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/6-311G**

	hartrees
Energy at 0K	-313.279862
Energy at 298.15K	-313.297246
HF Energy	-313.279862
Nuclear repulsion energy	413.424954

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	2957	0.00
2	A₁	3080	2946	0.00
3	A₁	3058	2925	0.00
4	A₁	1528	1461	0.00
5	A₁	1374	1315	0.00
6	A₁	1272	1216	0.00
7	A₁	1047	1001	0.00
8	A₁	936	895	0.00
9	A₁	803	768	0.00
10	A₁	633	606	0.00
11	A₁	59	56	0.00
12	A₂	3104	2969	15.03
13	A₂	3081	2947	142.78
14	A₂	3046	2913	51.39
15	A₂	1499	1434	4.51
16	A₂	1385	1325	0.11
17	A₂	1154	1104	0.00
18	A₂	1006	962	1.23
19	A₂	818	782	0.82
20	A₂	779	746	0.24
21	E	3110	2975	94.61
21	E	3110	2975	94.65
22	E	3086	2952	14.76
22	E	3086	2952	14.83
23	E	3059	2926	83.16
23	E	3059	2926	82.99
24	E	3048	2915	4.01
24	E	3048	2915	4.01
25	E	1506	1440	11.31
25	E	1506	1440	11.23
26	E	1484	1420	0.25
26	E	1484	1420	0.26
27	E	1389	1329	0.29
27	E	1389	1328	0.30
28	E	1367	1308	0.03
28	E	1367	1308	0.02
29	E	1344	1286	0.01
29	E	1344	1286	0.01
30	E	1316	1259	3.52
30	E	1316	1259	3.53
31	E	1268	1213	0.36
31	E	1268	1213	0.33
32	E	1171	1120	0.07
32	E	1170	1119	0.07
33	E	1125	1076	0.19
33	E	1125	1076	0.20
34	E	1088	1041	0.07
34	E	1088	1041	0.07
35	E	980	937	0.01
35	E	979	937	0.01
36	E	889	850	1.94
36	E	889	850	1.95
37	E	830	794	1.12
37	E	830	794	1.13
38	E	512	489	0.02
38	E	511	489	0.03
39	E	381	364	0.03
39	E	381	364	0.03
40	E	277	265	0.01
40	E	277	265	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45603.9 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 43620.1 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/6-311G**

