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 B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-313.398172
Energy at 298.15K	-313.415553
HF Energy	-313.398172
Nuclear repulsion energy	412.470035

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3050	2948	0.00
2	A₁	3040	2939	0.00
3	A₁	3024	2923	0.00
4	A₁	1529	1478	0.00
5	A₁	1358	1312	0.00
6	A₁	1267	1225	0.00
7	A₁	1029	995	0.00
8	A₁	932	901	0.00
9	A₁	789	762	0.00
10	A₁	638	616	0.00
11	A₁	69	67	0.00
12	A₂	3063	2961	1.82
13	A₂	3039	2938	188.38
14	A₂	3016	2915	21.26
15	A₂	1504	1454	2.83
16	A₂	1380	1334	0.19
17	A₂	1140	1102	0.00
18	A₂	997	964	1.29
19	A₂	803	776	0.16
20	A₂	796	769	0.60
21	E	3070	2967	106.75
21	E	3070	2967	106.71
22	E	3044	2942	4.39
22	E	3044	2942	4.39
23	E	3031	2929	86.14
23	E	3031	2929	86.17
24	E	3018	2917	0.59
24	E	3018	2917	0.59
25	E	1508	1458	8.14
25	E	1508	1458	8.15
26	E	1490	1440	0.02
26	E	1490	1440	0.02
27	E	1390	1343	0.00
27	E	1390	1343	0.00
28	E	1354	1309	0.00
28	E	1354	1309	0.00
29	E	1343	1298	0.01
29	E	1343	1298	0.01
30	E	1297	1254	3.32
30	E	1297	1254	3.32
31	E	1261	1219	0.05
31	E	1261	1219	0.05
32	E	1165	1126	0.01
32	E	1165	1126	0.01
33	E	1122	1084	0.01
33	E	1122	1084	0.01
34	E	1060	1025	0.00
34	E	1060	1025	0.00
35	E	964	932	0.00
35	E	964	932	0.00
36	E	873	844	1.86
36	E	873	844	1.85
37	E	831	803	0.47
37	E	831	803	0.47
38	E	510	493	0.00
38	E	510	493	0.00
39	E	377	365	0.03
39	E	377	365	0.03
40	E	281	272	0.00
40	E	281	272	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45219.0 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 43708.7 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 B3LYP/cc-pVTZ

A	B	C
0.08134	0.07835	0.07835

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.295
C2	0.000	0.000	-1.295
C3	-0.028	1.447	0.777
C4	1.267	-0.700	0.777
C5	-1.239	-0.747	0.777
C6	0.028	1.447	-0.777
C7	-1.267	-0.700	-0.777
C8	1.239	-0.747	-0.777
H9	0.000	0.000	2.387
H10	0.000	0.000	-2.387
H11	0.814	2.004	1.193
H12	-0.934	1.944	1.130
H13	1.329	-1.707	1.193
H14	2.150	-0.163	1.130
H15	-2.143	-0.297	1.193
H16	-1.216	-1.781	1.130
H17	-0.814	2.004	-1.193
H18	0.934	1.944	-1.130
H19	-1.329	-1.707	-1.193
H20	-2.150	-0.163	-1.130
H21	2.143	-0.297	-1.193
H22	1.216	-1.781	-1.130

