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 wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-313.305433
Energy at 298.15K	-313.322849
HF Energy	-313.305433
Nuclear repulsion energy	414.387571

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	2960	0.00
2	A₁	3083	2948	0.00
3	A₁	3062	2927	0.00
4	A₁	1529	1461	0.00
5	A₁	1375	1314	0.00
6	A₁	1276	1220	0.00
7	A₁	1047	1001	0.00
8	A₁	941	900	0.00
9	A₁	636	608	0.00
10	A₁	64	62	0.00
11	A₂	3107	2971	15.40
12	A₂	3085	2949	138.41
13	A₂	3051	2917	47.26
14	A₂	1502	1436	4.25
15	A₂	1391	1330	0.04
16	A₂	1156	1105	0.00
17	A₂	1009	964	1.07
18	A₂	818	782	0.74
19	A₂	782	747	0.29
20	E	3113	2976	90.57
20	E	3113	2976	90.46
21	E	3089	2953	16.06
21	E	3089	2953	16.19
22	E	3064	2929	80.48
22	E	3064	2929	80.73
23	E	3053	2919	4.31
23	E	3053	2919	4.30
24	E	1508	1441	10.26
24	E	1508	1441	10.19
25	E	1488	1422	0.21
25	E	1488	1422	0.20
26	E	1392	1331	0.14
26	E	1392	1330	0.14
27	E	1367	1307	0.02
27	E	1367	1307	0.02
28	E	1351	1291	0.03
28	E	1351	1291	0.03
29	E	1316	1258	3.06
29	E	1316	1258	3.09
30	E	1270	1215	0.35
30	E	1270	1214	0.32
31	E	1170	1119	0.04
31	E	1170	1118	0.03
32	E	1128	1078	0.18
32	E	1128	1078	0.19
33	E	1087	1039	0.05
33	E	1086	1039	0.04
34	E	981	938	0.01
34	E	981	938	0.01
35	E	888	849	1.81
35	E	888	849	1.82
36	E	832	796	0.87
36	E	832	796	0.87
37	E	513	490	0.02
37	E	512	490	0.03
38	E	380	364	0.02
38	E	380	364	0.02
39	E	277	265	0.01
39	E	277	265	0.01
40	S₂	805	769	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45670.7 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 43661.2 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/cc-pVTZ

