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 wB97X-D/TZVP

	hartrees
Energy at 0K	-313.302159
Energy at 298.15K	-313.319594
HF Energy	-313.302159
Nuclear repulsion energy	414.053739

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3101	2962	0.00
2	A₁	3089	2950	0.00
3	A₁	3066	2928	0.00
4	A₁	1531	1463	0.00
5	A₁	1380	1318	0.00
6	A₁	1277	1220	0.00
7	A₁	1048	1001	0.00
8	A₁	942	899	0.00
9	A₁	807	770	0.00
10	A₁	636	608	0.00
11	A₁	73	69	0.00
12	A₂	3112	2972	17.08
13	A₂	3092	2953	131.09
14	A₂	3055	2917	53.84
15	A₂	1502	1435	4.67
16	A₂	1393	1330	0.21
17	A₂	1159	1107	0.00
18	A₂	1011	966	1.33
19	A₂	819	782	0.86
20	A₂	782	747	0.27
21	E	3118	2977	90.10
21	E	3118	2977	90.03
22	E	3094	2955	15.21
22	E	3094	2955	15.30
23	E	3067	2929	79.35
23	E	3067	2929	79.54
24	E	3056	2919	4.49
24	E	3056	2919	4.48
25	E	1510	1442	11.72
25	E	1510	1442	11.63
26	E	1489	1422	0.27
26	E	1489	1422	0.28
27	E	1395	1332	0.39
27	E	1395	1332	0.40
28	E	1370	1309	0.02
28	E	1370	1309	0.02
29	E	1352	1291	0.01
29	E	1352	1291	0.01
30	E	1319	1260	3.54
30	E	1319	1260	3.56
31	E	1273	1216	0.44
31	E	1273	1215	0.41
32	E	1175	1122	0.06
32	E	1175	1122	0.06
33	E	1130	1079	0.26
33	E	1129	1079	0.26
34	E	1088	1039	0.05
34	E	1088	1039	0.05
35	E	982	937	0.02
35	E	981	937	0.02
36	E	890	850	2.07
36	E	890	850	2.08
37	E	833	796	0.95
37	E	833	796	0.95
38	E	514	491	0.01
38	E	514	490	0.02
39	E	382	364	0.04
39	E	381	364	0.05
40	E	278	265	0.01
40	E	278	265	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45749.7 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 43690.9 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 wB97X-D/TZVP

A	B	C
0.08191	0.07925	0.07925

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.289
C2	0.000	0.000	-1.289
C3	-0.106	1.432	0.766
C4	1.293	-0.625	0.766
C5	-1.188	-0.808	0.766
C6	0.106	1.432	-0.766
C7	-1.293	-0.625	-0.766
C8	1.188	-0.808	-0.766
H9	0.000	0.000	2.396
H10	0.000	0.000	-2.396
H11	0.735	2.032	1.171
H12	-1.042	1.930	1.203
H13	1.392	-1.652	1.171
H14	2.193	-0.063	1.203
H15	-2.127	-0.380	1.171
H16	-1.151	-1.868	1.203
H17	-0.735	2.032	-1.171
H18	1.042	1.930	-1.203
H19	-1.392	-1.652	-1.171
H20	-2.193	-0.063	-1.203
H21	2.127	-0.380	-1.171
H22	1.151	-1.868	-1.203