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		2.5904	1.5373	1.5373	1.5373	2.5275	2.5275	2.5275	1.0920	3.6824	2.1658	2.1627	2.1658	2.1627	2.1658	2.1627	3.2972	3.2453	3.2972	3.2453	3.2972	3.2453
C2	2.5904		2.5275	2.5275	2.5275	1.5373	1.5373	1.5373	3.6824	1.0920	3.2972	3.2453	3.2972	3.2453	3.2972	3.2453	2.1658	2.1627	2.1658	2.1627	2.1658	2.1627
C3	1.5373	2.5275		2.5068	2.5068	1.5547	2.9254	2.9724	2.1652	3.4794	1.0918	1.0921	3.4586	2.7314	2.7732	3.4577	2.1930	2.1926	3.9398	3.2763	3.4109	3.9499
C4	1.5373	2.5275	2.5068		2.5068	2.9254	2.9724	1.5547	2.1652	3.4794	2.7732	3.4577	1.0918	1.0921	3.4586	2.7314	3.9398	3.2763	3.4109	3.9499	2.1930	2.1926
C5	1.5373	2.5275	2.5068	2.5068		2.9724	1.5547	2.9254	2.1652	3.4794	3.4586	2.7314	2.7732	3.4577	1.0918	1.0921	3.4109	3.9499	2.1930	2.1926	3.9398	3.2763
C6	2.5275	1.5373	1.5547	2.9254	2.9724		2.5068	2.5068	3.4794	2.1652	2.1930	2.1926	3.9398	3.2763	3.4109	3.9499	1.0918	1.0921	3.4586	2.7314	2.7732	3.4577
C7	2.5275	1.5373	2.9254	2.9724	1.5547	2.5068		2.5068	3.4794	2.1652	3.9398	3.2763	3.4109	3.9499	2.1930	2.1926	2.7732	3.4577	1.0918	1.0921	3.4586	2.7314
C8	2.5275	1.5373	2.9724	1.5547	2.9254	2.5068	2.5068		3.4794	2.1652	3.4109	3.9499	2.1930	2.1926	3.9398	3.2763	3.4586	2.7314	2.7732	3.4577	1.0918	1.0921
H9	1.0920	3.6824	2.1652	2.1652	2.1652	3.4794	3.4794	3.4794		4.7744	2.4711	2.4961	2.4711	2.4961	2.4711	2.4961	4.1831	4.1257	4.1831	4.1257	4.1831	4.1257
H10	3.6824	1.0920	3.4794	3.4794	3.4794	2.1652	2.1652	2.1652	4.7744		4.1831	4.1257	4.1831	4.1257	4.1831	4.1257	2.4711	2.4961	2.4711	2.4961	2.4711	2.4961
H11	2.1658	3.2972	1.0918	2.7732	3.4586	2.1930	3.9398	3.4109	2.4711	4.1831		1.7499	3.7471	2.5472	3.7471	4.2956	2.8883	2.3270	4.9051	4.3452	3.5718	4.4593
H12	2.1627	3.2453	1.0921	3.4577	2.7314	2.1926	3.2763	3.9499	2.4961	4.1257	1.7499		4.2956	3.7350	2.5472	3.7350	2.3270	2.9320	4.3452	3.3206	4.4593	4.8582
H13	2.1658	3.2972	3.4586	1.0918	2.7732	3.9398	3.4109	2.1930	2.4711	4.1831	3.7471	4.2956		1.7499	3.7471	2.5472	4.9051	4.3452	3.5718	4.4593	2.8883	2.3270
H14	2.1627	3.2453	2.7314	1.0921	3.4577	3.2763	3.9499	2.1926	2.4961	4.1257	2.5472	3.7350	1.7499		4.2956	3.7350	4.3452	3.3206	4.4593	4.8582	2.3270	2.9320
H15	2.1658	3.2972	2.7732	3.4586	1.0918	3.4109	2.1930	3.9398	2.4711	4.1831	3.7471	2.5472	3.7471	4.2956		1.7499	3.5718	4.4593	2.8883	2.3270	4.9051	4.3452
H16	2.1627	3.2453	3.4577	2.7314	1.0921	3.9499	2.1926	3.2763	2.4961	4.1257	4.2956	3.7350	2.5472	3.7350	1.7499		4.4593	4.8582	2.3270	2.9320	4.3452	3.3206
H17	3.2972	2.1658	2.1930	3.9398	3.4109	1.0918	2.7732	3.4586	4.1831	2.4711	2.8883	2.3270	4.9051	4.3452	3.5718	4.4593		1.7499	3.7471	2.5472	3.7471	4.2956
H18	3.2453	2.1627	2.1926	3.2763	3.9499	1.0921	3.4577	2.7314	4.1257	2.4961	2.3270	2.9320	4.3452	3.3206	4.4593	4.8582	1.7499		4.2956	3.7350	2.5472	3.7350
H19	3.2972	2.1658	3.9398	3.4109	2.1930	3.4586	1.0918	2.7732	4.1831	2.4711	4.9051	4.3452	3.5718	4.4593	2.8883	2.3270	3.7471	4.2956		1.7499	3.7471	2.5472
H20	3.2453	2.1627	3.2763	3.9499	2.1926	2.7314	1.0921	3.4577	4.1257	2.4961	4.3452	3.3206	4.4593	4.8582	2.3270	2.9320	2.5472	3.7350	1.7499		4.2956	3.7350
H21	3.2972	2.1658	3.4109	2.1930	3.9398	2.7732	3.4586	1.0918	4.1831	2.4711	3.5718	4.4593	2.8883	2.3270	4.9051	4.3452	3.7471	2.5472	3.7471	4.2956		1.7499
H22	3.2453	2.1627	3.9499	2.1926	3.2763	3.4577	2.7314	1.0921	4.1257	2.4961	4.4593	4.8582	2.3270	2.9320	4.3452	3.3206	4.2956	3.7350	2.5472	3.7350	1.7499

