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 B3PW91/6-31G*

	hartrees
Energy at 0K	-313.185632
Energy at 298.15K	-313.202985
HF Energy	-313.185632
Nuclear repulsion energy	412.430293

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3081	2948	0.00
2	A₁	3075	2942	0.00
3	A₁	3052	2919	0.00
4	A₁	1552	1484	0.00
5	A₁	1381	1321	0.00
6	A₁	1274	1219	0.00
7	A₁	1053	1007	0.00
8	A₁	931	891	0.00
9	A₁	805	770	0.00
10	A₁	639	612	0.00
11	A₁	71	68	0.00
12	A₂	3099	2965	2.09
13	A₂	3069	2936	177.47
14	A₂	3042	2911	27.81
15	A₂	1524	1458	1.86
16	A₂	1390	1329	1.10
17	A₂	1150	1100	0.01
18	A₂	997	954	0.90
19	A₂	816	780	0.40
20	A₂	801	767	0.11
21	E	3106	2971	95.87
21	E	3106	2971	95.86
22	E	3081	2948	3.17
22	E	3081	2948	3.18
23	E	3057	2925	84.50
23	E	3057	2925	84.51
24	E	3045	2913	0.84
24	E	3045	2913	0.84
25	E	1529	1463	7.50
25	E	1529	1463	7.50
26	E	1507	1442	0.03
26	E	1507	1442	0.03
27	E	1400	1340	0.10
27	E	1400	1340	0.10
28	E	1371	1312	0.04
28	E	1371	1312	0.04
29	E	1347	1289	0.00
29	E	1347	1289	0.00
30	E	1319	1262	3.13
30	E	1319	1262	3.13
31	E	1271	1216	0.05
31	E	1271	1216	0.05
32	E	1174	1123	0.02
32	E	1174	1123	0.02
33	E	1126	1078	0.03
33	E	1126	1078	0.03
34	E	1091	1044	0.07
34	E	1091	1044	0.07
35	E	981	938	0.00
35	E	981	938	0.00
36	E	894	855	1.53
36	E	894	855	1.53
37	E	841	804	1.14
37	E	841	804	1.13
38	E	508	486	0.01
38	E	508	486	0.01
39	E	376	360	0.04
39	E	376	360	0.04
40	E	284	272	0.00
40	E	284	272	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45709.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 43730.2 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 B3PW91/6-31G*

A	B	C
0.08140	0.07844	0.07844

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.294
C2	0.000	0.000	-1.294
C3	-0.039	1.445	0.775
C4	1.271	-0.689	0.775
C5	-1.233	-0.756	0.775
C6	0.039	1.445	-0.775
C7	-1.271	-0.689	-0.775
C8	1.233	-0.756	-0.775
H9	0.000	0.000	2.392
H10	0.000	0.000	-2.392
H11	0.793	2.017	1.207
H12	-0.961	1.932	1.119
H13	1.351	-1.695	1.207
H14	2.153	-0.134	1.119
H15	-2.143	-0.322	1.207
H16	-1.193	-1.798	1.119
H17	-0.793	2.017	-1.207
H18	0.961	1.932	-1.119
H19	-1.351	-1.695	-1.207
H20	-2.153	-0.134	-1.119
H21	2.143	-0.322	-1.207
H22	1.193	-1.798	-1.119