A	B	C
0.08203	0.07936	0.07936

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.288
C2	0.000	0.000	-1.288
C3	-0.106	1.432	0.765
C4	1.293	-0.624	0.765
C5	-1.187	-0.808	0.765
C6	0.106	1.432	-0.765
C7	-1.293	-0.624	-0.765
C8	1.187	-0.808	-0.765
H9	0.000	0.000	2.394
H10	0.000	0.000	-2.394
H11	0.734	2.031	1.170
H12	-1.042	1.930	1.203
H13	1.392	-1.651	1.170
H14	2.192	-0.063	1.203
H15	-2.126	-0.380	1.170
H16	-1.150	-1.867	1.203
H17	-0.734	2.031	-1.170
H18	1.042	1.930	-1.203
H19	-1.392	-1.651	-1.170
H20	-2.192	-0.063	-1.203
H21	2.126	-0.380	-1.170
H22	1.150	-1.867	-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		2.5755	1.5278	1.5278	1.5278	2.5052	2.5052	2.5052	1.1066	3.6821	2.1627	2.1945	2.1627	2.1945	2.1627	2.1945	3.2716	3.3182	3.2716	3.3182	3.2716	3.3182
C2	2.5755		2.5052	2.5052	2.5052	1.5278	1.5278	1.5278	3.6821	1.1066	3.2716	3.3182	3.2716	3.3182	3.2716	3.3182	2.1627	2.1945	2.1627	2.1945	2.1627	2.1945
C3	1.5278	2.5052		2.4866	2.4866	1.5452	2.8246	3.0048	2.1714	3.4705	1.1083	1.1468	3.4512	2.7757	2.7432	3.4877	2.1210	2.3319	3.8604	3.2338	3.4651	4.0413
C4	1.5278	2.5052	2.4866		2.4866	2.8246	3.0048	1.5452	2.1714	3.4705	2.7432	3.4877	1.1083	1.1468	3.4512	2.7757	3.8604	3.2338	3.4651	4.0413	2.1210	2.3319
C5	1.5278	2.5052	2.4866	2.4866		3.0048	1.5452	2.8246	2.1714	3.4705	3.4512	2.7757	2.7432	3.4877	1.1083	1.1468	3.4651	4.0413	2.1210	2.3319	3.8604	3.2338
C6	2.5052	1.5278	1.5452	2.8246	3.0048		2.4866	2.4866	3.4705	2.1714	2.1210	2.3319	3.8604	3.2338	3.4651	4.0413	1.1083	1.1468	3.4512	2.7757	2.7432	3.4877
C7	2.5052	1.5278	2.8246	3.0048	1.5452	2.4866		2.4866	3.4705	2.1714	3.8604	3.2338	3.4651	4.0413	2.1210	2.3319	2.7432	3.4877	1.1083	1.1468	3.4512	2.7757
C8	2.5052	1.5278	3.0048	1.5452	2.8246	2.4866	2.4866		3.4705	2.1714	3.4651	4.0413	2.1210	2.3319	3.8604	3.2338	3.4512	2.7757	2.7432	3.4877	1.1083	1.1468
H9	1.1066	3.6821	2.1714	2.1714	2.1714	3.4705	3.4705	3.4705		4.7886	2.4824	2.4958	2.4824	2.4958	2.4824	2.4958	4.1674	4.2127	4.1674	4.2127	4.1674	4.2127
H10	3.6821	1.1066	3.4705	3.4705	3.4705	2.1714	2.1714	2.1714	4.7886		4.1674	4.2127	4.1674	4.2127	4.1674	4.2127	2.4824	2.4958	2.4824	2.4958	2.4824	2.4958
H11	2.1627	3.2716	1.1083	2.7432	3.4512	2.1210	3.8604	3.4651	2.4824	4.1674		1.7791	3.7403	2.5512	3.7403	4.3296	2.7623	2.3946	4.8530	4.3097	3.6363	4.5821
H12	2.1945	3.3182	1.1468	3.4877	2.7757	2.3319	3.2338	4.0413	2.4958	4.2127	1.7791		4.3296	3.7982	2.5512	3.7982	2.3946	3.1823	4.3097	3.3282	4.5821	5.0004
H13	2.1627	3.2716	3.4512	1.1083	2.7432	3.8604	3.4651	2.1210	2.4824	4.1674	3.7403	4.3296		1.7791	3.7403	2.5512	4.8530	4.3097	3.6363	4.5821	2.7623	2.3946
H14	2.1945	3.3182	2.7757	1.1468	3.4877	3.2338	4.0413	2.3319	2.4958	4.2127	2.5512	3.7982	1.7791		4.3296	3.7982	4.3097	3.3282	4.5821	5.0004	2.3946	3.1823
H15	2.1627	3.2716	2.7432	3.4512	1.1083	3.4651	2.1210	3.8604	2.4824	4.1674	3.7403	2.5512	3.7403	4.3296		1.7791	3.6363	4.5821	2.7623	2.3946	4.8530	4.3097
H16	2.1945	3.3182	3.4877	2.7757	1.1468	4.0413	2.3319	3.2338	2.4958	4.2127	4.3296	3.7982	2.5512	3.7982	1.7791		4.5821	5.0004	2.3946	3.1823	4.3097	3.3282
H17	3.2716	2.1627	2.1210	3.8604	3.4651	1.1083	2.7432	3.4512	4.1674	2.4824	2.7623	2.3946	4.8530	4.3097	3.6363	4.5821		1.7791	3.7403	2.5512	3.7403	4.3296
H18	3.3182	2.1945	2.3319	3.2338	4.0413	1.1468	3.4877	2.7757	4.2127	2.4958	2.3946	3.1823	4.3097	3.3282	4.5821	5.0004	1.7791		4.3296	3.7982	2.5512	3.7982
H19	3.2716	2.1627	3.8604	3.4651	2.1210	3.4512	1.1083	2.7432	4.1674	2.4824	4.8530	4.3097	3.6363	4.5821	2.7623	2.3946	3.7403	4.3296		1.7791	3.7403	2.5512
H20	3.3182	2.1945	3.2338	4.0413	2.3319	2.7757	1.1468	3.4877	4.2127	2.4958	4.3097	3.3282	4.5821	5.0004	2.3946	3.1823	2.5512	3.7982	1.7791		4.3296	3.7982
H21	3.2716	2.1627	3.4651	2.1210	3.8604	2.7432	3.4512	1.1083	4.1674	2.4824	3.6363	4.5821	2.7623	2.3946	4.8530	4.3097	3.7403	2.5512	3.7403	4.3296		1.7791
H22	3.3182	2.1945	4.0413	2.3319	3.2338	3.4877	2.7757	1.1468	4.2127	2.4958	4.5821	5.0004	2.3946	3.1823	4.3097	3.3282	4.3296	3.7982	2.5512	3.7982	1.7791

