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/6-31G*

	hartrees
Energy at 0K	-313.078586
Energy at 298.15K	-313.095687
HF Energy	-313.078586
Nuclear repulsion energy	407.916165

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2981	2957	0.00
2	A₁	2975	2951	0.00
3	A₁	2954	2930	0.00
4	A₁	1514	1502	0.00
5	A₁	1332	1321	0.00
6	A₁	1238	1228	0.00
7	A₁	1002	994	0.00
8	A₁	911	903	0.00
9	A₁	765	759	0.00
10	A₁	619	614	0.00
11	A₁	79	79	0.00
12	A₂	2997	2973	0.92
13	A₂	2968	2944	220.65
14	A₂	2948	2924	7.90
15	A₂	1491	1479	0.16
16	A₂	1354	1343	5.50
17	A₂	1116	1107	0.00
18	A₂	969	961	0.58
19	A₂	787	780	0.00
20	A₂	773	767	0.14
21	E	3005	2980	117.10
21	E	3005	2980	117.06
22	E	2979	2955	1.88
22	E	2979	2955	1.88
23	E	2963	2939	89.32
23	E	2963	2939	89.28
24	E	2951	2927	0.32
24	E	2951	2927	0.32
25	E	1494	1481	3.57
25	E	1494	1481	3.57
26	E	1476	1464	0.01
26	E	1476	1464	0.01
27	E	1363	1352	1.86
27	E	1363	1352	1.86
28	E	1323	1312	0.01
28	E	1323	1312	0.01
29	E	1312	1301	0.01
29	E	1312	1301	0.01
30	E	1268	1258	2.24
30	E	1268	1258	2.24
31	E	1233	1223	0.01
31	E	1233	1223	0.01
32	E	1144	1134	0.01
32	E	1144	1134	0.01
33	E	1095	1087	0.01
33	E	1095	1087	0.01
34	E	1025	1016	0.00
34	E	1025	1016	0.00
35	E	936	929	0.00
35	E	936	929	0.00
36	E	849	843	1.30
36	E	849	843	1.29
37	E	811	805	0.49
37	E	811	805	0.49
38	E	497	493	0.00
38	E	497	493	0.00
39	E	366	363	0.05
39	E	366	363	0.05
40	E	275	273	0.00
40	E	275	273	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44247.3 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 43888.9 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 BLYP/6-31G*