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		2.5884	1.5363	1.5363	1.5363	2.5244	2.5244	2.5244	1.0976	3.6860	2.1693	2.1647	2.1693	2.1647	2.1693	2.1647	3.3094	3.2367	3.3094	3.2367	3.3094	3.2367
C2	2.5884		2.5244	2.5244	2.5244	1.5363	1.5363	1.5363	3.6860	1.0976	3.3094	3.2367	3.3094	3.2367	3.3094	3.2367	2.1693	2.1647	2.1693	2.1647	2.1693	2.1647
C3	1.5363	2.5244		2.5045	2.5045	1.5520	2.9119	2.9775	2.1690	3.4814	1.0973	1.0977	3.4612	2.7234	2.7824	3.4597	2.1961	2.1957	3.9386	3.2484	3.4370	3.9524
C4	1.5363	2.5244	2.5045		2.5045	2.9119	2.9775	1.5520	2.1690	3.4814	2.7824	3.4597	1.0973	1.0977	3.4612	2.7234	3.9386	3.2484	3.4370	3.9524	2.1961	2.1957
C5	1.5363	2.5244	2.5045	2.5045		2.9775	1.5520	2.9119	2.1690	3.4814	3.4612	2.7234	2.7824	3.4597	1.0973	1.0977	3.4370	3.9524	2.1961	2.1957	3.9386	3.2484
C6	2.5244	1.5363	1.5520	2.9119	2.9775		2.5045	2.5045	3.4814	2.1690	2.1961	2.1957	3.9386	3.2484	3.4370	3.9524	1.0973	1.0977	3.4612	2.7234	2.7824	3.4597
C7	2.5244	1.5363	2.9119	2.9775	1.5520	2.5045		2.5045	3.4814	2.1690	3.9386	3.2484	3.4370	3.9524	2.1961	2.1957	2.7824	3.4597	1.0973	1.0977	3.4612	2.7234
C8	2.5244	1.5363	2.9775	1.5520	2.9119	2.5045	2.5045		3.4814	2.1690	3.4370	3.9524	2.1961	2.1957	3.9386	3.2484	3.4612	2.7234	2.7824	3.4597	1.0973	1.0977
H9	1.0976	3.6860	2.1690	2.1690	2.1690	3.4814	3.4814	3.4814		4.7836	2.4704	2.5053	2.4704	2.5053	2.4704	2.5053	4.2008	4.1204	4.2008	4.1204	4.2008	4.1204
H10	3.6860	1.0976	3.4814	3.4814	3.4814	2.1690	2.1690	2.1690	4.7836		4.2008	4.1204	4.2008	4.1204	4.2008	4.1204	2.4704	2.5053	2.4704	2.5053	2.4704	2.5053
H11	2.1693	3.3094	1.0973	2.7824	3.4612	2.1961	3.9386	3.4370	2.4704	4.2008		1.7577	3.7542	2.5470	3.7542	4.3018	2.8873	2.3328	4.9194	4.3258	3.6226	4.4859
H12	2.1647	3.2367	1.0977	3.4597	2.7234	2.1957	3.2484	3.9524	2.5053	4.1204	1.7577		4.3018	3.7370	2.5470	3.7370	2.3328	2.9491	4.3258	3.2701	4.4859	4.8531
H13	2.1693	3.3094	3.4612	1.0973	2.7824	3.9386	3.4370	2.1961	2.4704	4.2008	3.7542	4.3018		1.7577	3.7542	2.5470	4.9194	4.3258	3.6226	4.4859	2.8873	2.3328
H14	2.1647	3.2367	2.7234	1.0977	3.4597	3.2484	3.9524	2.1957	2.5053	4.1204	2.5470	3.7370	1.7577		4.3018	3.7370	4.3258	3.2701	4.4859	4.8531	2.3328	2.9491
H15	2.1693	3.3094	2.7824	3.4612	1.0973	3.4370	2.1961	3.9386	2.4704	4.2008	3.7542	2.5470	3.7542	4.3018		1.7577	3.6226	4.4859	2.8873	2.3328	4.9194	4.3258
H16	2.1647	3.2367	3.4597	2.7234	1.0977	3.9524	2.1957	3.2484	2.5053	4.1204	4.3018	3.7370	2.5470	3.7370	1.7577		4.4859	4.8531	2.3328	2.9491	4.3258	3.2701
H17	3.3094	2.1693	2.1961	3.9386	3.4370	1.0973	2.7824	3.4612	4.2008	2.4704	2.8873	2.3328	4.9194	4.3258	3.6226	4.4859		1.7577	3.7542	2.5470	3.7542	4.3018
H18	3.2367	2.1647	2.1957	3.2484	3.9524	1.0977	3.4597	2.7234	4.1204	2.5053	2.3328	2.9491	4.3258	3.2701	4.4859	4.8531	1.7577		4.3018	3.7370	2.5470	3.7370
H19	3.3094	2.1693	3.9386	3.4370	2.1961	3.4612	1.0973	2.7824	4.2008	2.4704	4.9194	4.3258	3.6226	4.4859	2.8873	2.3328	3.7542	4.3018		1.7577	3.7542	2.5470
H20	3.2367	2.1647	3.2484	3.9524	2.1957	2.7234	1.0977	3.4597	4.1204	2.5053	4.3258	3.2701	4.4859	4.8531	2.3328	2.9491	2.5470	3.7370	1.7577		4.3018	3.7370
H21	3.3094	2.1693	3.4370	2.1961	3.9386	2.7824	3.4612	1.0973	4.2008	2.4704	3.6226	4.4859	2.8873	2.3328	4.9194	4.3258	3.7542	2.5470	3.7542	4.3018		1.7577
H22	3.2367	2.1647	3.9524	2.1957	3.2484	3.4597	2.7234	1.0977	4.1204	2.5053	4.4859	4.8531	2.3328	2.9491	4.3258	3.2701	4.3018	3.7370	2.5470	3.7370	1.7577

