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	-313.203757
Energy at 298.15K	-313.221110
HF Energy	-313.203757
Nuclear repulsion energy	412.513036

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	3082	2954	0.00
2	A₁	3075	2947	0.00
3	A₁	3051	2924	0.00
4	A₁	1534	1470	0.00
5	A₁	1371	1314	0.00
6	A₁	1265	1212	0.00
7	A₁	1048	1004	0.00
8	A₁	925	886	0.00
9	A₁	803	770	0.00
10	A₁	639	612	0.00
11	A₁	70	67	0.00
12	A₂	3101	2972	1.79
13	A₂	3068	2941	163.57
14	A₂	3042	2915	33.01
15	A₂	1506	1444	1.76
16	A₂	1378	1320	0.97
17	A₂	1142	1095	0.01
18	A₂	995	954	0.88
19	A₂	813	779	0.43
20	A₂	796	763	0.08
21	E	3107	2977	90.29
21	E	3107	2977	90.30
22	E	3083	2955	2.54
22	E	3083	2955	2.54
23	E	3056	2929	83.51
23	E	3056	2929	83.51
24	E	3044	2917	0.79
24	E	3044	2917	0.79
25	E	1512	1449	7.47
25	E	1512	1449	7.47
26	E	1490	1428	0.02
26	E	1490	1428	0.02
27	E	1389	1331	0.08
27	E	1389	1331	0.08
28	E	1363	1306	0.04
28	E	1363	1306	0.04
29	E	1335	1280	0.00
29	E	1335	1280	0.00
30	E	1311	1256	3.18
30	E	1311	1256	3.19
31	E	1262	1210	0.05
31	E	1262	1210	0.05
32	E	1166	1118	0.01
32	E	1166	1118	0.01
33	E	1119	1073	0.03
33	E	1119	1073	0.03
34	E	1086	1041	0.07
34	E	1086	1041	0.07
35	E	976	936	0.00
35	E	976	936	0.00
36	E	890	853	1.52
36	E	890	853	1.52
37	E	836	801	1.21
37	E	836	801	1.21
38	E	507	486	0.01
38	E	507	486	0.01
39	E	376	360	0.03
39	E	376	360	0.03
40	E	284	272	0.00
40	E	284	272	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45540.9 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 43646.4 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
0.08142	0.07847	0.07847

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	-1.232	-0.756	0.775
C6	0.039	1.445	-0.775
C7	-1.271	-0.689	-0.775
C8	1.232	-0.756	-0.775
H9	0.000	0.000	2.391
H10	0.000	0.000	-2.391
H11	0.792	2.017	1.206
H12	-0.960	1.931	1.118
H13	1.351	-1.694	1.206
H14	2.153	-0.134	1.118
H15	-2.143	-0.323	1.206
H16	-1.193	-1.797	1.118
H17	-0.792	2.017	-1.206
H18	0.960	1.931	-1.118
H19	-1.351	-1.694	-1.206
H20	-2.153	-0.134	-1.118
H21	2.143	-0.323	-1.206
H22	1.193	-1.797	-1.118