A	B	C
0.08168	0.07898	0.07898

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

Geometric Data calculated at wB97X-D/6-311G**

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	-0.106	1.434	0.766
C4	1.294	-0.625	0.766
C5	-1.189	-0.808	0.766
C6	0.106	1.434	-0.766
C7	-1.294	-0.625	-0.766
C8	1.189	-0.808	-0.766
H9	0.000	0.000	2.398
H10	0.000	0.000	-2.398
H11	0.735	2.033	1.172
H12	-1.042	1.932	1.203
H13	1.393	-1.653	1.172
H14	2.194	-0.063	1.203
H15	-2.128	-0.380	1.172
H16	-1.152	-1.868	1.203
H17	-0.735	2.033	-1.172
H18	1.042	1.932	-1.203
H19	-1.393	-1.653	-1.172
H20	-2.194	-0.063	-1.203
H21	2.128	-0.380	-1.172
H22	1.152	-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		2.5794	1.5297	1.5297	1.5297	2.5086	2.5086	2.5086	1.1078	3.6872	2.1652	2.1966	2.1652	2.1966	2.1652	2.1966	3.2762	3.3214	3.2762	3.3214	3.2762	3.3214
C2	2.5794		2.5086	2.5086	2.5086	1.5297	1.5297	1.5297	3.6872	1.1078	3.2762	3.3214	3.2762	3.3214	3.2762	3.3214	2.1652	2.1966	2.1652	2.1966	2.1652	2.1966
C3	1.5297	2.5086		2.4896	2.4896	1.5470	2.8285	3.0081	2.1742	3.4750	1.1095	1.1472	3.4553	2.7784	2.7467	3.4911	2.1243	2.3331	3.8656	3.2374	3.4692	4.0450
C4	1.5297	2.5086	2.4896		2.4896	2.8285	3.0081	1.5470	2.1742	3.4750	2.7467	3.4911	1.1095	1.1472	3.4553	2.7784	3.8656	3.2374	3.4692	4.0450	2.1243	2.3331
C5	1.5297	2.5086	2.4896	2.4896		3.0081	1.5470	2.8285	2.1742	3.4750	3.4553	2.7784	2.7467	3.4911	1.1095	1.1472	3.4692	4.0450	2.1243	2.3331	3.8656	3.2374
C6	2.5086	1.5297	1.5470	2.8285	3.0081		2.4896	2.4896	3.4750	2.1742	2.1243	2.3331	3.8656	3.2374	3.4692	4.0450	1.1095	1.1472	3.4553	2.7784	2.7467	3.4911
C7	2.5086	1.5297	2.8285	3.0081	1.5470	2.4896		2.4896	3.4750	2.1742	3.8656	3.2374	3.4692	4.0450	2.1243	2.3331	2.7467	3.4911	1.1095	1.1472	3.4553	2.7784
C8	2.5086	1.5297	3.0081	1.5470	2.8285	2.4896	2.4896		3.4750	2.1742	3.4692	4.0450	2.1243	2.3331	3.8656	3.2374	3.4553	2.7784	2.7467	3.4911	1.1095	1.1472
H9	1.1078	3.6872	2.1742	2.1742	2.1742	3.4750	3.4750	3.4750		4.7951	2.4852	2.4989	2.4852	2.4989	2.4852	2.4989	4.1732	4.2168	4.1732	4.2168	4.1732	4.2168
H10	3.6872	1.1078	3.4750	3.4750	3.4750	2.1742	2.1742	2.1742	4.7951		4.1732	4.2168	4.1732	4.2168	4.1732	4.2168	2.4852	2.4989	2.4852	2.4989	2.4852	2.4989
H11	2.1652	3.2762	1.1095	2.7467	3.4553	2.1243	3.8656	3.4692	2.4852	4.1732		1.7805	3.7447	2.5544	3.7447	4.3341	2.7670	2.3968	4.8594	4.3148	3.6409	4.5864
H12	2.1966	3.3214	1.1472	3.4911	2.7784	2.3331	3.2374	4.0450	2.4989	4.2168	1.7805		4.3341	3.8017	2.5544	3.8017	2.3968	3.1831	4.3148	3.3313	4.5864	5.0044
H13	2.1652	3.2762	3.4553	1.1095	2.7467	3.8656	3.4692	2.1243	2.4852	4.1732	3.7447	4.3341		1.7805	3.7447	2.5544	4.8594	4.3148	3.6409	4.5864	2.7670	2.3968
H14	2.1966	3.3214	2.7784	1.1472	3.4911	3.2374	4.0450	2.3331	2.4989	4.2168	2.5544	3.8017	1.7805		4.3341	3.8017	4.3148	3.3313	4.5864	5.0044	2.3968	3.1831
H15	2.1652	3.2762	2.7467	3.4553	1.1095	3.4692	2.1243	3.8656	2.4852	4.1732	3.7447	2.5544	3.7447	4.3341		1.7805	3.6409	4.5864	2.7670	2.3968	4.8594	4.3148
H16	2.1966	3.3214	3.4911	2.7784	1.1472	4.0450	2.3331	3.2374	2.4989	4.2168	4.3341	3.8017	2.5544	3.8017	1.7805		4.5864	5.0044	2.3968	3.1831	4.3148	3.3313
H17	3.2762	2.1652	2.1243	3.8656	3.4692	1.1095	2.7467	3.4553	4.1732	2.4852	2.7670	2.3968	4.8594	4.3148	3.6409	4.5864		1.7805	3.7447	2.5544	3.7447	4.3341
H18	3.3214	2.1966	2.3331	3.2374	4.0450	1.1472	3.4911	2.7784	4.2168	2.4989	2.3968	3.1831	4.3148	3.3313	4.5864	5.0044	1.7805		4.3341	3.8017	2.5544	3.8017
H19	3.2762	2.1652	3.8656	3.4692	2.1243	3.4553	1.1095	2.7467	4.1732	2.4852	4.8594	4.3148	3.6409	4.5864	2.7670	2.3968	3.7447	4.3341		1.7805	3.7447	2.5544
H20	3.3214	2.1966	3.2374	4.0450	2.3331	2.7784	1.1472	3.4911	4.2168	2.4989	4.3148	3.3313	4.5864	5.0044	2.3968	3.1831	2.5544	3.8017	1.7805		4.3341	3.8017
H21	3.2762	2.1652	3.4692	2.1243	3.8656	2.7467	3.4553	1.1095	4.1732	2.4852	3.6409	4.5864	2.7670	2.3968	4.8594	4.3148	3.7447	2.5544	3.7447	4.3341		1.7805
H22	3.3214	2.1966	4.0450	2.3331	3.2374	3.4911	2.7784	1.1472	4.2168	2.4989	4.5864	5.0044	2.3968	3.1831	4.3148	3.3313	4.3341	3.8017	2.5544	3.8017	1.7805