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	109.647	C1	C3	H11	109.784
C1	C3	H12	109.402	C1	C4	C8	109.647
C1	C4	H13	109.784	C1	C4	H14	109.402
C1	C5	C7	109.647	C1	C5	H15	109.784
C1	C5	H17	72.240	C2	C6	C3	109.647
C2	C6	H17	109.784	C2	C6	H18	109.402
C2	C7	C5	109.647	C2	C7	H19	109.784
C2	C7	H20	109.402	C2	C8	C4	109.647
C2	C8	H21	109.784	C2	C8	H22	109.402
C3	C1	C4	109.192	C3	C1	C5	109.192
C3	C1	H9	109.749	C3	C6	H17	110.804
C3	C6	H18	110.747	C4	C1	C5	109.192
C4	C1	H9	109.749	C4	C8	H21	110.804
C4	C8	H22	110.747	C5	C1	H9	109.749
C5	C7	H19	110.804	C5	C7	H20	110.747
C6	C2	C7	109.192	C6	C2	C8	109.192
C6	C2	H10	109.749	C6	C3	H11	110.804
C6	C3	H12	110.747	C7	C2	C8	109.192
C7	C2	H10	109.749	C7	C5	H15	110.804
C7	C5	H16	110.747	C8	C2	H10	109.749
C8	C4	H13	110.804	C8	C4	H14	110.747
H11	C3	H12	106.400	H13	C4	H14	106.400
H15	C5	H16	106.400	H17	C6	H18	106.400
H19	C7	H20	106.400	H21	C8	H22	106.400

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.139
2	C	-0.139
3	C	-0.316
4	C	-0.316
5	C	-0.316
6	C	-0.316
7	C	-0.316
8	C	-0.316
9	H	0.146
10	H	0.146
11	H	0.157
12	H	0.156
13	H	0.157
14	H	0.156
15	H	0.157
16	H	0.156
17	H	0.157
18	H	0.156
19	H	0.157
20	H	0.156
21	H	0.157
22	H	0.156

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	-50.889	0.000	0.000
y	0.000	-50.889	0.000
z	0.000	0.000	-51.061

Traceless
	x	y	z
x	0.086	0.000	0.000
y	0.000	0.086	0.000
z	0.000	0.000	-0.172

Polar
3z²-r²	-0.343
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	11.422	0.000	-0.000
y	0.000	11.422	0.000
z	-0.000	0.000	11.411

<r²> (average value of r²) Å²

<r²>	232.619
(<r²>)^1/2	15.252

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-313.185632
Energy at 298.15K	-313.202982
HF Energy	-313.185632
Nuclear repulsion energy	412.421456