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	109.653	C1	C3	H11	109.767
C1	C3	H12	109.506	C1	C4	C8	109.653
C1	C4	H13	109.767	C1	C4	H14	109.506
C1	C5	C7	109.653	C1	C5	H15	109.767
C1	C5	H17	72.656	C2	C6	C3	109.653
C2	C6	H17	109.767	C2	C6	H18	109.506
C2	C7	C5	109.653	C2	C7	H19	109.767
C2	C7	H20	109.506	C2	C8	C4	109.653
C2	C8	H21	109.767	C2	C8	H22	109.506
C3	C1	C4	109.236	C3	C1	C5	109.236
C3	C1	H9	109.705	C3	C6	H17	110.704
C3	C6	H18	110.655	C4	C1	C5	109.236
C4	C1	H9	109.705	C4	C8	H21	110.704
C4	C8	H22	110.655	C5	C1	H9	109.705
C5	C7	H19	110.704	C5	C7	H20	110.655
C6	C2	C7	109.236	C6	C2	C8	109.236
C6	C2	H10	109.705	C6	C3	H11	110.704
C6	C3	H12	110.655	C7	C2	C8	109.236
C7	C2	H10	109.705	C7	C5	H15	110.704
C7	C5	H16	110.655	C8	C2	H10	109.705
C8	C4	H13	110.704	C8	C4	H14	110.655
H11	C3	H12	106.504	H13	C4	H14	106.504
H15	C5	H16	106.504	H17	C6	H18	106.504
H19	C7	H20	106.504	H21	C8	H22	106.504

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.012
2	C	0.012
3	C	-0.188
4	C	-0.188
5	C	-0.188
6	C	-0.188
7	C	-0.188
8	C	-0.188
9	H	0.071
10	H	0.071
11	H	0.081
12	H	0.079
13	H	0.081
14	H	0.079
15	H	0.081
16	H	0.079
17	H	0.081
18	H	0.079
19	H	0.081
20	H	0.079
21	H	0.081
22	H	0.079

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	-52.324	0.000	0.000
y	0.000	-52.324	0.000
z	0.000	0.000	-52.485

Traceless
	x	y	z
x	0.080	0.000	0.000
y	0.000	0.080	0.000
z	0.000	0.000	-0.161

Polar
3z²-r²	-0.322
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	12.781	0.000	0.000
y	0.000	12.782	0.000
z	0.000	0.000	12.890

<r²> (average value of r²) Å²

<r²>	233.560
(<r²>)^1/2	15.283

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-313.398171
Energy at 298.15K	-313.415554
HF Energy	-313.398171
Nuclear repulsion energy	412.468677