A	B	C
0.07957	0.07663	0.07663

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

Geometric Data calculated at BLYP/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.299
C2	0.000	0.000	-1.299
C3	-0.103	1.443	0.772
C4	1.301	-0.632	0.772
C5	-1.198	-0.811	0.772
C6	0.103	1.443	-0.772
C7	-1.301	-0.632	-0.772
C8	1.198	-0.811	-0.772
H9	0.000	0.000	2.413
H10	0.000	0.000	-2.413
H11	0.741	2.046	1.181
H12	-1.043	1.945	1.208
H13	1.401	-1.665	1.181
H14	2.206	-0.069	1.208
H15	-2.142	-0.381	1.181
H16	-1.163	-1.876	1.208
H17	-0.741	2.046	-1.181
H18	1.043	1.945	-1.208
H19	-1.401	-1.665	-1.181
H20	-2.206	-0.069	-1.208
H21	2.142	-0.381	-1.181
H22	1.163	-1.876	-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		2.5981	1.5400	1.5400	1.5400	2.5262	2.5262	2.5262	1.1137	3.7118	2.1792	2.2093	2.1792	2.2093	2.1792	2.2093	3.2991	3.3408	3.2991	3.3408	3.2991	3.3408
C2	2.5981		2.5262	2.5262	2.5262	1.5400	1.5400	1.5400	3.7118	1.1137	3.2991	3.3408	3.2991	3.3408	3.2991	3.3408	2.1792	2.2093	2.1792	2.2093	2.1792	2.2093
C3	1.5400	2.5262		2.5061	2.5061	1.5572	2.8505	3.0261	2.1878	3.4977	1.1149	1.1517	3.4770	2.7952	2.7667	3.5118	2.1406	2.3425	3.8931	3.2608	3.4905	4.0673
C4	1.5400	2.5262	2.5061		2.5061	2.8505	3.0261	1.5572	2.1878	3.4977	2.7667	3.5118	1.1149	1.1517	3.4770	2.7952	3.8931	3.2608	3.4905	4.0673	2.1406	2.3425
C5	1.5400	2.5262	2.5061	2.5061		3.0261	1.5572	2.8505	2.1878	3.4977	3.4770	2.7952	2.7667	3.5118	1.1149	1.1517	3.4905	4.0673	2.1406	2.3425	3.8931	3.2608
C6	2.5262	1.5400	1.5572	2.8505	3.0261		2.5061	2.5061	3.4977	2.1878	2.1406	2.3425	3.8931	3.2608	3.4905	4.0673	1.1149	1.1517	3.4770	2.7952	2.7667	3.5118
C7	2.5262	1.5400	2.8505	3.0261	1.5572	2.5061		2.5061	3.4977	2.1878	3.8931	3.2608	3.4905	4.0673	2.1406	2.3425	2.7667	3.5118	1.1149	1.1517	3.4770	2.7952
C8	2.5262	1.5400	3.0261	1.5572	2.8505	2.5061	2.5061		3.4977	2.1878	3.4905	4.0673	2.1406	2.3425	3.8931	3.2608	3.4770	2.7952	2.7667	3.5118	1.1149	1.1517
H9	1.1137	3.7118	2.1878	2.1878	2.1878	3.4977	3.4977	3.4977		4.8254	2.5005	2.5146	2.5005	2.5146	2.5005	2.5146	4.2009	4.2410	4.2009	4.2410	4.2009	4.2410
H10	3.7118	1.1137	3.4977	3.4977	3.4977	2.1878	2.1878	2.1878	4.8254		4.2009	4.2410	4.2009	4.2410	4.2009	4.2410	2.5005	2.5146	2.5005	2.5146	2.5005	2.5146
H11	2.1792	3.2991	1.1149	2.7667	3.4770	2.1406	3.8931	3.4905	2.5005	4.2009		1.7870	3.7689	2.5736	3.7689	4.3599	2.7879	2.4104	4.8923	4.3439	3.6651	4.6119
H12	2.2093	3.3408	1.1517	3.5118	2.7952	2.3425	3.2608	4.0673	2.5146	4.2410	1.7870		4.3599	3.8235	2.5736	3.8235	2.4104	3.1928	4.3439	3.3548	4.6119	5.0313
H13	2.1792	3.2991	3.4770	1.1149	2.7667	3.8931	3.4905	2.1406	2.5005	4.2009	3.7689	4.3599		1.7870	3.7689	2.5736	4.8923	4.3439	3.6651	4.6119	2.7879	2.4104
H14	2.2093	3.3408	2.7952	1.1517	3.5118	3.2608	4.0673	2.3425	2.5146	4.2410	2.5736	3.8235	1.7870		4.3599	3.8235	4.3439	3.3548	4.6119	5.0313	2.4104	3.1928
H15	2.1792	3.2991	2.7667	3.4770	1.1149	3.4905	2.1406	3.8931	2.5005	4.2009	3.7689	2.5736	3.7689	4.3599		1.7870	3.6651	4.6119	2.7879	2.4104	4.8923	4.3439
H16	2.2093	3.3408	3.5118	2.7952	1.1517	4.0673	2.3425	3.2608	2.5146	4.2410	4.3599	3.8235	2.5736	3.8235	1.7870		4.6119	5.0313	2.4104	3.1928	4.3439	3.3548
H17	3.2991	2.1792	2.1406	3.8931	3.4905	1.1149	2.7667	3.4770	4.2009	2.5005	2.7879	2.4104	4.8923	4.3439	3.6651	4.6119		1.7870	3.7689	2.5736	3.7689	4.3599
H18	3.3408	2.2093	2.3425	3.2608	4.0673	1.1517	3.5118	2.7952	4.2410	2.5146	2.4104	3.1928	4.3439	3.3548	4.6119	5.0313	1.7870		4.3599	3.8235	2.5736	3.8235
H19	3.2991	2.1792	3.8931	3.4905	2.1406	3.4770	1.1149	2.7667	4.2009	2.5005	4.8923	4.3439	3.6651	4.6119	2.7879	2.4104	3.7689	4.3599		1.7870	3.7689	2.5736
H20	3.3408	2.2093	3.2608	4.0673	2.3425	2.7952	1.1517	3.5118	4.2410	2.5146	4.3439	3.3548	4.6119	5.0313	2.4104	3.1928	2.5736	3.8235	1.7870		4.3599	3.8235
H21	3.2991	2.1792	3.4905	2.1406	3.8931	2.7667	3.4770	1.1149	4.2009	2.5005	3.6651	4.6119	2.7879	2.4104	4.8923	4.3439	3.7689	2.5736	3.7689	4.3599		1.7870
H22	3.3408	2.2093	4.0673	2.3425	3.2608	3.5118	2.7952	1.1517	4.2410	2.5146	4.6119	5.0313	2.4104	3.1928	4.3439	3.3548	4.3599	3.8235	2.5736	3.8235	1.7870