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3081	2947	0.00
2	A₁	3075	2942	0.00
3	A₁	3051	2919	0.00
4	A₁	1552	1484	0.00
5	A₁	1381	1321	0.00
6	A₁	1274	1219	0.00
7	A₁	1053	1007	0.00
8	A₁	931	891	0.00
9	A₁	805	770	0.00
10	A₁	639	612	0.00
11	A₁	70	67	0.00
12	A₂	3100	2965	1.87
13	A₂	3068	2935	179.24
14	A₂	3042	2911	26.29
15	A₂	1524	1458	1.86
16	A₂	1390	1329	1.09
17	A₂	1150	1100	0.01
18	A₂	997	954	0.90
19	A₂	816	780	0.40
20	A₂	801	767	0.11
21	E	3106	2971	95.93
21	E	3106	2971	95.93
22	E	3082	2948	2.84
22	E	3082	2948	2.84
23	E	3058	2925	84.80
23	E	3058	2925	84.80
24	E	3045	2913	0.77
24	E	3045	2913	0.76
25	E	1529	1463	7.50
25	E	1529	1463	7.50
26	E	1507	1442	0.03
26	E	1507	1442	0.03
27	E	1400	1340	0.10
27	E	1400	1340	0.10
28	E	1371	1312	0.03
28	E	1371	1312	0.03
29	E	1347	1289	0.00
29	E	1347	1289	0.00
30	E	1319	1262	3.13
30	E	1319	1262	3.13
31	E	1271	1216	0.05
31	E	1271	1216	0.05
32	E	1174	1123	0.02
32	E	1174	1123	0.02
33	E	1126	1077	0.03
33	E	1126	1077	0.03
34	E	1091	1044	0.07
34	E	1091	1044	0.07
35	E	980	938	0.00
35	E	980	938	0.00
36	E	894	855	1.53
36	E	894	855	1.53
37	E	841	804	1.13
37	E	841	804	1.13
38	E	508	486	0.01
38	E	508	486	0.01
39	E	376	360	0.04
39	E	376	360	0.04
40	E	284	271	0.00
40	E	284	271	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45707.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 43728.8 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 B3PW91/6-31G*