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3050	2948	0.00
2	A₁	3040	2939	0.00
3	A₁	3024	2923	0.00
4	A₁	1529	1478	0.00
5	A₁	1358	1312	0.00
6	A₁	1267	1225	0.00
7	A₁	1029	995	0.00
8	A₁	932	901	0.00
9	A₁	789	762	0.00
10	A₁	638	616	0.00
11	A₁	69	67	0.00
12	A₂	3063	2961	1.87
13	A₂	3039	2938	188.37
14	A₂	3016	2915	21.20
15	A₂	1504	1454	2.84
16	A₂	1380	1334	0.19
17	A₂	1140	1102	0.00
18	A₂	997	964	1.29
19	A₂	803	776	0.16
20	A₂	796	770	0.60
21	E	3070	2967	106.72
21	E	3070	2967	106.68
22	E	3044	2942	4.55
22	E	3044	2942	4.55
23	E	3030	2929	85.97
23	E	3030	2929	86.00
24	E	3018	2917	0.61
24	E	3018	2917	0.61
25	E	1508	1458	8.14
25	E	1508	1458	8.15
26	E	1490	1440	0.02
26	E	1490	1440	0.02
27	E	1390	1343	0.00
27	E	1390	1343	0.00
28	E	1354	1309	0.00
28	E	1354	1309	0.00
29	E	1343	1298	0.01
29	E	1343	1298	0.01
30	E	1297	1254	3.32
30	E	1297	1254	3.32
31	E	1261	1219	0.05
31	E	1261	1219	0.05
32	E	1165	1126	0.01
32	E	1165	1126	0.01
33	E	1122	1084	0.01
33	E	1122	1084	0.01
34	E	1060	1025	0.00
34	E	1060	1025	0.00
35	E	964	932	0.00
35	E	964	932	0.00
36	E	873	844	1.86
36	E	873	844	1.85
37	E	831	803	0.47
37	E	831	803	0.47
38	E	510	493	0.00
38	E	510	493	0.00
39	E	377	365	0.03
39	E	377	365	0.03
40	E	281	272	0.00
40	E	281	272	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45218.8 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 43708.5 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 B3LYP/cc-pVTZ

A	B	C
0.08135	0.07835	0.07835

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

Geometric Data calculated at B3LYP/cc-pVTZ

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	1.295	-0.626	0.767
C5	-1.190	-0.808	0.767
C6	0.105	1.434	-0.767
C7	-1.295	-0.626	-0.767
C8	1.190	-0.808	-0.767
H9	0.000	0.000	2.398
H10	0.000	0.000	-2.398
H11	0.735	2.034	1.172
H12	-1.041	1.934	1.204
H13	1.394	-1.653	1.172
H14	2.195	-0.065	1.204
H15	-2.129	-0.381	1.172
H16	-1.154	-1.868	1.204
H17	-0.735	2.034	-1.172
H18	1.041	1.934	-1.204
H19	-1.394	-1.653	-1.172
H20	-2.195	-0.065	-1.204
H21	2.129	-0.381	-1.172
H22	1.154	-1.868	-1.204