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	109.300	C1	C3	H11	109.287
C1	C3	H12	109.483	C1	C4	C8	109.300
C1	C4	H13	109.287	C1	C4	H14	109.483
C1	C5	C7	109.300	C1	C5	H15	109.287
C1	C5	H17	70.035	C2	C6	C3	109.300
C2	C6	H17	109.287	C2	C6	H18	109.483
C2	C7	C5	109.300	C2	C7	H19	109.287
C2	C7	H20	109.483	C2	C8	C4	109.300
C2	C8	H21	109.287	C2	C8	H22	109.483
C3	C1	C4	108.912	C3	C1	C5	108.912
C3	C1	H9	110.024	C3	C6	H17	105.267
C3	C6	H18	118.949	C4	C1	C5	108.912
C4	C1	H9	110.024	C4	C8	H21	105.267
C4	C8	H22	118.949	C5	C1	H9	110.024
C5	C7	H19	105.267	C5	C7	H20	118.949
C6	C2	C7	108.912	C6	C2	C8	108.912
C6	C2	H10	110.024	C6	C3	H11	105.267
C6	C3	H12	118.949	C7	C2	C8	108.912
C7	C2	H10	110.024	C7	C5	H15	105.267
C7	C5	H16	118.949	C8	C2	H10	110.024
C8	C4	H13	105.267	C8	C4	H14	118.949
H11	C3	H12	104.059	H13	C4	H14	104.059
H15	C5	H16	104.059	H17	C6	H18	104.059
H19	C7	H20	104.059	H21	C8	H22	104.059

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.045
2	C	-0.045
3	C	-0.235
4	C	-0.235
5	C	-0.235
6	C	-0.235
7	C	-0.235
8	C	-0.235
9	H	0.087
10	H	0.087
11	H	0.111
12	H	0.110
13	H	0.111
14	H	0.110
15	H	0.111
16	H	0.110
17	H	0.111
18	H	0.110
19	H	0.111
20	H	0.110
21	H	0.111
22	H	0.110

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	-51.652	0.000	0.000
y	0.000	-51.652	0.000
z	0.000	0.000	-51.882

Traceless
	x	y	z
x	0.115	0.000	0.000
y	0.000	0.115	0.000
z	0.000	0.000	-0.230

Polar
3z²-r²	-0.459
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	11.759	0.000	0.000
y	0.000	11.760	0.000
z	0.000	0.000	11.754

