	3.5050	3.5050	3.5050		4.8070	2.4911	2.5104	2.4911	2.5104	2.4911	2.5104	4.2063	4.1617	4.2063	4.1617	4.2063	4.1617
H10	3.7087	1.0983	3.5050	3.5050	3.5050	2.1803	2.1803	2.1803	4.8070		4.2063	4.1617	4.2063	4.1617	4.2063	4.1617	2.4911	2.5104	2.4911	2.5104	2.4911	2.5104
H11	2.1810	3.3159	1.0981	2.7896	3.4844	2.2088	3.9714	3.4221	2.4911	4.2063		1.7603	3.7728	2.5669	3.7728	4.3262	2.9132	2.3432	4.9361	4.3910	3.5706	4.4794
H12	2.1786	3.2755	1.0983	3.4837	2.7572	2.2083	3.3178	3.9791	2.5104	4.1617	1.7603		4.3262	3.7633	2.5669	3.7633	2.3432	2.9467	4.3910	3.3758	4.4794	4.8996
H13	2.1810	3.3159	3.4844	1.0981	2.7896	3.9714	3.4221	2.2088	2.4911	4.2063	3.7728	4.3262		1.7603	3.7728	2.5669	4.9361	4.3910	3.5706	4.4794	2.9132	2.3432
H14	2.1786	3.2755	2.7572	1.0983	3.4837	3.3178	3.9791	2.2083	2.5104	4.1617	2.5669	3.7633	1.7603		4.3262	3.7633	4.3910	3.3758	4.4794	4.8996	2.3432	2.9467
H15	2.1810	3.3159	2.7896	3.4844	1.0981	3.4221	2.2088	3.9714	2.4911	4.2063	3.7728	2.5669	3.7728	4.3262		1.7603	3.5706	4.4794	2.9132	2.3432	4.9361	4.3910
H16	2.1786	3.2755	3.4837	2.7572	1.0983	3.9791	2.2083	3.3178	2.5104	4.1617	4.3262	3.7633	2.5669	3.7633	1.7603		4.4794	4.8996	2.3432	2.9467	4.3910	3.3758
H17	3.3159	2.1810	2.2088	3.9714	3.4221	1.0981	2.7896	3.4844	4.2063	2.4911	2.9132	2.3432	4.9361	4.3910	3.5706	4.4794		1.7603	3.7728	2.5669	3.7728	4.3262
H18	3.2755	2.1786	2.2083	3.3178	3.9791	1.0983	3.4837	2.7572	4.1617	2.5104	2.3432	2.9467	4.3910	3.3758	4.4794	4.8996	1.7603		4.3262	3.7633	2.5669	3.7633
H19	3.3159	2.1810	3.9714	3.4221	2.2088	3.4844	1.0981	2.7896	4.2063	2.4911	4.9361	4.3910	3.5706	4.4794	2.9132	2.3432	3.7728	4.3262		1.7603	3.7728	2.5669
H20	3.2755	2.1786	3.3178	3.9791	2.2083	2.7572	1.0983	3.4837	4.1617	2.5104	4.3910	3.3758	4.4794	4.8996	2.3432	2.9467	2.5669	3.7633	1.7603		4.3262	3.7633
H21	3.3159	2.1810	3.4221	2.2088	3.9714	2.7896	3.4844	1.0981	4.2063	2.4911	3.5706	4.4794	2.9132	2.3432	4.9361	4.3910	3.7728	2.5669	3.7728	4.3262		1.7603
H22	3.2755	2.1786	3.9791	2.2083	3.3178	3.4837	2.7572	1.0983	4.1617	2.5104	4.4794	4.8996	2.3432	2.9467	4.3910	3.3758	4.3262	3.7633	2.5669	3.7633	1.7603