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		2.5812	1.5306	1.5306	1.5306	2.5103	2.5103	2.5103	1.1073	3.6885	2.1662	2.1977	2.1662	2.1977	2.1662	2.1977	3.2773	3.3238	3.2773	3.3238	3.2773	3.3238
C2	2.5812		2.5103	2.5103	2.5103	1.5306	1.5306	1.5306	3.6885	1.1073	3.2773	3.3238	3.2773	3.3238	3.2773	3.3238	2.1662	2.1977	2.1662	2.1977	2.1662	2.1977
C3	1.5306	2.5103		2.4911	2.4911	1.5480	2.8307	3.0096	2.1746	3.4762	1.1087	1.1475	3.4565	2.7804	2.7487	3.4928	2.1246	2.3343	3.8671	3.2407	3.4705	4.0471
C4	1.5306	2.5103	2.4911		2.4911	2.8307	3.0096	1.5480	2.1746	3.4762	2.7487	3.4928	1.1087	1.1475	3.4565	2.7804	3.8671	3.2407	3.4705	4.0471	2.1246	2.3343
C5	1.5306	2.5103	2.4911	2.4911		3.0096	1.5480	2.8307	2.1746	3.4762	3.4565	2.7804	2.7487	3.4928	1.1087	1.1475	3.4705	4.0471	2.1246	2.3343	3.8671	3.2407
C6	2.5103	1.5306	1.5480	2.8307	3.0096		2.4911	2.4911	3.4762	2.1746	2.1246	2.3343	3.8671	3.2407	3.4705	4.0471	1.1087	1.1475	3.4565	2.7804	2.7487	3.4928
C7	2.5103	1.5306	2.8307	3.0096	1.5480	2.4911		2.4911	3.4762	2.1746	3.8671	3.2407	3.4705	4.0471	2.1246	2.3343	2.7487	3.4928	1.1087	1.1475	3.4565	2.7804
C8	2.5103	1.5306	3.0096	1.5480	2.8307	2.4911	2.4911		3.4762	2.1746	3.4705	4.0471	2.1246	2.3343	3.8671	3.2407	3.4565	2.7804	2.7487	3.4928	1.1087	1.1475
H9	1.1073	3.6885	2.1746	2.1746	2.1746	3.4762	3.4762	3.4762		4.7959	2.4864	2.4994	2.4864	2.4994	2.4864	2.4994	4.1737	4.2189	4.1737	4.2189	4.1737	4.2189
H10	3.6885	1.1073	3.4762	3.4762	3.4762	2.1746	2.1746	2.1746	4.7959		4.1737	4.2189	4.1737	4.2189	4.1737	4.2189	2.4864	2.4994	2.4864	2.4994	2.4864	2.4994
H11	2.1662	3.2773	1.1087	2.7487	3.4565	2.1246	3.8671	3.4705	2.4864	4.1737		1.7791	3.7463	2.5576	3.7463	4.3358	2.7659	2.3978	4.8605	4.3171	3.6425	4.5883
H12	2.1977	3.3238	1.1475	3.4928	2.7804	2.3343	3.2407	4.0471	2.4994	4.2189	1.7791		4.3358	3.8036	2.5576	3.8036	2.3978	3.1840	4.3171	3.3360	4.5883	5.0076
H13	2.1662	3.2773	3.4565	1.1087	2.7487	3.8671	3.4705	2.1246	2.4864	4.1737	3.7463	4.3358		1.7791	3.7463	2.5576	4.8605	4.3171	3.6425	4.5883	2.7659	2.3978
H14	2.1977	3.3238	2.7804	1.1475	3.4928	3.2407	4.0471	2.3343	2.4994	4.2189	2.5576	3.8036	1.7791		4.3358	3.8036	4.3171	3.3360	4.5883	5.0076	2.3978	3.1840
H15	2.1662	3.2773	2.7487	3.4565	1.1087	3.4705	2.1246	3.8671	2.4864	4.1737	3.7463	2.5576	3.7463	4.3358		1.7791	3.6425	4.5883	2.7659	2.3978	4.8604	4.3171
H16	2.1977	3.3238	3.4928	2.7804	1.1475	4.0471	2.3343	3.2407	2.4994	4.2189	4.3358	3.8036	2.5576	3.8036	1.7791		4.5883	5.0076	2.3978	3.1840	4.3171	3.3360
H17	3.2773	2.1662	2.1246	3.8671	3.4705	1.1087	2.7487	3.4565	4.1737	2.4864	2.7659	2.3978	4.8605	4.3171	3.6425	4.5883		1.7791	3.7463	2.5576	3.7463	4.3358
H18	3.3238	2.1977	2.3343	3.2407	4.0471	1.1475	3.4928	2.7804	4.2189	2.4994	2.3978	3.1840	4.3171	3.3360	4.5883	5.0076	1.7791		4.3358	3.8036	2.5576	3.8036
H19	3.2773	2.1662	3.8671	3.4705	2.1246	3.4565	1.1087	2.7487	4.1737	2.4864	4.8605	4.3171	3.6425	4.5883	2.7659	2.3978	3.7463	4.3358		1.7791	3.7463	2.5576
H20	3.3238	2.1977	3.2407	4.0471	2.3343	2.7804	1.1475	3.4928	4.2189	2.4994	4.3171	3.3360	4.5883	5.0076	2.3978	3.1840	2.5576	3.8036	1.7791		4.3358	3.8036
H21	3.2773	2.1662	3.4705	2.1246	3.8671	2.7487	3.4565	1.1087	4.1737	2.4864	3.6425	4.5883	2.7659	2.3978	4.8604	4.3171	3.7463	2.5576	3.7463	4.3358		1.7791
H22	3.3238	2.1977	4.0471	2.3343	3.2407	3.4928	2.7804	1.1475	4.2189	2.4994	4.5883	5.0076	2.3978	3.1840	4.3171	3.3360	4.3358	3.8036	2.5576	3.8036	1.7791