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		2.5771	1.5285	1.5285	1.5285	2.5065	2.5065	2.5065	1.1071	3.6842	2.1637	2.1954	2.1637	2.1954	2.1637	2.1954	3.2735	3.3194	3.2735	3.3194	3.2735	3.3194
C2	2.5771		2.5065	2.5065	2.5065	1.5285	1.5285	1.5285	3.6842	1.1071	3.2735	3.3194	3.2735	3.3194	3.2735	3.3194	2.1637	2.1954	2.1637	2.1954	2.1637	2.1954
C3	1.5285	2.5065		2.4878	2.4878	1.5459	2.8261	3.0061	2.1725	3.4723	1.1088	1.1469	3.4529	2.7768	2.7446	3.4890	2.1223	2.3323	3.8625	3.2351	3.4668	4.0427
C4	1.5285	2.5065	2.4878		2.4878	2.8261	3.0061	1.5459	2.1725	3.4723	2.7446	3.4890	1.1088	1.1469	3.4529	2.7768	3.8625	3.2351	3.4668	4.0427	2.1223	2.3323
C5	1.5285	2.5065	2.4878	2.4878		3.0061	1.5459	2.8261	2.1725	3.4723	3.4529	2.7768	2.7446	3.4890	1.1088	1.1469	3.4668	4.0427	2.1223	2.3323	3.8625	3.2351
C6	2.5065	1.5285	1.5459	2.8261	3.0061		2.4878	2.4878	3.4723	2.1725	2.1223	2.3323	3.8625	3.2351	3.4668	4.0427	1.1088	1.1469	3.4529	2.7768	2.7446	3.4890
C7	2.5065	1.5285	2.8261	3.0061	1.5459	2.4878		2.4878	3.4723	2.1725	3.8625	3.2351	3.4668	4.0427	2.1223	2.3323	2.7446	3.4890	1.1088	1.1469	3.4529	2.7768
C8	2.5065	1.5285	3.0061	1.5459	2.8261	2.4878	2.4878		3.4723	2.1725	3.4668	4.0427	2.1223	2.3323	3.8625	3.2351	3.4529	2.7768	2.7446	3.4890	1.1088	1.1469
H9	1.1071	3.6842	2.1725	2.1725	2.1725	3.4723	3.4723	3.4723		4.7913	2.4835	2.4971	2.4835	2.4971	2.4835	2.4971	4.1698	4.2143	4.1698	4.2143	4.1698	4.2143
H10	3.6842	1.1071	3.4723	3.4723	3.4723	2.1725	2.1725	2.1725	4.7913		4.1698	4.2143	4.1698	4.2143	4.1698	4.2143	2.4835	2.4971	2.4835	2.4971	2.4835	2.4971
H11	2.1637	3.2735	1.1088	2.7446	3.4529	2.1223	3.8625	3.4668	2.4835	4.1698		1.7797	3.7421	2.5525	3.7421	4.3314	2.7643	2.3954	4.8556	4.3116	3.6383	4.5839
H12	2.1954	3.3194	1.1469	3.4890	2.7768	2.3323	3.2351	4.0427	2.4971	4.2143	1.7797		4.3314	3.7997	2.5525	3.7997	2.3954	3.1825	4.3116	3.3291	4.5839	5.0019
H13	2.1637	3.2735	3.4529	1.1088	2.7446	3.8625	3.4668	2.1223	2.4835	4.1698	3.7421	4.3314		1.7797	3.7421	2.5525	4.8556	4.3116	3.6383	4.5839	2.7643	2.3954
H14	2.1954	3.3194	2.7768	1.1469	3.4890	3.2351	4.0427	2.3323	2.4971	4.2143	2.5525	3.7997	1.7797		4.3314	3.7997	4.3116	3.3291	4.5839	5.0019	2.3954	3.1825
H15	2.1637	3.2735	2.7446	3.4529	1.1088	3.4668	2.1223	3.8625	2.4835	4.1698	3.7421	2.5525	3.7421	4.3314		1.7797	3.6383	4.5839	2.7643	2.3954	4.8556	4.3116
H16	2.1954	3.3194	3.4890	2.7768	1.1469	4.0427	2.3323	3.2351	2.4971	4.2143	4.3314	3.7997	2.5525	3.7997	1.7797		4.5839	5.0019	2.3954	3.1825	4.3116	3.3291
H17	3.2735	2.1637	2.1223	3.8625	3.4668	1.1088	2.7446	3.4529	4.1698	2.4835	2.7643	2.3954	4.8556	4.3116	3.6383	4.5839		1.7797	3.7421	2.5525	3.7421	4.3314
H18	3.3194	2.1954	2.3323	3.2351	4.0427	1.1469	3.4890	2.7768	4.2143	2.4971	2.3954	3.1825	4.3116	3.3291	4.5839	5.0019	1.7797		4.3314	3.7997	2.5525	3.7997
H19	3.2735	2.1637	3.8625	3.4668	2.1223	3.4529	1.1088	2.7446	4.1698	2.4835	4.8556	4.3116	3.6383	4.5839	2.7643	2.3954	3.7421	4.3314		1.7797	3.7421	2.5525
H20	3.3194	2.1954	3.2351	4.0427	2.3323	2.7768	1.1469	3.4890	4.2143	2.4971	4.3116	3.3291	4.5839	5.0019	2.3954	3.1825	2.5525	3.7997	1.7797		4.3314	3.7997
H21	3.2735	2.1637	3.4668	2.1223	3.8625	2.7446	3.4529	1.1088	4.1698	2.4835	3.6383	4.5839	2.7643	2.3954	4.8556	4.3116	3.7421	2.5525	3.7421	4.3314		1.7797
H22	3.3194	2.1954	4.0427	2.3323	3.2351	3.4890	2.7768	1.1469	4.2143	2.4971	4.5839	5.0019	2.3954	3.1825	4.3116	3.3291	4.3314	3.7997	2.5525	3.7997	1.7797