A	B	C
0.08139	0.07844	0.07844

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.291
C2	0.000	0.000	-1.291
C3	-0.105	1.434	0.767
C4	1.294	-0.626	0.767
C5	-1.190	-0.808	0.767
C6	0.105	1.434	-0.767
C7	-1.294	-0.626	-0.767
C8	1.190	-0.808	-0.767
H9	0.000	0.000	2.400
H10	0.000	0.000	-2.400
H11	0.737	2.035	1.173
H12	-1.042	1.934	1.203
H13	1.394	-1.655	1.173
H14	2.195	-0.065	1.203
H15	-2.130	-0.379	1.173
H16	-1.154	-1.869	1.203
H17	-0.737	2.035	-1.173
H18	1.042	1.934	-1.203
H19	-1.394	-1.655	-1.173
H20	-2.195	-0.065	-1.203
H21	2.130	-0.379	-1.173
H22	1.154	-1.869	-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		2.5814	1.5304	1.5304	1.5304	2.5100	2.5100	2.5100	1.1096	3.6909	2.1671	2.1981	2.1671	2.1981	2.1671	2.1981	3.2793	3.3228	3.2793	3.3228	3.2793	3.3228
C2	2.5814		2.5100	2.5100	2.5100	1.5304	1.5304	1.5304	3.6909	1.1096	3.2793	3.3228	3.2793	3.3228	3.2793	3.3228	2.1671	2.1981	2.1671	2.1981	2.1671	2.1981
C3	1.5304	2.5100		2.4905	2.4905	1.5475	2.8304	3.0086	2.1763	3.4780	1.1110	1.1478	3.4577	2.7798	2.7490	3.4929	2.1269	2.3328	3.8691	3.2398	3.4709	4.0462
C4	1.5304	2.5100	2.4905		2.4905	2.8304	3.0086	1.5475	2.1763	3.4780	2.7490	3.4929	1.1110	1.1478	3.4577	2.7798	3.8691	3.2398	3.4709	4.0462	2.1269	2.3328
C5	1.5304	2.5100	2.4905	2.4905		3.0086	1.5475	2.8304	2.1763	3.4780	3.4577	2.7798	2.7490	3.4929	1.1110	1.1478	3.4709	4.0462	2.1269	2.3328	3.8691	3.2398
C6	2.5100	1.5304	1.5475	2.8304	3.0086		2.4905	2.4905	3.4780	2.1763	2.1269	2.3328	3.8691	3.2398	3.4709	4.0462	1.1110	1.1478	3.4577	2.7798	2.7490	3.4929
C7	2.5100	1.5304	2.8304	3.0086	1.5475	2.4905		2.4905	3.4780	2.1763	3.8691	3.2398	3.4709	4.0462	2.1269	2.3328	2.7490	3.4929	1.1110	1.1478	3.4577	2.7798
C8	2.5100	1.5304	3.0086	1.5475	2.8304	2.4905	2.4905		3.4780	2.1763	3.4709	4.0462	2.1269	2.3328	3.8691	3.2398	3.4577	2.7798	2.7490	3.4929	1.1110	1.1478
H9	1.1096	3.6909	2.1763	2.1763	2.1763	3.4780	3.4780	3.4780		4.8005	2.4876	2.5016	2.4876	2.5016	2.4876	2.5016	4.1777	4.2197	4.1777	4.2197	4.1777	4.2197
H10	3.6909	1.1096	3.4780	3.4780	3.4780	2.1763	2.1763	2.1763	4.8005		4.1777	4.2197	4.1777	4.2197	4.1777	4.2197	2.4876	2.5016	2.4876	2.5016	2.4876	2.5016
H11	2.1671	3.2793	1.1110	2.7490	3.4577	2.1269	3.8691	3.4709	2.4876	4.1777		1.7816	3.7481	2.5565	3.7481	4.3374	2.7710	2.3976	4.8644	4.3187	3.6434	4.5887
H12	2.1981	3.3228	1.1478	3.4929	2.7798	2.3328	3.2398	4.0462	2.5016	4.2197	1.7816		4.3374	3.8042	2.5565	3.8042	2.3976	3.1821	4.3187	3.3334	4.5887	5.0066
H13	2.1671	3.2793	3.4577	1.1110	2.7490	3.8691	3.4709	2.1269	2.4876	4.1777	3.7481	4.3374		1.7816	3.7481	2.5565	4.8644	4.3187	3.6434	4.5887	2.7710	2.3976
H14	2.1981	3.3228	2.7798	1.1478	3.4929	3.2398	4.0462	2.3328	2.5016	4.2197	2.5565	3.8042	1.7816		4.3374	3.8042	4.3187	3.3334	4.5887	5.0066	2.3976	3.1821
H15	2.1671	3.2793	2.7490	3.4577	1.1110	3.4709	2.1269	3.8691	2.4876	4.1777	3.7481	2.5565	3.7481	4.3374		1.7816	3.6434	4.5887	2.7710	2.3976	4.8644	4.3187
H16	2.1981	3.3228	3.4929	2.7798	1.1478	4.0462	2.3328	3.2398	2.5016	4.2197	4.3374	3.8042	2.5565	3.8042	1.7816		4.5887	5.0066	2.3976	3.1821	4.3187	3.3334
H17	3.2793	2.1671	2.1269	3.8691	3.4709	1.1110	2.7490	3.4577	4.1777	2.4876	2.7710	2.3976	4.8644	4.3187	3.6434	4.5887		1.7816	3.7481	2.5565	3.7481	4.3374
H18	3.3228	2.1981	2.3328	3.2398	4.0462	1.1478	3.4929	2.7798	4.2197	2.5016	2.3976	3.1821	4.3187	3.3334	4.5887	5.0066	1.7816		4.3374	3.8042	2.5565	3.8042
H19	3.2793	2.1671	3.8691	3.4709	2.1269	3.4577	1.1110	2.7490	4.1777	2.4876	4.8644	4.3187	3.6434	4.5887	2.7710	2.3976	3.7481	4.3374		1.7816	3.7481	2.5565
H20	3.3228	2.1981	3.2398	4.0462	2.3328	2.7798	1.1478	3.4929	4.2197	2.5016	4.3187	3.3334	4.5887	5.0066	2.3976	3.1821	2.5565	3.8042	1.7816		4.3374	3.8042
H21	3.2793	2.1671	3.4709	2.1269	3.8691	2.7490	3.4577	1.1110	4.1777	2.4876	3.6434	4.5887	2.7710	2.3976	4.8644	4.3187	3.7481	2.5565	3.7481	4.3374		1.7816
H22	3.3228	2.1981	4.0462	2.3328	3.2398	3.4929	2.7798	1.1478	4.2197	2.5016	4.5887	5.0066	2.3976	3.1821	4.3187	3.3334	4.3374	3.8042	2.5565	3.8042	1.7816