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	109.223	C1	C3	H11	109.220
C1	C3	H12	109.450	C1	C4	C8	109.223
C1	C4	H13	109.220	C1	C4	H14	109.450
C1	C5	C7	109.223	C1	C5	H15	109.220
C1	C5	H17	69.906	C2	C6	C3	109.223
C2	C6	H17	109.220	C2	C6	H18	109.450
C2	C7	C5	109.223	C2	C7	H19	109.220
C2	C7	H20	109.450	C2	C8	C4	109.223
C2	C8	H21	109.220	C2	C8	H22	109.450
C3	C1	C4	108.940	C3	C1	C5	108.940
C3	C1	H9	109.997	C3	C6	H17	104.937
C3	C6	H18	119.318	C4	C1	C5	108.940
C4	C1	H9	109.997	C4	C8	H21	104.937
C4	C8	H22	119.318	C5	C1	H9	109.997
C5	C7	H19	104.937	C5	C7	H20	119.318
C6	C2	C7	108.940	C6	C2	C8	108.940
C6	C2	H10	109.997	C6	C3	H11	104.937
C6	C3	H12	119.318	C7	C2	C8	108.940
C7	C2	H10	109.997	C7	C5	H15	104.937
C7	C5	H16	119.318	C8	C2	H10	109.997
C8	C4	H13	104.937	C8	C4	H14	119.318
H11	C3	H12	104.162	H13	C4	H14	104.162
H15	C5	H16	104.162	H17	C6	H18	104.162
H19	C7	H20	104.162	H21	C8	H22	104.162

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.009
2	C	-0.009
3	C	-0.216
4	C	-0.216
5	C	-0.216
6	C	-0.216
7	C	-0.216
8	C	-0.216
9	H	0.086
10	H	0.086
11	H	0.097
12	H	0.093
13	H	0.097
14	H	0.093
15	H	0.097
16	H	0.093
17	H	0.097
18	H	0.093
19	H	0.097
20	H	0.093
21	H	0.097
22	H	0.093

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	-51.603	0.000	0.000
y	0.000	-51.603	0.000
z	0.000	0.000	-51.759

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	12.585	0.000	0.002
y	0.000	12.585	0.000
z	0.002	0.000	12.673

<r²> (average value of r²) Å²

<r²>	230.887
(<r²>)^1/2	15.195

Conformer 2 (D3)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-313.305433
Energy at 298.15K	-313.322855
HF Energy	-313.305433
Nuclear repulsion energy	414.396435

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	2960	0.00
2	A₁	3083	2948	0.00
3	A₁	3062	2927	0.00
4	A₁	1529	1462	0.00
5	A₁	1375	1314	0.00
6	A₁	1277	1220	0.00
7	A₁	1047	1000	0.00
8	A₁	941	900	0.00
9	A₁	805	769	0.00
10	A₁	636	608	0.00
11	A₁	67	64	0.00
12	A₂	3107	2971	15.65
13	A₂	3085	2949	138.13
14	A₂	3051	2917	47.23
15	A₂	1502	1436	4.25
16	A₂	1391	1330	0.04
17	A₂	1156	1105	0.00
18	A₂	1009	965	1.06
19	A₂	818	782	0.74
20	A₂	782	747	0.29
21	E	3113	2976	90.48
21	E	3113	2976	90.37
22	E	3089	2953	16.28
22	E	3089	2953	16.40
23	E	3064	2929	80.56
23	E	3064	2929	80.30
24	E	3053	2919	4.38
24	E	3053	2919	4.37
25	E	1508	1441	10.26
25	E	1508	1441	10.19
26	E	1488	1423	0.21
26	E	1488	1423	0.20
27	E	1392	1331	0.14
27	E	1392	1330	0.14
28	E	1367	1307	0.02
28	E	1367	1307	0.02
29	E	1351	1291	0.03
29	E	1351	1291	0.03
30	E	1316	1258	3.05
30	E	1316	1258	3.08
31	E	1270	1215	0.35
31	E	1270	1214	0.33
32	E	1170	1119	0.04
32	E	1170	1118	0.03
33	E	1128	1079	0.18
33	E	1128	1078	0.19
34	E	1086	1039	0.04
34	E	1086	1039	0.04
35	E	981	938	0.01
35	E	981	938	0.01
36	E	888	849	1.81
36	E	888	849	1.82
37	E	833	796	0.87
37	E	833	796	0.87
38	E	513	490	0.02
38	E	512	490	0.03
39	E	380	364	0.02
39	E	380	364	0.02
40	E	277	265	0.01
40	E	277	265	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45672.8 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 43663.2 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/cc-pVTZ