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		2.5881	1.5363	1.5363	1.5363	2.5242	2.5242	2.5242	1.0969	3.6849	2.1686	2.1640	2.1686	2.1640	2.1686	2.1640	3.3086	3.2358	3.3086	3.2358	3.3086	3.2358
C2	2.5881		2.5242	2.5242	2.5242	1.5363	1.5363	1.5363	3.6849	1.0969	3.3086	3.2358	3.3086	3.2358	3.3086	3.2358	2.1686	2.1640	2.1686	2.1640	2.1686	2.1640
C3	1.5363	2.5242		2.5044	2.5044	1.5519	2.9117	2.9774	2.1684	3.4804	1.0964	1.0968	3.4603	2.7230	2.7821	3.4589	2.1952	2.1948	3.9375	3.2478	3.4366	3.9514
C4	1.5363	2.5242	2.5044		2.5044	2.9117	2.9774	1.5519	2.1684	3.4804	2.7821	3.4589	1.0964	1.0968	3.4603	2.7230	3.9375	3.2478	3.4366	3.9514	2.1952	2.1948
C5	1.5363	2.5242	2.5044	2.5044		2.9774	1.5519	2.9117	2.1684	3.4804	3.4603	2.7230	2.7821	3.4589	1.0964	1.0968	3.4366	3.9514	2.1952	2.1948	3.9375	3.2478
C6	2.5242	1.5363	1.5519	2.9117	2.9774		2.5044	2.5044	3.4804	2.1684	2.1952	2.1948	3.9375	3.2478	3.4366	3.9514	1.0964	1.0968	3.4603	2.7230	2.7821	3.4589
C7	2.5242	1.5363	2.9117	2.9774	1.5519	2.5044		2.5044	3.4804	2.1684	3.9375	3.2478	3.4366	3.9514	2.1952	2.1948	2.7821	3.4589	1.0964	1.0968	3.4603	2.7230
C8	2.5242	1.5363	2.9774	1.5519	2.9117	2.5044	2.5044		3.4804	2.1684	3.4366	3.9514	2.1952	2.1948	3.9375	3.2478	3.4603	2.7230	2.7821	3.4589	1.0964	1.0968
H9	1.0969	3.6849	2.1684	2.1684	2.1684	3.4804	3.4804	3.4804		4.7818	2.4695	2.5044	2.4695	2.5044	2.4695	2.5044	4.1993	4.1189	4.1993	4.1189	4.1993	4.1189
H10	3.6849	1.0969	3.4804	3.4804	3.4804	2.1684	2.1684	2.1684	4.7818		4.1993	4.1189	4.1993	4.1189	4.1993	4.1189	2.4695	2.5044	2.4695	2.5044	2.4695	2.5044
H11	2.1686	3.3086	1.0964	2.7821	3.4603	2.1952	3.9375	3.4366	2.4695	4.1993		1.7561	3.7531	2.5472	3.7531	4.3004	2.8856	2.3320	4.9177	4.3243	3.6223	4.4846
H12	2.1640	3.2358	1.0968	3.4589	2.7230	2.1948	3.2478	3.9514	2.5044	4.1189	1.7561		4.3004	3.7358	2.5472	3.7358	2.3320	2.9475	4.3243	3.2695	4.4846	4.8514
H13	2.1686	3.3086	3.4603	1.0964	2.7821	3.9375	3.4366	2.1952	2.4695	4.1993	3.7531	4.3004		1.7561	3.7531	2.5472	4.9177	4.3243	3.6223	4.4846	2.8856	2.3320
H14	2.1640	3.2358	2.7230	1.0968	3.4589	3.2478	3.9514	2.1948	2.5044	4.1189	2.5472	3.7358	1.7561		4.3004	3.7358	4.3243	3.2695	4.4846	4.8514	2.3320	2.9475
H15	2.1686	3.3086	2.7821	3.4603	1.0964	3.4366	2.1952	3.9375	2.4695	4.1993	3.7531	2.5472	3.7531	4.3004		1.7561	3.6223	4.4846	2.8856	2.3320	4.9177	4.3243
H16	2.1640	3.2358	3.4589	2.7230	1.0968	3.9514	2.1948	3.2478	2.5044	4.1189	4.3004	3.7358	2.5472	3.7358	1.7561		4.4846	4.8514	2.3320	2.9475	4.3243	3.2695
H17	3.3086	2.1686	2.1952	3.9375	3.4366	1.0964	2.7821	3.4603	4.1993	2.4695	2.8856	2.3320	4.9177	4.3243	3.6223	4.4846		1.7561	3.7531	2.5472	3.7531	4.3004
H18	3.2358	2.1640	2.1948	3.2478	3.9514	1.0968	3.4589	2.7230	4.1189	2.5044	2.3320	2.9475	4.3243	3.2695	4.4846	4.8514	1.7561		4.3004	3.7358	2.5472	3.7358
H19	3.3086	2.1686	3.9375	3.4366	2.1952	3.4603	1.0964	2.7821	4.1993	2.4695	4.9177	4.3243	3.6223	4.4846	2.8856	2.3320	3.7531	4.3004		1.7561	3.7531	2.5472
H20	3.2358	2.1640	3.2478	3.9514	2.1948	2.7230	1.0968	3.4589	4.1189	2.5044	4.3243	3.2695	4.4846	4.8514	2.3320	2.9475	2.5472	3.7358	1.7561		4.3004	3.7358
H21	3.3086	2.1686	3.4366	2.1952	3.9375	2.7821	3.4603	1.0964	4.1993	2.4695	3.6223	4.4846	2.8856	2.3320	4.9177	4.3243	3.7531	2.5472	3.7531	4.3004		1.7561
H22	3.2358	2.1640	3.9514	2.1948	3.2478	3.4589	2.7230	1.0968	4.1189	2.5044	4.4846	4.8514	2.3320	2.9475	4.3243	3.2695	4.3004	3.7358	2.5472	3.7358	1.7561