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	109.232	C1	C3	H11	109.214
C1	C3	H12	109.457	C1	C4	C8	109.232
C1	C4	H13	109.214	C1	C4	H14	109.457
C1	C5	C7	109.232	C1	C5	H15	109.214
C1	C5	H17	69.918	C2	C6	C3	109.232
C2	C6	H17	109.214	C2	C6	H18	109.457
C2	C7	C5	109.232	C2	C7	H19	109.214
C2	C7	H20	109.457	C2	C8	C4	109.232
C2	C8	H21	109.214	C2	C8	H22	109.457
C3	C1	C4	108.934	C3	C1	C5	108.934
C3	C1	H9	110.004	C3	C6	H17	104.963
C3	C6	H18	119.284	C4	C1	C5	108.934
C4	C1	H9	110.004	C4	C8	H21	104.963
C4	C8	H22	119.284	C5	C1	H9	110.004
C5	C7	H19	104.963	C5	C7	H20	119.284
C6	C2	C7	108.934	C6	C2	C8	108.934
C6	C2	H10	110.004	C6	C3	H11	104.963
C6	C3	H12	119.284	C7	C2	C8	108.934
C7	C2	H10	110.004	C7	C5	H15	104.963
C7	C5	H16	119.284	C8	C2	H10	110.004
C8	C4	H13	104.963	C8	C4	H14	119.284
H11	C3	H12	104.163	H13	C4	H14	104.163
H15	C5	H16	104.163	H17	C6	H18	104.163
H19	C7	H20	104.163	H21	C8	H22	104.163

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.071
2	C	0.071
3	C	-0.350
4	C	-0.350
5	C	-0.350
6	C	-0.350
7	C	-0.350
8	C	-0.350
9	H	0.170
10	H	0.170
11	H	0.134
12	H	0.136
13	H	0.134
14	H	0.136
15	H	0.134
16	H	0.136
17	H	0.134
18	H	0.136
19	H	0.134
20	H	0.136
21	H	0.134
22	H	0.136

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	-51.690	0.000	0.000
y	0.000	-51.690	0.000
z	0.000	0.000	-51.819

Traceless
	x	y	z
x	0.065	0.000	0.000
y	0.000	0.065	0.000
z	0.000	0.000	-0.129

Polar
3z²-r²	-0.259
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	12.530	0.000	0.002
y	0.000	12.529	0.000
z	0.002	0.000	12.561

