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/CEP-121G

	hartrees
Energy at 0K	-53.562702
Energy at 298.15K	-53.580074
HF Energy	-53.562702
Nuclear repulsion energy	222.078294

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3022	2945	0.00
2	A₁	3012	2935	0.00
3	A₁	2983	2907	0.00
4	A₁	1546	1506	0.00
5	A₁	1354	1319	0.00
6	A₁	1260	1227	0.00
7	A₁	1036	1010	0.00
8	A₁	939	915	0.00
9	A₁	777	757	0.00
10	A₁	629	613	0.00
11	A₁	75	73	0.00
12	A₂	3038	2960	1.36
13	A₂	3006	2929	280.86
14	A₂	2971	2895	37.72
15	A₂	1523	1484	3.46
16	A₂	1372	1337	1.05
17	A₂	1134	1105	0.00
18	A₂	986	961	1.36
19	A₂	802	781	0.01
20	A₂	787	767	1.06
21	E	3049	2971	162.58
21	E	3049	2971	162.44
22	E	3018	2941	1.79
22	E	3018	2941	1.79
23	E	2991	2915	131.30
23	E	2991	2915	131.30
24	E	2974	2898	0.40
24	E	2974	2898	0.40
25	E	1526	1487	11.12
25	E	1526	1487	11.13
26	E	1510	1471	0.02
26	E	1510	1471	0.02
27	E	1390	1354	0.01
27	E	1390	1354	0.01
28	E	1355	1320	0.00
28	E	1355	1320	0.00
29	E	1342	1308	0.01
29	E	1342	1308	0.01
30	E	1295	1262	4.71
30	E	1295	1262	4.71
31	E	1255	1223	0.02
31	E	1255	1223	0.02
32	E	1166	1136	0.23
32	E	1166	1136	0.23
33	E	1122	1094	0.01
33	E	1122	1094	0.01
34	E	1066	1039	0.02
34	E	1066	1039	0.02
35	E	968	943	0.00
35	E	968	943	0.00
36	E	870	848	3.76
36	E	870	848	3.76
37	E	827	806	0.40
37	E	827	806	0.40
38	E	508	495	0.00
38	E	508	495	0.00
39	E	370	361	0.04
39	E	370	361	0.04
40	E	277	270	0.00
40	E	277	270	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45001.0 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 43853.5 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/CEP-121G

A	B	C
0.07912	0.07625	0.07625

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.313
C2	0.000	0.000	-1.313
C3	-0.022	1.469	0.788
C4	1.283	-0.715	0.788
C5	-1.261	-0.754	0.788
C6	0.022	1.469	-0.788
C7	-1.283	-0.715	-0.788
C8	1.261	-0.754	-0.788
H9	0.000	0.000	2.414
H10	0.000	0.000	-2.414
H11	0.834	2.023	1.201
H12	-0.930	1.974	1.151
H13	1.335	-1.733	1.201
H14	2.175	-0.182	1.151
H15	-2.168	-0.289	1.201
H16	-1.245	-1.792	1.151
H17	-0.834	2.023	-1.201
H18	0.930	1.974	-1.151
H19	-1.335	-1.733	-1.201
H20	-2.175	-0.182	-1.151
H21	2.168	-0.289	-1.201
H22	1.245	-1.792	-1.151