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	109.792
C1	C3	H12	109.406	C1	C4	C8	109.645
C1	C4	H13	109.792	C1	C4	H14	109.406
C1	C5	C7	109.645	C1	C5	H15	109.792
C1	C5	H17	72.223	C2	C6	C3	109.645
C2	C6	H17	109.792	C2	C6	H18	109.406
C2	C7	C5	109.645	C2	C7	H19	109.792
C2	C7	H20	109.406	C2	C8	C4	109.645
C2	C8	H21	109.792	C2	C8	H22	109.406
C3	C1	C4	109.194	C3	C1	C5	109.194
C3	C1	H9	109.747	C3	C6	H17	110.803
C3	C6	H18	110.749	C4	C1	C5	109.194
C4	C1	H9	109.747	C4	C8	H21	110.803
C4	C8	H22	110.749	C5	C1	H9	109.747
C5	C7	H19	110.803	C5	C7	H20	110.749
C6	C2	C7	109.194	C6	C2	C8	109.194
C6	C2	H10	109.747	C6	C3	H11	110.803
C6	C3	H12	110.749	C7	C2	C8	109.194
C7	C2	H10	109.747	C7	C5	H15	110.803
C7	C5	H16	110.749	C8	C2	H10	109.747
C8	C4	H13	110.803	C8	C4	H14	110.749
H11	C3	H12	106.389	H13	C4	H14	106.389
H15	C5	H16	106.389	H17	C6	H18	106.389
H19	C7	H20	106.389	H21	C8	H22	106.389

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.125
2	C	-0.125
3	C	-0.229
4	C	-0.229
5	C	-0.229
6	C	-0.229
7	C	-0.229
8	C	-0.229
9	H	0.107
10	H	0.107
11	H	0.118
12	H	0.117
13	H	0.118
14	H	0.117
15	H	0.118
16	H	0.117
17	H	0.118
18	H	0.117
19	H	0.118
20	H	0.117
21	H	0.118
22	H	0.117

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	-50.891	0.000	0.000
y	0.000	-50.891	0.000
z	0.000	0.000	-51.047

Traceless
	x	y	z
x	0.078	0.000	0.000
y	0.000	0.078	0.000
z	0.000	0.000	-0.156

Polar
3z²-r²	-0.312
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	11.549	0.000	0.000
y	0.000	11.549	0.000
z	0.000	0.000	11.549

<r²> (average value of r²) Å²

<r²>	232.547
(<r²>)^1/2	15.249

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-313.203757
Energy at 298.15K	-313.221108
HF Energy	-313.203757
Nuclear repulsion energy	412.506086

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	3082	2954	0.00
2	A₁	3075	2947	0.00
3	A₁	3051	2924	0.00
4	A₁	1534	1470	0.00
5	A₁	1370	1313	0.00
6	A₁	1265	1212	0.00
7	A₁	1048	1004	0.00
8	A₁	925	886	0.00
9	A₁	803	770	0.00
10	A₁	639	612	0.00
11	A₁	69	67	0.00
12	A₂	3101	2972	1.64
13	A₂	3068	2940	164.91
14	A₂	3042	2915	31.84
15	A₂	1506	1443	1.77
16	A₂	1378	1320	0.97
17	A₂	1142	1095	0.01
18	A₂	995	954	0.88
19	A₂	813	779	0.43
20	A₂	796	763	0.08
21	E	3107	2978	90.34
21	E	3107	2978	90.33
22	E	3083	2955	2.32
22	E	3083	2955	2.33
23	E	3056	2929	83.69
23	E	3056	2929	83.69
24	E	3044	2917	0.73
24	E	3044	2917	0.73
25	E	1512	1449	7.46
25	E	1512	1449	7.46
26	E	1489	1427	0.02
26	E	1489	1427	0.02
27	E	1389	1331	0.08
27	E	1389	1331	0.08
28	E	1363	1306	0.03
28	E	1363	1306	0.03
29	E	1335	1280	0.00
29	E	1335	1280	0.00
30	E	1311	1256	3.19
30	E	1311	1256	3.19
31	E	1262	1210	0.05
31	E	1262	1210	0.05
32	E	1166	1118	0.01
32	E	1166	1118	0.01
33	E	1119	1073	0.03
33	E	1119	1073	0.03
34	E	1086	1041	0.07
34	E	1086	1041	0.07
35	E	976	936	0.00
35	E	976	936	0.00
36	E	890	853	1.51
36	E	890	853	1.52
37	E	836	801	1.21
37	E	836	801	1.21
38	E	507	486	0.01
38	E	507	486	0.01
39	E	376	360	0.03
39	E	376	360	0.03
40	E	283	272	0.00
40	E	283	272	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45539.9 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 43645.4 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
0.08141	0.07846	0.07846