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	109.250	C1	C3	H11	109.276
C1	C3	H12	109.463	C1	C4	C8	109.250
C1	C4	H13	109.276	C1	C4	H14	109.463
C1	C5	C7	109.250	C1	C5	H15	109.276
C1	C5	H17	69.926	C2	C6	C3	109.250
C2	C6	H17	109.276	C2	C6	H18	109.463
C2	C7	C5	109.250	C2	C7	H19	109.276
C2	C7	H20	109.463	C2	C8	C4	109.250
C2	C8	H21	109.276	C2	C8	H22	109.463
C3	C1	C4	108.927	C3	C1	C5	108.927
C3	C1	H9	110.010	C3	C6	H17	105.000
C3	C6	H18	119.248	C4	C1	C5	108.927
C4	C1	H9	110.010	C4	C8	H21	105.000
C4	C8	H22	119.248	C5	C1	H9	110.010
C5	C7	H19	105.000	C5	C7	H20	119.249
C6	C2	C7	108.927	C6	C2	C8	108.927
C6	C2	H10	110.010	C6	C3	H11	105.000
C6	C3	H12	119.248	C7	C2	C8	108.927
C7	C2	H10	110.010	C7	C5	H15	105.000
C7	C5	H16	119.248	C8	C2	H10	110.010
C8	C4	H13	105.000	C8	C4	H14	119.249
H11	C3	H12	104.081	H13	C4	H14	104.081
H15	C5	H16	104.081	H17	C6	H18	104.081
H19	C7	H20	104.081	H21	C8	H22	104.081

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.012
2	C	0.012
3	C	-0.188
4	C	-0.188
5	C	-0.188
6	C	-0.188
7	C	-0.188
8	C	-0.188
9	H	0.071
10	H	0.071
11	H	0.081
12	H	0.079
13	H	0.081
14	H	0.079
15	H	0.081
16	H	0.079
17	H	0.081
18	H	0.079
19	H	0.081
20	H	0.079
21	H	0.081
22	H	0.079

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	-52.324	0.000	0.000
y	0.000	-52.324	0.000
z	0.000	0.000	-52.486

Traceless
	x	y	z
x	0.081	0.000	0.000
y	0.000	0.081	0.000
z	0.000	0.000	-0.162

Polar
3z²-r²	-0.324
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	12.782	0.000	0.000
y	0.000	12.782	0.000
z	0.000	0.000	12.890

<r²> (average value of r²) Å²

<r²>	233.561
(<r²>)^1/2	15.283

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

using model chemistry: B3LYP/cc-pVTZ

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: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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