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	109.646	C1	C3	H11	109.742
C1	C3	H12	109.539	C1	C4	C8	109.646
C1	C4	H13	109.741	C1	C4	H14	109.539
C1	C5	C7	109.646	C1	C5	H15	109.742
C1	C5	H17	72.906	C2	C6	C3	109.646
C2	C6	H17	109.742	C2	C6	H18	109.539
C2	C7	C5	109.646	C2	C7	H19	109.741
C2	C7	H20	109.539	C2	C8	C4	109.646
C2	C8	H21	109.742	C2	C8	H22	109.540
C3	C1	C4	109.265	C3	C1	C5	109.265
C3	C1	H9	109.677	C3	C6	H17	110.692
C3	C6	H18	110.640	C4	C1	C5	109.265
C4	C1	H9	109.677	C4	C8	H21	110.692
C4	C8	H22	110.640	C5	C1	H9	109.677
C5	C7	H19	110.692	C5	C7	H20	110.640
C6	C2	C7	109.265	C6	C2	C8	109.265
C6	C2	H10	109.677	C6	C3	H11	110.692
C6	C3	H12	110.640	C7	C2	C8	109.265
C7	C2	H10	109.677	C7	C5	H15	110.692
C7	C5	H16	110.640	C8	C2	H10	109.677
C8	C4	H13	110.692	C8	C4	H14	110.640
H11	C3	H12	106.531	H13	C4	H14	106.531
H15	C5	H16	106.531	H17	C6	H18	106.531
H19	C7	H20	106.531	H21	C8	H22	106.531

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.037
2	C	0.037
3	C	-0.156
4	C	-0.156
5	C	-0.156
6	C	-0.156
7	C	-0.156
8	C	-0.156
9	H	0.052
10	H	0.052
11	H	0.064
12	H	0.063
13	H	0.064
14	H	0.063
15	H	0.064
16	H	0.063
17	H	0.064
18	H	0.063
19	H	0.064
20	H	0.063
21	H	0.064
22	H	0.063

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	-52.891	0.000	0.000
y	0.000	-52.891	0.000
z	0.000	0.000	-53.023

Traceless
	x	y	z
x	0.066	0.000	0.000
y	0.000	0.066	0.000
z	0.000	0.000	-0.133

Polar
3z²-r²	-0.266
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	13.288	0.000	0.000
y	0.000	13.289	0.000
z	0.000	0.000	13.381

<r²> (average value of r²) Å²

<r²>	237.037
(<r²>)^1/2	15.396

Conformer 2 (D3)

Jump to S1C1

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-313.194189
Energy at 298.15K	-313.211349
HF Energy	-313.194189
Nuclear repulsion energy	409.333318

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2974	2965	0.00
2	A₁	2963	2954	0.00
3	A₁	2949	2940	0.00
4	A₁	1491	1486	0.00
5	A₁	1311	1307	0.00
6	A₁	1232	1228	0.00
7	A₁	991	988	0.00
8	A₁	908	905	0.00
9	A₁	759	756	0.00
10	A₁	617	615	0.00
11	A₁	80	80	0.00
12	A₂	2986	2977	1.44
13	A₂	2963	2954	204.33
14	A₂	2941	2933	14.08
15	A₂	1468	1464	1.83
16	A₂	1339	1335	0.75
17	A₂	1109	1105	0.00
18	A₂	967	964	1.29
19	A₂	783	780	0.01
20	A₂	767	765	0.69
21	E	2993	2984	113.74
21	E	2993	2984	113.79
22	E	2967	2958	5.05
22	E	2967	2958	5.05
23	E	2956	2947	89.38
23	E	2956	2947	89.42
24	E	2944	2936	0.46
24	E	2944	2936	0.46
25	E	1470	1466	6.60
25	E	1470	1466	6.58
26	E	1454	1450	0.02
26	E	1454	1450	0.02
27	E	1349	1344	0.10
27	E	1349	1344	0.10
28	E	1314	1310	0.00
28	E	1314	1310	0.00
29	E	1298	1294	0.01
29	E	1298	1294	0.01
30	E	1252	1248	3.05
30	E	1252	1248	3.05
31	E	1223	1220	0.02
31	E	1223	1220	0.02
32	E	1135	1131	0.01
32	E	1135	1131	0.01
33	E	1089	1086	0.01
33	E	1089	1086	0.01
34	E	1010	1007	0.01
34	E	1010	1007	0.01
35	E	928	926	0.00
35	E	928	926	0.00
36	E	840	838	1.93
36	E	840	838	1.93
37	E	805	802	0.21
37	E	805	802	0.21
38	E	496	495	0.00
38	E	496	495	0.00
39	E	368	367	0.04
39	E	368	367	0.04
40	E	275	274	0.00
40	E	275	274	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43962.0 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 43830.1 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 BLYP/cc-pVTZ