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	109.241	C1	C3	H11	109.213
C1	C3	H12	109.457	C1	C4	C8	109.241
C1	C4	H13	109.213	C1	C4	H14	109.457
C1	C5	C7	109.241	C1	C5	H15	109.213
C1	C5	H17	69.935	C2	C6	C3	109.241
C2	C6	H17	109.213	C2	C6	H18	109.457
C2	C7	C5	109.241	C2	C7	H19	109.213
C2	C7	H20	109.457	C2	C8	C4	109.241
C2	C8	H21	109.213	C2	C8	H22	109.457
C3	C1	C4	108.929	C3	C1	C5	108.929
C3	C1	H9	110.008	C3	C6	H17	104.997
C3	C6	H18	119.244	C4	C1	C5	108.929
C4	C1	H9	110.008	C4	C8	H21	104.997
C4	C8	H22	119.244	C5	C1	H9	110.008
C5	C7	H19	104.997	C5	C7	H20	119.244
C6	C2	C7	108.929	C6	C2	C8	108.929
C6	C2	H10	110.008	C6	C3	H11	104.997
C6	C3	H12	119.244	C7	C2	C8	108.929
C7	C2	H10	110.008	C7	C5	H15	104.997
C7	C5	H16	119.244	C8	C2	H10	110.008
C8	C4	H13	104.997	C8	C4	H14	119.244
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/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.233
2	C	-0.233
3	C	-0.206
4	C	-0.206
5	C	-0.206
6	C	-0.206
7	C	-0.206
8	C	-0.206
9	H	0.122
10	H	0.122
11	H	0.123
12	H	0.120
13	H	0.123
14	H	0.120
15	H	0.123
16	H	0.120
17	H	0.123
18	H	0.120
19	H	0.123
20	H	0.120
21	H	0.123
22	H	0.120

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	-51.757	0.000	0.000
y	0.000	-51.757	0.000
z	0.000	0.000	-51.882

Traceless
	x	y	z
x	0.063	0.000	0.000
y	0.000	0.063	0.000
z	0.000	0.000	-0.125

Polar
3z²-r²	-0.251
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	12.225	0.000	0.002
y	0.000	12.226	0.000
z	0.002	0.000	12.236

<r²> (average value of r²) Å²

<r²>	231.906
(<r²>)^1/2	15.228

Conformer 2 (D3)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-313.279862
Energy at 298.15K	-313.297246
HF Energy	-313.279862
Nuclear repulsion energy	413.425496