<r²> (average value of r²) Å²

<r²>	237.672
(<r²>)^1/2	15.417

Conformer 2 (D3)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-313.078586
Energy at 298.15K	-313.095687
HF Energy	-313.078586
Nuclear repulsion energy	407.918327

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2981	2957	0.00
2	A₁	2975	2950	0.00
3	A₁	2954	2930	0.00
4	A₁	1514	1502	0.00
5	A₁	1332	1321	0.00
6	A₁	1239	1228	0.00
7	A₁	1002	994	0.00
8	A₁	911	903	0.00
9	A₁	765	759	0.00
10	A₁	619	614	0.00
11	A₁	79	79	0.00
12	A₂	2997	2973	0.95
13	A₂	2968	2944	220.77
14	A₂	2948	2924	7.78
15	A₂	1491	1479	0.16
16	A₂	1354	1343	5.50
17	A₂	1116	1107	0.00
18	A₂	969	961	0.57
19	A₂	787	780	0.00
20	A₂	773	767	0.14
21	E	3005	2980	117.10
21	E	3005	2980	117.05
22	E	2979	2955	1.93
22	E	2979	2955	1.93
23	E	2963	2939	89.27
23	E	2963	2939	89.23
24	E	2951	2927	0.32
24	E	2951	2927	0.32
25	E	1494	1481	3.57
25	E	1494	1481	3.57
26	E	1476	1464	0.01
26	E	1476	1464	0.01
27	E	1363	1352	1.86
27	E	1363	1352	1.86
28	E	1323	1312	0.01
28	E	1323	1312	0.01
29	E	1312	1301	0.01
29	E	1312	1301	0.01
30	E	1268	1258	2.24
30	E	1268	1258	2.24
31	E	1233	1223	0.01
31	E	1233	1223	0.01
32	E	1144	1134	0.01
32	E	1144	1134	0.01
33	E	1095	1087	0.01
33	E	1095	1087	0.01
34	E	1025	1016	0.00
34	E	1025	1016	0.00
35	E	936	929	0.00
35	E	936	929	0.00
36	E	850	843	1.30
36	E	849	843	1.29
37	E	811	805	0.49
37	E	811	805	0.49
38	E	497	493	0.00
38	E	497	493	0.00
39	E	366	363	0.05
39	E	366	363	0.05
40	E	275	273	0.00
40	E	275	273	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44247.7 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 43889.3 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 BLYP/6-31G*

A	B	C
0.07957	0.07664	0.07664

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

Geometric Data calculated at BLYP/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.310
C2	0.000	0.000	-1.310
C3	-0.028	1.463	0.786
C4	1.281	-0.707	0.786
C5	-1.253	-0.756	0.786
C6	0.028	1.463	-0.786
C7	-1.281	-0.707	-0.786
C8	1.253	-0.756	-0.786
H9	0.000	0.000	2.415
H10	0.000	0.000	-2.415
H11	0.821	2.028	1.208
H12	-0.944	1.965	1.143
H13	1.346	-1.725	1.208
H14	2.174	-0.165	1.143
H15	-2.167	-0.303	1.208
H16	-1.230	-1.800	1.143
H17	-0.821	2.028	-1.208
H18	0.944	1.965	-1.143
H19	-1.346	-1.725	-1.208
H20	-2.174	-0.165	-1.143
H21	2.167	-0.303	-1.208
H22	1.230	-1.800	-1.143