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	109.270	C1	C3	H11	109.228
C1	C3	H12	109.487	C1	C4	C8	109.270
C1	C4	H13	109.228	C1	C4	H14	109.487
C1	C5	C7	109.270	C1	C5	H15	109.228
C1	C5	H17	69.990	C2	C6	C3	109.270
C2	C6	H17	109.228	C2	C6	H18	109.487
C2	C7	C5	109.270	C2	C7	H19	109.228
C2	C7	H20	109.487	C2	C8	C4	109.270
C2	C8	H21	109.228	C2	C8	H22	109.487
C3	C1	C4	108.912	C3	C1	C5	108.912
C3	C1	H9	110.025	C3	C6	H17	105.079
C3	C6	H18	119.139	C4	C1	C5	108.912
C4	C1	H9	110.025	C4	C8	H21	105.079
C4	C8	H22	119.139	C5	C1	H9	110.025
C5	C7	H19	105.079	C5	C7	H20	119.139
C6	C2	C7	108.912	C6	C2	C8	108.912
C6	C2	H10	110.025	C6	C3	H11	105.079
C6	C3	H12	119.139	C7	C2	C8	108.912
C7	C2	H10	110.025	C7	C5	H15	105.079
C7	C5	H16	119.139	C8	C2	H10	110.025
C8	C4	H13	105.079	C8	C4	H14	119.139
H11	C3	H12	104.120	H13	C4	H14	104.120
H15	C5	H16	104.120	H17	C6	H18	104.120
H19	C7	H20	104.120	H21	C8	H22	104.120

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.139
2	C	-0.139
3	C	-0.316
4	C	-0.316
5	C	-0.316
6	C	-0.316
7	C	-0.316
8	C	-0.316
9	H	0.146
10	H	0.146
11	H	0.157
12	H	0.156
13	H	0.157
14	H	0.156
15	H	0.157
16	H	0.156
17	H	0.157
18	H	0.156
19	H	0.157
20	H	0.156
21	H	0.157
22	H	0.156

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	-50.887	0.000	0.000
y	0.000	-50.887	0.000
z	0.000	0.000	-51.064

Traceless
	x	y	z
x	0.088	0.000	0.000
y	0.000	0.088	0.000
z	0.000	0.000	-0.177

Polar
3z²-r²	-0.353
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	11.422	0.000	-0.000
y	0.000	11.422	0.000
z	-0.000	0.000	11.412

<r²> (average value of r²) Å²

<r²>	232.629
(<r²>)^1/2	15.252

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

using model chemistry: B3PW91/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C8H14 (Bicyclo[2.2.2]octane)

using model chemistry: B3PW91/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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