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		2.6266	1.5600	1.5600	1.5600	2.5636	2.5636	2.5636	1.1003	3.7269	2.1905	2.1884	2.1905	2.1884	2.1905	2.1884	3.3327	3.2914	3.3327	3.2914	3.3327	3.2914
C2	2.6266		2.5636	2.5636	2.5636	1.5600	1.5600	1.5600	3.7269	1.1003	3.3327	3.2914	3.3327	3.2914	3.3327	3.2914	2.1905	2.1884	2.1905	2.1884	2.1905	2.1884
C3	1.5600	2.5636		2.5441	2.5441	1.5761	2.9732	3.0112	2.1911	3.5222	1.1000	1.1003	3.5020	2.7720	2.8048	3.5015	2.2181	2.2179	3.9912	3.3340	3.4416	3.9996
C4	1.5600	2.5636	2.5441		2.5441	2.9732	3.0112	1.5761	2.1911	3.5222	2.8048	3.5015	1.1000	1.1003	3.5020	2.7720	3.9912	3.3340	3.4416	3.9996	2.2181	2.2179
C5	1.5600	2.5636	2.5441	2.5441		3.0112	1.5761	2.9732	2.1911	3.5222	3.5020	2.7720	2.8048	3.5015	1.1000	1.1003	3.4416	3.9996	2.2181	2.2179	3.9912	3.3340
C6	2.5636	1.5600	1.5761	2.9732	3.0112		2.5441	2.5441	3.5222	2.1911	2.2181	2.2179	3.9912	3.3340	3.4416	3.9996	1.1000	1.1003	3.5020	2.7720	2.8048	3.5015
C7	2.5636	1.5600	2.9732	3.0112	1.5761	2.5441		2.5441	3.5222	2.1911	3.9912	3.3340	3.4416	3.9996	2.2181	2.2179	2.8048	3.5015	1.1000	1.1003	3.5020	2.7720
C8	2.5636	1.5600	3.0112	1.5761	2.9732	2.5441	2.5441		3.5222	2.1911	3.4416	3.9996	2.2181	2.2179	3.9912	3.3340	3.5020	2.7720	2.8048	3.5015	1.1000	1.1003
H9	1.1003	3.7269	2.1911	2.1911	2.1911	3.5222	3.5222	3.5222		4.8272	2.5012	2.5214	2.5012	2.5214	2.5012	2.5214	4.2250	4.1793	4.2250	4.1793	4.2250	4.1793
H10	3.7269	1.1003	3.5222	3.5222	3.5222	2.1911	2.1911	2.1911	4.8272		4.2250	4.1793	4.2250	4.1793	4.2250	4.1793	2.5012	2.5214	2.5012	2.5214	2.5012	2.5214
H11	2.1905	3.3327	1.1000	2.8048	3.5020	2.2181	3.9912	3.4416	2.5012	4.2250		1.7645	3.7890	2.5811	3.7890	4.3447	2.9238	2.3541	4.9575	4.4091	3.5911	4.5002
H12	2.1884	3.2914	1.1003	3.5015	2.7720	2.2179	3.3340	3.9996	2.5214	4.1793	1.7645		4.3447	3.7799	2.5811	3.7799	2.3541	2.9584	4.4091	3.3907	4.5002	4.9206
H13	2.1905	3.3327	3.5020	1.1000	2.8048	3.9912	3.4416	2.2181	2.5012	4.2250	3.7890	4.3447		1.7645	3.7890	2.5811	4.9575	4.4091	3.5911	4.5002	2.9238	2.3541
H14	2.1884	3.2914	2.7720	1.1003	3.5015	3.3340	3.9996	2.2179	2.5214	4.1793	2.5811	3.7799	1.7645		4.3447	3.7799	4.4091	3.3907	4.5002	4.9206	2.3541	2.9584
H15	2.1905	3.3327	2.8048	3.5020	1.1000	3.4416	2.2181	3.9912	2.5012	4.2250	3.7890	2.5811	3.7890	4.3447		1.7645	3.5911	4.5002	2.9238	2.3541	4.9575	4.4091
H16	2.1884	3.2914	3.5015	2.7720	1.1003	3.9996	2.2179	3.3340	2.5214	4.1793	4.3447	3.7799	2.5811	3.7799	1.7645		4.5002	4.9206	2.3541	2.9584	4.4091	3.3907
H17	3.3327	2.1905	2.2181	3.9912	3.4416	1.1000	2.8048	3.5020	4.2250	2.5012	2.9238	2.3541	4.9575	4.4091	3.5911	4.5002		1.7645	3.7890	2.5811	3.7890	4.3447
H18	3.2914	2.1884	2.2179	3.3340	3.9996	1.1003	3.5015	2.7720	4.1793	2.5214	2.3541	2.9584	4.4091	3.3907	4.5002	4.9206	1.7645		4.3447	3.7799	2.5811	3.7799
H19	3.3327	2.1905	3.9912	3.4416	2.2181	3.5020	1.1000	2.8048	4.2250	2.5012	4.9575	4.4091	3.5911	4.5002	2.9238	2.3541	3.7890	4.3447		1.7645	3.7890	2.5811
H20	3.2914	2.1884	3.3340	3.9996	2.2179	2.7720	1.1003	3.5015	4.1793	2.5214	4.4091	3.3907	4.5002	4.9206	2.3541	2.9584	2.5811	3.7799	1.7645		4.3447	3.7799
H21	3.3327	2.1905	3.4416	2.2181	3.9912	2.8048	3.5020	1.1000	4.2250	2.5012	3.5911	4.5002	2.9238	2.3541	4.9575	4.4091	3.7890	2.5811	3.7890	4.3447		1.7645
H22	3.2914	2.1884	3.9996	2.2179	3.3340	3.5015	2.7720	1.1003	4.1793	2.5214	4.5002	4.9206	2.3541	2.9584	4.4091	3.3907	4.3447	3.7799	2.5811	3.7799	1.7645