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		2.6208	1.5547	1.5547	1.5547	2.5563	2.5563	2.5563	1.1042	3.7250	2.1903	2.1868	2.1903	2.1868	2.1903	2.1868	3.3359	3.2825	3.3359	3.2825	3.3359	3.2825
C2	2.6208		2.5563	2.5563	2.5563	1.5547	1.5547	1.5547	3.7250	1.1042	3.3359	3.2825	3.3359	3.2825	3.3359	3.2825	2.1903	2.1868	2.1903	2.1868	2.1903	2.1868
C3	1.5547	2.5563		2.5348	2.5348	1.5721	2.9579	3.0059	2.1899	3.5189	1.1038	1.1041	3.4973	2.7623	2.8056	3.4962	2.2183	2.2177	3.9843	3.3132	3.4513	3.9943
C4	1.5547	2.5563	2.5348		2.5348	2.9579	3.0059	1.5721	2.1899	3.5189	2.8056	3.4962	1.1038	1.1041	3.4973	2.7623	3.9843	3.3132	3.4513	3.9943	2.2183	2.2177
C5	1.5547	2.5563	2.5348	2.5348		3.0059	1.5721	2.9579	2.1899	3.5189	3.4973	2.7623	2.8056	3.4962	1.1038	1.1041	3.4513	3.9943	2.2183	2.2177	3.9843	3.3132
C6	2.5563	1.5547	1.5721	2.9579	3.0059		2.5348	2.5348	3.5189	2.1899	2.2183	2.2177	3.9843	3.3132	3.4513	3.9943	1.1038	1.1041	3.4973	2.7623	2.8056	3.4962
C7	2.5563	1.5547	2.9579	3.0059	1.5721	2.5348		2.5348	3.5189	2.1899	3.9843	3.3132	3.4513	3.9943	2.2183	2.2177	2.8056	3.4962	1.1038	1.1041	3.4973	2.7623
C8	2.5563	1.5547	3.0059	1.5721	2.9579	2.5348	2.5348		3.5189	2.1899	3.4513	3.9943	2.2183	2.2177	3.9843	3.3132	3.4973	2.7623	2.8056	3.4962	1.1038	1.1041
H9	1.1042	3.7250	2.1899	2.1899	2.1899	3.5189	3.5189	3.5189		4.8292	2.4987	2.5240	2.4987	2.5240	2.4987	2.5240	4.2319	4.1729	4.2319	4.1729	4.2319	4.1729
H10	3.7250	1.1042	3.5189	3.5189	3.5189	2.1899	2.1899	2.1899	4.8292		4.2319	4.1729	4.2319	4.1729	4.2319	4.1729	2.4987	2.5240	2.4987	2.5240	2.4987	2.5240
H11	2.1903	3.3359	1.1038	2.8056	3.4973	2.2183	3.9843	3.4513	2.4987	4.2319		1.7673	3.7896	2.5779	3.7896	4.3437	2.9208	2.3551	4.9614	4.3942	3.6166	4.5113
H12	2.1868	3.2825	1.1041	3.4962	2.7623	2.2177	3.3132	3.9943	2.5240	4.1729	1.7673		4.3437	3.7766	2.5779	3.7766	2.3551	2.9654	4.3942	3.3588	4.5113	4.9129
H13	2.1903	3.3359	3.4973	1.1038	2.8056	3.9843	3.4513	2.2183	2.4987	4.2319	3.7896	4.3437		1.7673	3.7896	2.5779	4.9614	4.3942	3.6166	4.5113	2.9208	2.3551
H14	2.1868	3.2825	2.7623	1.1041	3.4962	3.3132	3.9943	2.2177	2.5240	4.1729	2.5779	3.7766	1.7673		4.3437	3.7766	4.3942	3.3588	4.5113	4.9129	2.3551	2.9654
H15	2.1903	3.3359	2.8056	3.4973	1.1038	3.4513	2.2183	3.9843	2.4987	4.2319	3.7896	2.5779	3.7896	4.3437		1.7673	3.6166	4.5113	2.9208	2.3551	4.9614	4.3942
H16	2.1868	3.2825	3.4962	2.7623	1.1041	3.9943	2.2177	3.3132	2.5240	4.1729	4.3437	3.7766	2.5779	3.7766	1.7673		4.5113	4.9129	2.3551	2.9654	4.3942	3.3588
H17	3.3359	2.1903	2.2183	3.9843	3.4513	1.1038	2.8056	3.4973	4.2319	2.4987	2.9208	2.3551	4.9614	4.3942	3.6166	4.5113		1.7673	3.7896	2.5779	3.7896	4.3437
H18	3.2825	2.1868	2.2177	3.3132	3.9943	1.1041	3.4962	2.7623	4.1729	2.5240	2.3551	2.9654	4.3942	3.3588	4.5113	4.9129	1.7673		4.3437	3.7766	2.5779	3.7766
H19	3.3359	2.1903	3.9843	3.4513	2.2183	3.4973	1.1038	2.8056	4.2319	2.4987	4.9614	4.3942	3.6166	4.5113	2.9208	2.3551	3.7896	4.3437		1.7673	3.7896	2.5779
H20	3.2825	2.1868	3.3132	3.9943	2.2177	2.7623	1.1041	3.4962	4.1729	2.5240	4.3942	3.3588	4.5113	4.9129	2.3551	2.9654	2.5779	3.7766	1.7673		4.3437	3.7766
H21	3.3359	2.1903	3.4513	2.2183	3.9843	2.8056	3.4973	1.1038	4.2319	2.4987	3.6166	4.5113	2.9208	2.3551	4.9614	4.3942	3.7896	2.5779	3.7896	4.3437		1.7673
H22	3.2825	2.1868	3.9943	2.2177	3.3132	3.4962	2.7623	1.1041	4.1729	2.5240	4.5113	4.9129	2.3551	2.9654	4.3942	3.3588	4.3437	3.7766	2.5779	3.7766	1.7673