A	B	C
0.08007	0.07713	0.07713

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

Geometric Data calculated at BLYP/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	-0.104	1.440	0.770
C4	1.299	-0.630	0.770
C5	-1.196	-0.810	0.770
C6	0.104	1.440	-0.770
C7	-1.299	-0.630	-0.770
C8	1.196	-0.810	-0.770
H9	0.000	0.000	2.407
H10	0.000	0.000	-2.407
H11	0.738	2.042	1.177
H12	-1.042	1.941	1.208
H13	1.399	-1.660	1.177
H14	2.202	-0.068	1.208
H15	-2.137	-0.382	1.177
H16	-1.160	-1.873	1.208
H17	-0.738	2.042	-1.177
H18	1.042	1.941	-1.208
H19	-1.399	-1.660	-1.177
H20	-2.202	-0.068	-1.208
H21	2.137	-0.382	-1.177
H22	1.160	-1.873	-1.208

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		2.5921	1.5370	1.5370	1.5370	2.5209	2.5209	2.5209	1.1105	3.7026	2.1745	2.2051	2.1745	2.2051	2.1745	2.2051	3.2912	3.3350	3.2912	3.3350	3.2912	3.3350
C2	2.5921		2.5209	2.5209	2.5209	1.5370	1.5370	1.5370	3.7026	1.1105	3.2912	3.3350	3.2912	3.3350	3.2912	3.3350	2.1745	2.2051	2.1745	2.2051	2.1745	2.2051
C3	1.5370	2.5209		2.5014	2.5014	1.5542	2.8442	3.0210	2.1826	3.4896	1.1119	1.1498	3.4697	2.7903	2.7608	3.5052	2.1346	2.3398	3.8839	3.2543	3.4838	4.0606
C4	1.5370	2.5209	2.5014		2.5014	2.8442	3.0210	1.5542	2.1826	3.4896	2.7608	3.5052	1.1119	1.1498	3.4697	2.7903	3.8839	3.2543	3.4838	4.0606	2.1346	2.3398
C5	1.5370	2.5209	2.5014	2.5014		3.0210	1.5542	2.8442	2.1826	3.4896	3.4697	2.7903	2.7608	3.5052	1.1119	1.1498	3.4838	4.0606	2.1346	2.3398	3.8839	3.2543
C6	2.5209	1.5370	1.5542	2.8442	3.0210		2.5014	2.5014	3.4896	2.1826	2.1346	2.3398	3.8839	3.2543	3.4838	4.0606	1.1119	1.1498	3.4697	2.7903	2.7608	3.5052
C7	2.5209	1.5370	2.8442	3.0210	1.5542	2.5014		2.5014	3.4896	2.1826	3.8839	3.2543	3.4838	4.0606	2.1346	2.3398	2.7608	3.5052	1.1119	1.1498	3.4697	2.7903
C8	2.5209	1.5370	3.0210	1.5542	2.8442	2.5014	2.5014		3.4896	2.1826	3.4838	4.0606	2.1346	2.3398	3.8839	3.2543	3.4697	2.7903	2.7608	3.5052	1.1119	1.1498
H9	1.1105	3.7026	2.1826	2.1826	2.1826	3.4896	3.4896	3.4896		4.8132	2.4951	2.5084	2.4951	2.5084	2.4951	2.5084	4.1903	4.2327	4.1903	4.2327	4.1903	4.2327
H10	3.7026	1.1105	3.4896	3.4896	3.4896	2.1826	2.1826	2.1826	4.8132		4.1903	4.2327	4.1903	4.2327	4.1903	4.2327	2.4951	2.5084	2.4951	2.5084	2.4951	2.5084
H11	2.1745	3.2912	1.1119	2.7608	3.4697	2.1346	3.8839	3.4838	2.4951	4.1903		1.7830	3.7607	2.5687	3.7607	4.3510	2.7790	2.4062	4.8803	4.3342	3.6576	4.6036
H12	2.2051	3.3350	1.1498	3.5052	2.7903	2.3398	3.2543	4.0606	2.5084	4.2327	1.7830		4.3510	3.8162	2.5687	3.8162	2.4062	3.1898	4.3342	3.3493	4.6036	5.0231
H13	2.1745	3.2912	3.4697	1.1119	2.7608	3.8839	3.4838	2.1346	2.4951	4.1903	3.7607	4.3510		1.7830	3.7607	2.5687	4.8803	4.3342	3.6576	4.6036	2.7790	2.4062
H14	2.2051	3.3350	2.7903	1.1498	3.5052	3.2543	4.0606	2.3398	2.5084	4.2327	2.5687	3.8162	1.7830		4.3510	3.8162	4.3342	3.3493	4.6036	5.0231	2.4062	3.1898
H15	2.1745	3.2912	2.7608	3.4697	1.1119	3.4838	2.1346	3.8839	2.4951	4.1903	3.7607	2.5687	3.7607	4.3510		1.7830	3.6576	4.6036	2.7790	2.4062	4.8803	4.3342
H16	2.2051	3.3350	3.5052	2.7903	1.1498	4.0606	2.3398	3.2543	2.5084	4.2327	4.3510	3.8162	2.5687	3.8162	1.7830		4.6036	5.0231	2.4062	3.1898	4.3342	3.3493
H17	3.2912	2.1745	2.1346	3.8839	3.4838	1.1119	2.7608	3.4697	4.1903	2.4951	2.7790	2.4062	4.8803	4.3342	3.6576	4.6036		1.7830	3.7607	2.5687	3.7607	4.3510
H18	3.3350	2.2051	2.3398	3.2543	4.0606	1.1498	3.5052	2.7903	4.2327	2.5084	2.4062	3.1898	4.3342	3.3493	4.6036	5.0231	1.7830		4.3510	3.8162	2.5687	3.8162
H19	3.2912	2.1745	3.8839	3.4838	2.1346	3.4697	1.1119	2.7608	4.1903	2.4951	4.8803	4.3342	3.6576	4.6036	2.7790	2.4062	3.7607	4.3510		1.7830	3.7607	2.5687
H20	3.3350	2.2051	3.2543	4.0606	2.3398	2.7903	1.1498	3.5052	4.2327	2.5084	4.3342	3.3493	4.6036	5.0231	2.4062	3.1898	2.5687	3.8162	1.7830		4.3510	3.8162
H21	3.2912	2.1745	3.4838	2.1346	3.8839	2.7608	3.4697	1.1119	4.1903	2.4951	3.6576	4.6036	2.7790	2.4062	4.8803	4.3342	3.7607	2.5687	3.7607	4.3510		1.7830
H22	3.3350	2.2051	4.0606	2.3398	3.2543	3.5052	2.7903	1.1498	4.2327	2.5084	4.6036	5.0231	2.4062	3.1898	4.3342	3.3493	4.3510	3.8162	2.5687	3.8162	1.7830