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	1.290
C2	0.000	0.000	-1.290
C3	-0.105	1.434	0.766
C4	1.294	-0.626	0.766
C5	-1.189	-0.808	0.766
C6	0.105	1.434	-0.766
C7	-1.294	-0.626	-0.766
C8	1.189	-0.808	-0.766
H9	0.000	0.000	2.400
H10	0.000	0.000	-2.400
H11	0.736	2.035	1.173
H12	-1.041	1.933	1.203
H13	1.394	-1.655	1.173
H14	2.195	-0.065	1.203
H15	-2.130	-0.380	1.173
H16	-1.154	-1.869	1.203
H17	-0.736	2.035	-1.173
H18	1.041	1.933	-1.203
H19	-1.394	-1.655	-1.173
H20	-2.195	-0.065	-1.203
H21	2.130	-0.380	-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		2.5810	1.5304	1.5304	1.5304	2.5097	2.5097	2.5097	1.1092	3.6902	2.1670	2.1979	2.1670	2.1979	2.1670	2.1979	3.2785	3.3226	3.2785	3.3226	3.2785	3.3226
C2	2.5810		2.5097	2.5097	2.5097	1.5304	1.5304	1.5304	3.6902	1.1092	3.2785	3.3226	3.2785	3.3226	3.2785	3.3226	2.1670	2.1979	2.1670	2.1979	2.1670	2.1979
C3	1.5304	2.5097		2.4906	2.4906	1.5473	2.8301	3.0087	2.1760	3.4774	1.1106	1.1475	3.4574	2.7799	2.7488	3.4926	2.1258	2.3328	3.8682	3.2394	3.4706	4.0461
C4	1.5304	2.5097	2.4906		2.4906	2.8301	3.0087	1.5473	2.1760	3.4774	2.7488	3.4926	1.1106	1.1475	3.4574	2.7799	3.8682	3.2394	3.4706	4.0461	2.1258	2.3328
C5	1.5304	2.5097	2.4906	2.4906		3.0087	1.5473	2.8301	2.1760	3.4774	3.4574	2.7799	2.7488	3.4926	1.1106	1.1475	3.4706	4.0461	2.1258	2.3328	3.8682	3.2394
C6	2.5097	1.5304	1.5473	2.8301	3.0087		2.4906	2.4906	3.4774	2.1760	2.1258	2.3328	3.8682	3.2394	3.4706	4.0461	1.1106	1.1475	3.4574	2.7799	2.7488	3.4926
C7	2.5097	1.5304	2.8301	3.0087	1.5473	2.4906		2.4906	3.4774	2.1760	3.8682	3.2394	3.4706	4.0461	2.1258	2.3328	2.7488	3.4926	1.1106	1.1475	3.4574	2.7799
C8	2.5097	1.5304	3.0087	1.5473	2.8301	2.4906	2.4906		3.4774	2.1760	3.4706	4.0461	2.1258	2.3328	3.8682	3.2394	3.4574	2.7799	2.7488	3.4926	1.1106	1.1475
H9	1.1092	3.6902	2.1760	2.1760	2.1760	3.4774	3.4774	3.4774		4.7994	2.4875	2.5011	2.4875	2.5011	2.4875	2.5011	4.1765	4.2192	4.1765	4.2192	4.1764	4.2192
H10	3.6902	1.1092	3.4774	3.4774	3.4774	2.1760	2.1760	2.1760	4.7994		4.1765	4.2192	4.1765	4.2192	4.1764	4.2192	2.4875	2.5011	2.4875	2.5011	2.4875	2.5011
H11	2.1670	3.2785	1.1106	2.7488	3.4574	2.1258	3.8682	3.4706	2.4875	4.1765		1.7809	3.7477	2.5567	3.7477	4.3369	2.7691	2.3971	4.8631	4.3179	3.6429	4.5883
H12	2.1979	3.3226	1.1475	3.4926	2.7799	2.3328	3.2394	4.0461	2.5011	4.2192	1.7809		4.3369	3.8038	2.5567	3.8038	2.3971	3.1822	4.3179	3.3335	4.5883	5.0063
H13	2.1670	3.2785	3.4574	1.1106	2.7488	3.8682	3.4706	2.1258	2.4875	4.1765	3.7477	4.3369		1.7809	3.7477	2.5567	4.8631	4.3179	3.6429	4.5883	2.7691	2.3971
H14	2.1979	3.3226	2.7799	1.1475	3.4926	3.2394	4.0461	2.3328	2.5011	4.2192	2.5567	3.8038	1.7809		4.3369	3.8038	4.3179	3.3335	4.5883	5.0063	2.3971	3.1822
H15	2.1670	3.2785	2.7488	3.4574	1.1106	3.4706	2.1258	3.8682	2.4875	4.1764	3.7477	2.5567	3.7477	4.3369		1.7809	3.6429	4.5883	2.7691	2.3971	4.8631	4.3179
H16	2.1979	3.3226	3.4926	2.7799	1.1475	4.0461	2.3328	3.2394	2.5011	4.2192	4.3369	3.8038	2.5567	3.8038	1.7809		4.5883	5.0063	2.3971	3.1822	4.3179	3.3335
H17	3.2785	2.1670	2.1258	3.8682	3.4706	1.1106	2.7488	3.4574	4.1765	2.4875	2.7691	2.3971	4.8631	4.3179	3.6429	4.5883		1.7809	3.7477	2.5567	3.7477	4.3369
H18	3.3226	2.1979	2.3328	3.2394	4.0461	1.1475	3.4926	2.7799	4.2192	2.5011	2.3971	3.1822	4.3179	3.3335	4.5883	5.0063	1.7809		4.3369	3.8038	2.5567	3.8038
H19	3.2785	2.1670	3.8682	3.4706	2.1258	3.4574	1.1106	2.7488	4.1765	2.4875	4.8631	4.3179	3.6429	4.5883	2.7691	2.3971	3.7477	4.3369		1.7809	3.7477	2.5567
H20	3.3226	2.1979	3.2394	4.0461	2.3328	2.7799	1.1475	3.4926	4.2192	2.5011	4.3179	3.3335	4.5883	5.0063	2.3971	3.1822	2.5567	3.8038	1.7809		4.3369	3.8038
H21	3.2785	2.1670	3.4706	2.1258	3.8682	2.7488	3.4574	1.1106	4.1764	2.4875	3.6429	4.5883	2.7691	2.3971	4.8631	4.3179	3.7477	2.5567	3.7477	4.3369		1.7809
H22	3.3226	2.1979	4.0461	2.3328	3.2394	3.4926	2.7799	1.1475	4.2192	2.5011	4.5883	5.0063	2.3971	3.1822	4.3179	3.3335	4.3369	3.8038	2.5567	3.8038	1.7809