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	109.676	C1	C3	H11	109.786
C1	C3	H12	109.500	C1	C4	C8	109.676
C1	C4	H13	109.786	C1	C4	H14	109.500
C1	C5	C7	109.676	C1	C5	H15	109.786
C1	C5	H17	72.650	C2	C6	C3	109.676
C2	C6	H17	109.786	C2	C6	H18	109.500
C2	C7	C5	109.676	C2	C7	H19	109.786
C2	C7	H20	109.500	C2	C8	C4	109.676
C2	C8	H21	109.786	C2	C8	H22	109.500
C3	C1	C4	109.212	C3	C1	C5	109.212
C3	C1	H9	109.729	C3	C6	H17	110.770
C3	C6	H18	110.707	C4	C1	C5	109.212
C4	C1	H9	109.729	C4	C8	H21	110.770
C4	C8	H22	110.707	C5	C1	H9	109.729
C5	C7	H19	110.770	C5	C7	H20	110.707
C6	C2	C7	109.212	C6	C2	C8	109.212
C6	C2	H10	109.729	C6	C3	H11	110.770
C6	C3	H12	110.707	C7	C2	C8	109.212
C7	C2	H10	109.729	C7	C5	H15	110.770
C7	C5	H16	110.707	C8	C2	H10	109.729
C8	C4	H13	110.770	C8	C4	H14	110.707
H11	C3	H12	106.346	H13	C4	H14	106.346
H15	C5	H16	106.346	H17	C6	H18	106.346
H19	C7	H20	106.346	H21	C8	H22	106.346

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.045
2	C	-0.045
3	C	-0.235
4	C	-0.235
5	C	-0.235
6	C	-0.235
7	C	-0.235
8	C	-0.235
9	H	0.087
10	H	0.087
11	H	0.111
12	H	0.110
13	H	0.111
14	H	0.110
15	H	0.111
16	H	0.110
17	H	0.111
18	H	0.110
19	H	0.111
20	H	0.110
21	H	0.111
22	H	0.110

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	-51.653	0.000	0.000
y	0.000	-51.653	0.000
z	0.000	0.000	-51.881

Traceless
	x	y	z
x	0.114	0.000	0.000
y	0.000	0.114	0.000
z	0.000	0.000	-0.228

Polar
3z²-r²	-0.457
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	11.759	0.000	0.000
y	0.000	11.760	0.000
z	0.000	0.000	11.754

<r²> (average value of r²) Å²

<r²>	237.670
(<r²>)^1/2	15.417

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

using model chemistry: BLYP/6-31G*

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/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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