<r²> (average value of r²) Å²

<r²>	231.232
(<r²>)^1/2	15.206

Conformer 2 (D3)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-313.302160
Energy at 298.15K	-313.319605
HF Energy	-313.302160
Nuclear repulsion energy	414.071361

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2962	0.00
2	A₁	3089	2950	0.00
3	A₁	3066	2928	0.00
4	A₁	1532	1463	0.00
5	A₁	1380	1318	0.00
6	A₁	1277	1220	0.00
7	A₁	1048	1001	0.00
8	A₁	942	900	0.00
9	A₁	807	770	0.00
10	A₁	636	608	0.00
11	A₁	78	74	0.00
12	A₂	3112	2972	17.70
13	A₂	3092	2953	130.37
14	A₂	3055	2917	53.81
15	A₂	1502	1435	4.67
16	A₂	1393	1330	0.21
17	A₂	1159	1107	0.00
18	A₂	1011	966	1.33
19	A₂	819	782	0.86
20	A₂	782	746	0.27
21	E	3118	2977	89.89
21	E	3118	2977	89.82
22	E	3094	2955	15.67
22	E	3094	2955	15.76
23	E	3067	2929	78.98
23	E	3067	2929	79.17
24	E	3056	2919	4.65
24	E	3056	2919	4.64
25	E	1510	1442	11.72
25	E	1510	1442	11.63
26	E	1489	1422	0.26
26	E	1489	1422	0.27
27	E	1395	1332	0.39
27	E	1395	1332	0.40
28	E	1370	1309	0.02
28	E	1370	1309	0.02
29	E	1352	1291	0.01
29	E	1352	1291	0.01
30	E	1319	1260	3.52
30	E	1319	1260	3.53
31	E	1273	1216	0.46
31	E	1273	1215	0.43
32	E	1175	1122	0.06
32	E	1175	1122	0.06
33	E	1130	1079	0.26
33	E	1129	1079	0.27
34	E	1088	1039	0.05
34	E	1088	1039	0.05
35	E	982	937	0.02
35	E	981	937	0.02
36	E	890	850	2.07
36	E	890	850	2.08
37	E	834	796	0.94
37	E	834	796	0.95
38	E	514	491	0.01
38	E	514	490	0.02
39	E	382	364	0.04
39	E	382	364	0.05
40	E	278	266	0.02
40	E	278	266	0.02

Unscaled Zero Point Vibrational Energy (zpe) 45754.2 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 43695.2 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 wB97X-D/TZVP

A	B	C
0.08191	0.07926	0.07926

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.290
C2	0.000	0.000	-1.290
C3	-0.047	1.442	0.771
C4	1.272	-0.680	0.771
C5	-1.225	-0.762	0.771
C6	0.047	1.442	-0.771
C7	-1.272	-0.680	-0.771
C8	1.225	-0.762	-0.771
H9	0.000	0.000	2.382
H10	0.000	0.000	-2.382
H11	0.776	2.016	1.209
H12	-0.967	1.924	1.111
H13	1.358	-1.680	1.209
H14	2.150	-0.124	1.111
H15	-2.134	-0.336	1.209
H16	-1.182	-1.799	1.111
H17	-0.776	2.016	-1.209
H18	0.967	1.924	-1.111
H19	-1.358	-1.680	-1.209
H20	-2.150	-0.124	-1.111
H21	2.134	-0.336	-1.209
H22	1.182	-1.799	-1.111