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	109.273	C1	C3	H11	109.300
C1	C3	H12	109.466	C1	C4	C8	109.273
C1	C4	H13	109.300	C1	C4	H14	109.466
C1	C5	C7	109.273	C1	C5	H15	109.300
C1	C5	H17	69.973	C2	C6	C3	109.273
C2	C6	H17	109.300	C2	C6	H18	109.466
C2	C7	C5	109.273	C2	C7	H19	109.300
C2	C7	H20	109.466	C2	C8	C4	109.273
C2	C8	H21	109.300	C2	C8	H22	109.466
C3	C1	C4	108.928	C3	C1	C5	108.928
C3	C1	H9	110.009	C3	C6	H17	105.171
C3	C6	H18	119.080	C4	C1	C5	108.928
C4	C1	H9	110.009	C4	C8	H21	105.171
C4	C8	H22	119.080	C5	C1	H9	110.009
C5	C7	H19	105.171	C5	C7	H20	119.080
C6	C2	C7	108.928	C6	C2	C8	108.928
C6	C2	H10	110.009	C6	C3	H11	105.171
C6	C3	H12	119.080	C7	C2	C8	108.928
C7	C2	H10	110.009	C7	C5	H15	105.171
C7	C5	H16	119.080	C8	C2	H10	110.009
C8	C4	H13	105.171	C8	C4	H14	119.080
H11	C3	H12	104.046	H13	C4	H14	104.046
H15	C5	H16	104.046	H17	C6	H18	104.046
H19	C7	H20	104.046	H21	C8	H22	104.046

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.037
2	C	0.037
3	C	-0.156
4	C	-0.156
5	C	-0.156
6	C	-0.156
7	C	-0.156
8	C	-0.156
9	H	0.052
10	H	0.052
11	H	0.064
12	H	0.063
13	H	0.064
14	H	0.063
15	H	0.064
16	H	0.063
17	H	0.064
18	H	0.063
19	H	0.064
20	H	0.063
21	H	0.064
22	H	0.063

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	-52.890	0.000	0.000
y	0.000	-52.890	0.000
z	0.000	0.000	-53.024

Traceless
	x	y	z
x	0.067	0.000	0.000
y	0.000	0.067	0.000
z	0.000	0.000	-0.134

Polar
3z²-r²	-0.267
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	13.288	0.000	0.000
y	0.000	13.289	0.000
z	0.000	0.000	13.382

<r²> (average value of r²) Å²

<r²>	237.036
(<r²>)^1/2	15.396

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

using model chemistry: BLYP/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: BLYP/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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