A	B	C
0.08204	0.07936	0.07936

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.288
C2	0.000	0.000	-1.288
C3	-0.047	1.441	0.770
C4	1.271	-0.679	0.770
C5	-1.224	-0.761	0.770
C6	0.047	1.441	-0.770
C7	-1.271	-0.679	-0.770
C8	1.224	-0.761	-0.770
H9	0.000	0.000	2.379
H10	0.000	0.000	-2.379
H11	0.775	2.014	1.207
H12	-0.966	1.922	1.111
H13	1.356	-1.678	1.207
H14	2.148	-0.125	1.111
H15	-2.132	-0.336	1.207
H16	-1.182	-1.798	1.111
H17	-0.775	2.014	-1.207
H18	0.966	1.922	-1.111
H19	-1.356	-1.678	-1.207
H20	-2.148	-0.125	-1.111
H21	2.132	-0.336	-1.207
H22	1.182	-1.798	-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		2.5763	1.5316	1.5316	1.5316	2.5128	2.5128	2.5128	1.0909	3.6672	2.1594	2.1585	2.1594	2.1585	2.1594	2.1585	3.2992	3.2220	3.2992	3.2220	3.2992	3.2220
C2	2.5763		2.5128	2.5128	2.5128	1.5316	1.5316	1.5316	3.6672	1.0909	3.2992	3.2220	3.2992	3.2220	3.2992	3.2220	2.1594	2.1585	2.1594	2.1585	2.1594	2.1585
C3	1.5316	2.5128		2.4964	2.4964	1.5432	2.8921	2.9726	2.1600	3.4634	1.0938	1.0916	3.4480	2.7172	2.7732	3.4478	2.1839	2.1899	3.9181	3.2246	3.4371	3.9412
C4	1.5316	2.5128	2.4964		2.4964	2.8921	2.9726	1.5432	2.1600	3.4634	2.7732	3.4478	1.0938	1.0916	3.4480	2.7172	3.9181	3.2246	3.4371	3.9412	2.1839	2.1899
C5	1.5316	2.5128	2.4964	2.4964		2.9726	1.5432	2.8921	2.1600	3.4634	3.4480	2.7172	2.7732	3.4479	1.0938	1.0916	3.4371	3.9412	2.1839	2.1899	3.9181	3.2246
C6	2.5128	1.5316	1.5432	2.8921	2.9726		2.4964	2.4964	3.4634	2.1600	2.1839	2.1899	3.9181	3.2246	3.4371	3.9412	1.0938	1.0916	3.4480	2.7172	2.7732	3.4478
C7	2.5128	1.5316	2.8921	2.9726	1.5432	2.4964		2.4964	3.4634	2.1600	3.9181	3.2246	3.4371	3.9412	2.1839	2.1899	2.7732	3.4478	1.0938	1.0916	3.4480	2.7172
C8	2.5128	1.5316	2.9726	1.5432	2.8921	2.4964	2.4964		3.4634	2.1600	3.4371	3.9412	2.1839	2.1899	3.9181	3.2246	3.4480	2.7172	2.7732	3.4479	1.0938	1.0916
H9	1.0909	3.6672	2.1600	2.1600	2.1600	3.4634	3.4634	3.4634		4.7581	2.4555	2.4973	2.4555	2.4973	2.4555	2.4973	4.1856	4.0994	4.1856	4.0994	4.1856	4.0994
H10	3.6672	1.0909	3.4634	3.4634	3.4634	2.1600	2.1600	2.1600	4.7581		4.1856	4.0994	4.1856	4.0994	4.1856	4.0994	2.4555	2.4973	2.4555	2.4973	2.4555	2.4973
H11	2.1594	3.2992	1.0938	2.7732	3.4480	2.1839	3.9181	3.4371	2.4555	4.1856		1.7461	3.7376	2.5429	3.7376	4.2855	2.8697	2.3277	4.8998	4.2999	3.6321	4.4794
H12	2.1585	3.2220	1.0916	3.4478	2.7172	2.1899	3.2246	3.9412	2.4973	4.0994	1.7461		4.2855	3.7259	2.5429	3.7259	2.3277	2.9437	4.2999	3.2434	4.4794	4.8355
H13	2.1594	3.2992	3.4480	1.0938	2.7732	3.9181	3.4371	2.1839	2.4555	4.1856	3.7376	4.2855		1.7461	3.7376	2.5429	4.8998	4.2999	3.6321	4.4794	2.8697	2.3277
H14	2.1585	3.2220	2.7172	1.0916	3.4479	3.2246	3.9412	2.1899	2.4973	4.0994	2.5429	3.7259	1.7461		4.2855	3.7259	4.2999	3.2434	4.4794	4.8355	2.3277	2.9437
H15	2.1594	3.2992	2.7732	3.4480	1.0938	3.4371	2.1839	3.9181	2.4555	4.1856	3.7376	2.5429	3.7376	4.2855		1.7461	3.6321	4.4794	2.8697	2.3277	4.8998	4.2999
H16	2.1585	3.2220	3.4478	2.7172	1.0916	3.9412	2.1899	3.2246	2.4973	4.0994	4.2855	3.7259	2.5429	3.7259	1.7461		4.4794	4.8355	2.3277	2.9437	4.2999	3.2434
H17	3.2992	2.1594	2.1839	3.9181	3.4371	1.0938	2.7732	3.4480	4.1856	2.4555	2.8697	2.3277	4.8998	4.2999	3.6321	4.4794		1.7461	3.7376	2.5429	3.7376	4.2855
H18	3.2220	2.1585	2.1899	3.2246	3.9412	1.0916	3.4478	2.7172	4.0994	2.4973	2.3277	2.9437	4.2999	3.2434	4.4794	4.8355	1.7461		4.2855	3.7259	2.5429	3.7259
H19	3.2992	2.1594	3.9181	3.4371	2.1839	3.4480	1.0938	2.7732	4.1856	2.4555	4.8998	4.2999	3.6321	4.4794	2.8697	2.3277	3.7376	4.2855		1.7461	3.7376	2.5429
H20	3.2220	2.1585	3.2246	3.9412	2.1899	2.7172	1.0916	3.4479	4.0994	2.4973	4.2999	3.2434	4.4794	4.8355	2.3277	2.9437	2.5429	3.7259	1.7461		4.2855	3.7259
H21	3.2992	2.1594	3.4371	2.1839	3.9181	2.7732	3.4480	1.0938	4.1856	2.4555	3.6321	4.4794	2.8697	2.3277	4.8998	4.2999	3.7376	2.5429	3.7376	4.2855		1.7461
H22	3.2220	2.1585	3.9412	2.1899	3.2246	3.4478	2.7172	1.0916	4.0994	2.4973	4.4794	4.8355	2.3277	2.9437	4.2999	3.2434	4.2855	3.7259	2.5429	3.7259	1.7461