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	109.263	C1	C3	H11	109.240
C1	C3	H12	109.485	C1	C4	C8	109.263
C1	C4	H13	109.240	C1	C4	H14	109.485
C1	C5	C7	109.263	C1	C5	H15	109.240
C1	C5	H17	69.966	C2	C6	C3	109.263
C2	C6	H17	109.240	C2	C6	H18	109.485
C2	C7	C5	109.263	C2	C7	H19	109.240
C2	C7	H20	109.485	C2	C8	C4	109.263
C2	C8	H21	109.240	C2	C8	H22	109.485
C3	C1	C4	108.914	C3	C1	C5	108.914
C3	C1	H9	110.023	C3	C6	H17	105.036
C3	C6	H18	119.180	C4	C1	C5	108.914
C4	C1	H9	110.023	C4	C8	H21	105.035
C4	C8	H22	119.180	C5	C1	H9	110.023
C5	C7	H19	105.035	C5	C7	H20	119.180
C6	C2	C7	108.914	C6	C2	C8	108.914
C6	C2	H10	110.023	C6	C3	H11	105.036
C6	C3	H12	119.180	C7	C2	C8	108.914
C7	C2	H10	110.023	C7	C5	H15	105.035
C7	C5	H16	119.180	C8	C2	H10	110.023
C8	C4	H13	105.035	C8	C4	H14	119.180
H11	C3	H12	104.116	H13	C4	H14	104.116
H15	C5	H16	104.116	H17	C6	H18	104.116
H19	C7	H20	104.116	H21	C8	H22	104.116

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.125
2	C	-0.125
3	C	-0.229
4	C	-0.229
5	C	-0.229
6	C	-0.229
7	C	-0.229
8	C	-0.229
9	H	0.107
10	H	0.107
11	H	0.118
12	H	0.117
13	H	0.118
14	H	0.117
15	H	0.118
16	H	0.117
17	H	0.118
18	H	0.117
19	H	0.118
20	H	0.117
21	H	0.118
22	H	0.117

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	-51.049

Traceless
	x	y	z
x	0.080	0.000	0.000
y	0.000	0.080	0.000
z	0.000	0.000	-0.160

Polar
3z²-r²	-0.321
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	11.549	0.000	0.000
y	0.000	11.549	0.000
z	0.000	0.000	11.549

<r²> (average value of r²) Å²

<r²>	232.555
(<r²>)^1/2	15.250

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)