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		2.5791	1.5330	1.5330	1.5330	2.5152	2.5152	2.5152	1.0922	3.6713	2.1617	2.1605	2.1617	2.1605	2.1617	2.1605	3.3029	3.2248	3.3029	3.2248	3.3029	3.2248
C2	2.5791		2.5152	2.5152	2.5152	1.5330	1.5330	1.5330	3.6713	1.0922	3.3029	3.2248	3.3029	3.2248	3.3029	3.2248	2.1617	2.1605	2.1617	2.1605	2.1617	2.1605
C3	1.5330	2.5152		2.4985	2.4985	1.5445	2.8946	2.9750	2.1624	3.4669	1.0951	1.0929	3.4513	2.7192	2.7761	3.4511	2.1864	2.1916	3.9221	3.2271	3.4406	3.9445
C4	1.5330	2.5152	2.4985		2.4985	2.8946	2.9750	1.5445	2.1624	3.4669	2.7761	3.4511	1.0951	1.0929	3.4513	2.7192	3.9221	3.2271	3.4406	3.9445	2.1864	2.1916
C5	1.5330	2.5152	2.4985	2.4985		2.9750	1.5445	2.8946	2.1624	3.4669	3.4513	2.7192	2.7761	3.4511	1.0951	1.0929	3.4406	3.9445	2.1864	2.1916	3.9221	3.2271
C6	2.5152	1.5330	1.5445	2.8946	2.9750		2.4985	2.4985	3.4669	2.1624	2.1864	2.1916	3.9221	3.2271	3.4406	3.9445	1.0951	1.0929	3.4513	2.7192	2.7761	3.4511
C7	2.5152	1.5330	2.8946	2.9750	1.5445	2.4985		2.4985	3.4669	2.1624	3.9221	3.2271	3.4406	3.9445	2.1864	2.1916	2.7761	3.4511	1.0951	1.0929	3.4513	2.7192
C8	2.5152	1.5330	2.9750	1.5445	2.8946	2.4985	2.4985		3.4669	2.1624	3.4406	3.9445	2.1864	2.1916	3.9221	3.2271	3.4513	2.7192	2.7761	3.4511	1.0951	1.0929
H9	1.0922	3.6713	2.1624	2.1624	2.1624	3.4669	3.4669	3.4669		4.7636	2.4580	2.5001	2.4580	2.5001	2.4580	2.5001	4.1905	4.1032	4.1905	4.1032	4.1905	4.1032
H10	3.6713	1.0922	3.4669	3.4669	3.4669	2.1624	2.1624	2.1624	4.7636		4.1905	4.1032	4.1905	4.1032	4.1905	4.1032	2.4580	2.5001	2.4580	2.5001	2.4580	2.5001
H11	2.1617	3.3029	1.0951	2.7761	3.4513	2.1864	3.9221	3.4406	2.4580	4.1905		1.7482	3.7415	2.5451	3.7415	4.2898	2.8730	2.3298	4.9051	4.3037	3.6365	4.4840
H12	2.1605	3.2248	1.0929	3.4511	2.7192	2.1916	3.2271	3.9445	2.5001	4.1032	1.7482		4.2898	3.7294	2.5451	3.7294	2.3298	2.9462	4.3037	3.2451	4.4840	4.8395
H13	2.1617	3.3029	3.4513	1.0951	2.7761	3.9221	3.4406	2.1864	2.4580	4.1905	3.7415	4.2898		1.7482	3.7415	2.5451	4.9051	4.3037	3.6365	4.4840	2.8730	2.3298
H14	2.1605	3.2248	2.7192	1.0929	3.4511	3.2271	3.9445	2.1916	2.5001	4.1032	2.5451	3.7294	1.7482		4.2898	3.7294	4.3037	3.2451	4.4840	4.8395	2.3298	2.9462
H15	2.1617	3.3029	2.7761	3.4513	1.0951	3.4406	2.1864	3.9221	2.4580	4.1905	3.7415	2.5451	3.7415	4.2898		1.7482	3.6365	4.4840	2.8730	2.3298	4.9051	4.3037
H16	2.1605	3.2248	3.4511	2.7192	1.0929	3.9445	2.1916	3.2271	2.5001	4.1032	4.2898	3.7294	2.5451	3.7294	1.7482		4.4840	4.8395	2.3298	2.9462	4.3037	3.2451
H17	3.3029	2.1617	2.1864	3.9221	3.4406	1.0951	2.7761	3.4513	4.1905	2.4580	2.8730	2.3298	4.9051	4.3037	3.6365	4.4840		1.7482	3.7415	2.5451	3.7415	4.2898
H18	3.2248	2.1605	2.1916	3.2271	3.9445	1.0929	3.4511	2.7192	4.1032	2.5001	2.3298	2.9462	4.3037	3.2451	4.4840	4.8395	1.7482		4.2898	3.7294	2.5451	3.7294
H19	3.3029	2.1617	3.9221	3.4406	2.1864	3.4513	1.0951	2.7761	4.1905	2.4580	4.9051	4.3037	3.6365	4.4840	2.8730	2.3298	3.7415	4.2898		1.7482	3.7415	2.5451
H20	3.2248	2.1605	3.2271	3.9445	2.1916	2.7192	1.0929	3.4511	4.1032	2.5001	4.3037	3.2451	4.4840	4.8395	2.3298	2.9462	2.5451	3.7294	1.7482		4.2898	3.7294
H21	3.3029	2.1617	3.4406	2.1864	3.9221	2.7761	3.4513	1.0951	4.1905	2.4580	3.6365	4.4840	2.8730	2.3298	4.9051	4.3037	3.7415	2.5451	3.7415	4.2898		1.7482
H22	3.2248	2.1605	3.9445	2.1916	3.2271	3.4511	2.7192	1.0929	4.1032	2.5001	4.4840	4.8395	2.3298	2.9462	4.3037	3.2451	4.2898	3.7294	2.5451	3.7294	1.7482