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	109.614	C1	C3	H11	109.548
C1	C3	H12	109.604	C1	C4	C8	109.614
C1	C4	H13	109.548	C1	C4	H14	109.604
C1	C5	C7	109.614	C1	C5	H15	109.548
C1	C5	H17	71.878	C2	C6	C3	109.614
C2	C6	H17	109.548	C2	C6	H18	109.604
C2	C7	C5	109.614	C2	C7	H19	109.548
C2	C7	H20	109.604	C2	C8	C4	109.614
C2	C8	H21	109.548	C2	C8	H22	109.604
C3	C1	C4	109.173	C3	C1	C5	109.173
C3	C1	H9	109.768	C3	C6	H17	110.664
C3	C6	H18	111.278	C4	C1	C5	109.173
C4	C1	H9	109.768	C4	C8	H21	110.664
C4	C8	H22	111.278	C5	C1	H9	109.768
C5	C7	H19	110.664	C5	C7	H20	111.278
C6	C2	C7	109.173	C6	C2	C8	109.173
C6	C2	H10	109.768	C6	C3	H11	110.664
C6	C3	H12	111.278	C7	C2	C8	109.173
C7	C2	H10	109.768	C7	C5	H15	110.664
C7	C5	H16	111.278	C8	C2	H10	109.768
C8	C4	H13	110.664	C8	C4	H14	111.278
H11	C3	H12	106.068	H13	C4	H14	106.068
H15	C5	H16	106.068	H17	C6	H18	106.068
H19	C7	H20	106.068	H21	C8	H22	106.068

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.009
2	C	-0.009
3	C	-0.216
4	C	-0.216
5	C	-0.216
6	C	-0.216
7	C	-0.216
8	C	-0.216
9	H	0.086
10	H	0.086
11	H	0.097
12	H	0.093
13	H	0.097
14	H	0.093
15	H	0.097
16	H	0.093
17	H	0.097
18	H	0.093
19	H	0.097
20	H	0.093
21	H	0.097
22	H	0.093

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	-51.603	0.000	0.000
y	0.000	-51.603	0.000
z	0.000	0.000	-51.759

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	12.585	0.000	0.002
y	0.000	12.585	0.000
z	0.002	0.000	12.672

<r²> (average value of r²) Å²

<r²>	230.874
(<r²>)^1/2	15.195

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

using model chemistry: wB97X-D/cc-pVTZ

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: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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