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	2957	0.00
2	A₁	3080	2946	0.00
3	A₁	3058	2925	0.00
4	A₁	1528	1461	0.00
5	A₁	1374	1315	0.00
6	A₁	1272	1216	0.00
7	A₁	1047	1001	0.00
8	A₁	936	895	0.00
9	A₁	803	768	0.00
10	A₁	633	606	0.00
11	A₁	58	56	0.00
12	A₂	3104	2969	14.94
13	A₂	3081	2947	143.06
14	A₂	3046	2913	51.25
15	A₂	1499	1434	4.51
16	A₂	1385	1325	0.11
17	A₂	1154	1104	0.00
18	A₂	1006	962	1.23
19	A₂	818	782	0.83
20	A₂	779	746	0.24
21	E	3110	2975	94.64
21	E	3110	2975	94.67
22	E	3086	2952	14.69
22	E	3086	2952	14.76
23	E	3059	2926	83.03
23	E	3059	2926	83.20
24	E	3048	2915	3.99
24	E	3048	2915	3.99
25	E	1506	1440	11.31
25	E	1506	1440	11.23
26	E	1484	1420	0.25
26	E	1484	1420	0.26
27	E	1389	1329	0.29
27	E	1389	1329	0.30
28	E	1367	1308	0.03
28	E	1367	1308	0.02
29	E	1344	1286	0.01
29	E	1344	1286	0.01
30	E	1316	1259	3.53
30	E	1316	1259	3.53
31	E	1268	1213	0.36
31	E	1268	1213	0.33
32	E	1171	1120	0.07
32	E	1170	1119	0.07
33	E	1125	1076	0.19
33	E	1125	1076	0.20
34	E	1088	1041	0.07
34	E	1088	1041	0.07
35	E	980	937	0.01
35	E	979	937	0.01
36	E	889	850	1.94
36	E	889	850	1.95
37	E	830	794	1.12
37	E	830	794	1.13
38	E	512	489	0.02
38	E	511	489	0.03
39	E	381	364	0.03
39	E	381	364	0.03
40	E	277	265	0.01
40	E	277	265	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45603.8 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 43620.0 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/6-311G**

A	B	C
0.08168	0.07898	0.07898

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.292
C2	0.000	0.000	-1.292
C3	-0.047	1.444	0.772
C4	1.274	-0.681	0.772
C5	-1.227	-0.762	0.772
C6	0.047	1.444	-0.772
C7	-1.274	-0.681	-0.772
C8	1.227	-0.762	-0.772
H9	0.000	0.000	2.386
H10	0.000	0.000	-2.386
H11	0.778	2.019	1.211
H12	-0.968	1.927	1.113
H13	1.360	-1.683	1.211
H14	2.152	-0.125	1.113
H15	-2.137	-0.336	1.211
H16	-1.185	-1.801	1.113
H17	-0.778	2.019	-1.211
H18	0.968	1.927	-1.113
H19	-1.360	-1.683	-1.211
H20	-2.152	-0.125	-1.113
H21	2.137	-0.336	-1.211
H22	1.185	-1.801	-1.113