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	109.626	C1	C3	H11	109.552
C1	C3	H12	109.592	C1	C4	C8	109.626
C1	C4	H13	109.552	C1	C4	H14	109.592
C1	C5	C7	109.626	C1	C5	H15	109.552
C1	C5	H17	71.892	C2	C6	C3	109.626
C2	C6	H17	109.552	C2	C6	H18	109.592
C2	C7	C5	109.626	C2	C7	H19	109.552
C2	C7	H20	109.592	C2	C8	C4	109.626
C2	C8	H21	109.552	C2	C8	H22	109.592
C3	C1	C4	109.161	C3	C1	C5	109.161
C3	C1	H9	109.779	C3	C6	H17	110.695
C3	C6	H18	111.242	C4	C1	C5	109.161
C4	C1	H9	109.779	C4	C8	H21	110.696
C4	C8	H22	111.242	C5	C1	H9	109.779
C5	C7	H19	110.696	C5	C7	H20	111.242
C6	C2	C7	109.161	C6	C2	C8	109.161
C6	C2	H10	109.779	C6	C3	H11	110.695
C6	C3	H12	111.242	C7	C2	C8	109.161
C7	C2	H10	109.779	C7	C5	H15	110.696
C7	C5	H16	111.242	C8	C2	H10	109.779
C8	C4	H13	110.696	C8	C4	H14	111.242
H11	C3	H12	106.067	H13	C4	H14	106.067
H15	C5	H16	106.067	H17	C6	H18	106.067
H19	C7	H20	106.067	H21	C8	H22	106.067

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.071
2	C	0.071
3	C	-0.350
4	C	-0.350
5	C	-0.350
6	C	-0.350
7	C	-0.350
8	C	-0.350
9	H	0.170
10	H	0.170
11	H	0.134
12	H	0.136
13	H	0.134
14	H	0.136
15	H	0.134
16	H	0.136
17	H	0.134
18	H	0.136
19	H	0.134
20	H	0.136
21	H	0.134
22	H	0.136

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	-51.690	0.000	0.000
y	0.000	-51.690	0.000
z	0.000	0.000	-51.818

Traceless
	x	y	z
x	0.064	0.000	0.000
y	0.000	0.064	0.000
z	0.000	0.000	-0.128

Polar
3z²-r²	-0.257
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	12.530	0.000	0.002
y	0.000	12.530	0.000
z	0.002	0.000	12.560

<r²> (average value of r²) Å²

<r²>	231.206
(<r²>)^1/2	15.205

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

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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