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		2.5835	1.5352	1.5352	1.5352	2.5191	2.5191	2.5191	1.0938	3.6774	2.1649	2.1634	2.1649	2.1634	2.1649	2.1634	3.3079	3.2298	3.3079	3.2298	3.3079	3.2298
C2	2.5835		2.5191	2.5191	2.5191	1.5352	1.5352	1.5352	3.6774	1.0938	3.3079	3.2298	3.3079	3.2298	3.3079	3.2298	2.1649	2.1634	2.1649	2.1634	2.1649	2.1634
C3	1.5352	2.5191		2.5020	2.5020	1.5469	2.8993	2.9789	2.1657	3.4724	1.0966	1.0944	3.4563	2.7229	2.7803	3.4558	2.1899	2.1946	3.9281	3.2325	3.4450	3.9498
C4	1.5352	2.5191	2.5020		2.5020	2.8993	2.9789	1.5469	2.1657	3.4724	2.7803	3.4558	1.0966	1.0944	3.4563	2.7229	3.9281	3.2325	3.4450	3.9498	2.1899	2.1946
C5	1.5352	2.5191	2.5020	2.5020		2.9789	1.5469	2.8993	2.1657	3.4724	3.4563	2.7229	2.7803	3.4558	1.0966	1.0944	3.4450	3.9498	2.1899	2.1946	3.9281	3.2325
C6	2.5191	1.5352	1.5469	2.8993	2.9789		2.5020	2.5020	3.4724	2.1657	2.1899	2.1946	3.9281	3.2325	3.4450	3.9498	1.0966	1.0944	3.4563	2.7229	2.7803	3.4558
C7	2.5191	1.5352	2.8993	2.9789	1.5469	2.5020		2.5020	3.4724	2.1657	3.9281	3.2325	3.4450	3.9498	2.1899	2.1946	2.7803	3.4558	1.0966	1.0944	3.4563	2.7229
C8	2.5191	1.5352	2.9789	1.5469	2.8993	2.5020	2.5020		3.4724	2.1657	3.4450	3.9498	2.1899	2.1946	3.9281	3.2325	3.4563	2.7229	2.7803	3.4558	1.0966	1.0944
H9	1.0938	3.6774	2.1657	2.1657	2.1657	3.4724	3.4724	3.4724		4.7712	2.4619	2.5035	2.4619	2.5035	2.4619	2.5035	4.1968	4.1097	4.1968	4.1097	4.1968	4.1097
H10	3.6774	1.0938	3.4724	3.4724	3.4724	2.1657	2.1657	2.1657	4.7712		4.1968	4.1097	4.1968	4.1097	4.1968	4.1097	2.4619	2.5035	2.4619	2.5035	2.4619	2.5035
H11	2.1649	3.3079	1.0966	2.7803	3.4563	2.1899	3.9281	3.4450	2.4619	4.1968		1.7505	3.7471	2.5488	3.7471	4.2958	2.8777	2.3334	4.9125	4.3106	3.6409	4.4900
H12	2.1634	3.2298	1.0944	3.4558	2.7229	2.1946	3.2325	3.9498	2.5035	4.1097	1.7505		4.2958	3.7343	2.5488	3.7343	2.3334	2.9500	4.3106	3.2511	4.4900	4.8463
H13	2.1649	3.3079	3.4563	1.0966	2.7803	3.9281	3.4450	2.1899	2.4619	4.1968	3.7471	4.2958		1.7505	3.7471	2.5488	4.9125	4.3106	3.6409	4.4900	2.8777	2.3334
H14	2.1634	3.2298	2.7229	1.0944	3.4558	3.2325	3.9498	2.1946	2.5035	4.1097	2.5488	3.7343	1.7505		4.2958	3.7343	4.3106	3.2511	4.4900	4.8463	2.3334	2.9500
H15	2.1649	3.3079	2.7803	3.4563	1.0966	3.4450	2.1899	3.9281	2.4619	4.1968	3.7471	2.5488	3.7471	4.2958		1.7505	3.6409	4.4900	2.8777	2.3334	4.9125	4.3106
H16	2.1634	3.2298	3.4558	2.7229	1.0944	3.9498	2.1946	3.2325	2.5035	4.1097	4.2958	3.7343	2.5488	3.7343	1.7505		4.4900	4.8463	2.3334	2.9500	4.3106	3.2511
H17	3.3079	2.1649	2.1899	3.9281	3.4450	1.0966	2.7803	3.4563	4.1968	2.4619	2.8777	2.3334	4.9125	4.3106	3.6409	4.4900		1.7505	3.7471	2.5488	3.7471	4.2958
H18	3.2298	2.1634	2.1946	3.2325	3.9498	1.0944	3.4558	2.7229	4.1097	2.5035	2.3334	2.9500	4.3106	3.2511	4.4900	4.8463	1.7505		4.2958	3.7343	2.5488	3.7343
H19	3.3079	2.1649	3.9281	3.4450	2.1899	3.4563	1.0966	2.7803	4.1968	2.4619	4.9125	4.3106	3.6409	4.4900	2.8777	2.3334	3.7471	4.2958		1.7505	3.7471	2.5488
H20	3.2298	2.1634	3.2325	3.9498	2.1946	2.7229	1.0944	3.4558	4.1097	2.5035	4.3106	3.2511	4.4900	4.8463	2.3334	2.9500	2.5488	3.7343	1.7505		4.2958	3.7343
H21	3.3079	2.1649	3.4450	2.1899	3.9281	2.7803	3.4563	1.0966	4.1968	2.4619	3.6409	4.4900	2.8777	2.3334	4.9125	4.3106	3.7471	2.5488	3.7471	4.2958		1.7505
H22	3.2298	2.1634	3.9498	2.1946	3.2325	3.4558	2.7229	1.0944	4.1097	2.5035	4.4900	4.8463	2.3334	2.9500	4.3106	3.2511	4.2958	3.7343	2.5488	3.7343	1.7505

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	109.639	C1	C3	H11	109.563
C1	C3	H12	109.573	C1	C4	C8	109.639
C1	C4	H13	109.563	C1	C4	H14	109.573
C1	C5	C7	109.639	C1	C5	H15	109.563
C1	C5	H17	71.921	C2	C6	C3	109.639
C2	C6	H17	109.563	C2	C6	H18	109.573
C2	C7	C5	109.639	C2	C7	H19	109.563
C2	C7	H20	109.573	C2	C8	C4	109.639
C2	C8	H21	109.563	C2	C8	H22	109.573
C3	C1	C4	109.152	C3	C1	C5	109.152
C3	C1	H9	109.789	C3	C6	H17	110.721
C3	C6	H18	111.222	C4	C1	C5	109.152
C4	C1	H9	109.789	C4	C8	H21	110.721
C4	C8	H22	111.222	C5	C1	H9	109.789
C5	C7	H19	110.721	C5	C7	H20	111.222
C6	C2	C7	109.152	C6	C2	C8	109.152
C6	C2	H10	109.789	C6	C3	H11	110.721
C6	C3	H12	111.222	C7	C2	C8	109.152
C7	C2	H10	109.789	C7	C5	H15	110.721
C7	C5	H16	111.222	C8	C2	H10	109.789
C8	C4	H13	110.721	C8	C4	H14	111.222
H11	C3	H12	106.057	H13	C4	H14	106.057
H15	C5	H16	106.057	H17	C6	H18	106.057
H19	C7	H20	106.057	H21	C8	H22	106.057

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.233
2	C	-0.233
3	C	-0.206
4	C	-0.206
5	C	-0.206
6	C	-0.206
7	C	-0.206
8	C	-0.206
9	H	0.122
10	H	0.122
11	H	0.123
12	H	0.120
13	H	0.123
14	H	0.120
15	H	0.123
16	H	0.120
17	H	0.123
18	H	0.120
19	H	0.123
20	H	0.120
21	H	0.123
22	H	0.120

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	-51.757	0.000	0.000
y	0.000	-51.757	0.000
z	0.000	0.000	-51.882

Traceless
	x	y	z
x	0.063	0.000	0.000
y	0.000	0.063	0.000
z	0.000	0.000	-0.126

Polar
3z²-r²	-0.252
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	12.225	0.000	0.002
y	0.000	12.225	0.000
z	0.002	0.000	12.236

<r²> (average value of r²) Å²

<r²>	231.907
(<r²>)^1/2	15.229

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

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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