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	109.654	C1	C3	H11	109.655
C1	C3	H12	109.477	C1	C4	C8	109.654
C1	C4	H13	109.655	C1	C4	H14	109.477
C1	C5	C7	109.654	C1	C5	H15	109.655
C1	C5	H17	72.822	C2	C6	C3	109.654
C2	C6	H17	109.655	C2	C6	H18	109.477
C2	C7	C5	109.654	C2	C7	H19	109.655
C2	C7	H20	109.477	C2	C8	C4	109.654
C2	C8	H21	109.655	C2	C8	H22	109.477
C3	C1	C4	109.255	C3	C1	C5	109.255
C3	C1	H9	109.687	C3	C6	H17	110.701
C3	C6	H18	110.672	C4	C1	C5	109.255
C4	C1	H9	109.687	C4	C8	H21	110.701
C4	C8	H22	110.672	C5	C1	H9	109.687
C5	C7	H19	110.701	C5	C7	H20	110.672
C6	C2	C7	109.255	C6	C2	C8	109.255
C6	C2	H10	109.687	C6	C3	H11	110.701
C6	C3	H12	110.672	C7	C2	C8	109.255
C7	C2	H10	109.687	C7	C5	H15	110.701
C7	C5	H16	110.672	C8	C2	H10	109.687
C8	C4	H13	110.701	C8	C4	H14	110.672
H11	C3	H12	106.632	H13	C4	H14	106.632
H15	C5	H16	106.632	H17	C6	H18	106.632
H19	C7	H20	106.632	H21	C8	H22	106.632

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.106
2	C	0.106
3	C	-0.331
4	C	-0.331
5	C	-0.331
6	C	-0.331
7	C	-0.331
8	C	-0.331
9	H	0.125
10	H	0.125
11	H	0.127
12	H	0.127
13	H	0.127
14	H	0.127
15	H	0.127
16	H	0.127
17	H	0.127
18	H	0.127
19	H	0.127
20	H	0.127
21	H	0.127
22	H	0.127

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	-52.348	0.000	0.000
y	0.000	-52.348	0.000
z	0.000	0.000	-52.587

Traceless
	x	y	z
x	0.120	0.000	0.000
y	0.000	0.120	0.000
z	0.000	0.000	-0.239

Polar
3z²-r²	-0.478
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	12.633	0.000	0.000
y	0.000	12.635	0.000
z	0.000	0.000	12.672

<r²> (average value of r²) Å²

<r²>	198.753
(<r²>)^1/2	14.098

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-53.562702
Energy at 298.15K	-53.580073
HF Energy	-53.562702
Nuclear repulsion energy	222.078520

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3022	2944	0.00
2	A₁	3012	2935	0.00
3	A₁	2983	2907	0.00
4	A₁	1546	1506	0.00
5	A₁	1354	1319	0.00
6	A₁	1260	1227	0.00
7	A₁	1036	1010	0.00
8	A₁	939	915	0.00
9	A₁	777	757	0.00
10	A₁	629	613	0.00
11	A₁	75	73	0.00
12	A₂	3038	2960	1.32
13	A₂	3005	2929	280.83
14	A₂	2971	2895	37.79
15	A₂	1523	1484	3.46
16	A₂	1372	1337	1.05
17	A₂	1134	1105	0.00
18	A₂	986	961	1.36
19	A₂	802	781	0.01
20	A₂	787	767	1.06
21	E	3049	2971	162.61
21	E	3049	2971	162.47
22	E	3017	2941	1.75
22	E	3017	2941	1.75
23	E	2991	2915	131.33
23	E	2991	2915	131.32
24	E	2973	2898	0.39
24	E	2973	2898	0.39
25	E	1526	1487	11.12
25	E	1526	1487	11.13
26	E	1510	1471	0.02
26	E	1510	1471	0.02
27	E	1390	1354	0.01
27	E	1390	1354	0.01
28	E	1355	1320	0.00
28	E	1355	1320	0.00
29	E	1342	1308	0.01
29	E	1342	1308	0.01
30	E	1295	1262	4.71
30	E	1295	1262	4.71
31	E	1255	1223	0.02
31	E	1255	1223	0.02
32	E	1166	1136	0.23
32	E	1166	1136	0.23
33	E	1122	1094	0.01
33	E	1122	1094	0.01
34	E	1066	1039	0.02
34	E	1066	1039	0.02
35	E	968	943	0.00
35	E	968	943	0.00
36	E	870	848	3.76
36	E	870	848	3.75
37	E	827	806	0.40
37	E	827	806	0.40
38	E	508	495	0.00
38	E	508	495	0.00
39	E	370	361	0.04
39	E	370	361	0.04
40	E	277	270	0.00
40	E	277	270	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45000.3 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 43852.8 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 B3LYP/CEP-121G

A	B	C
0.07912	0.07625	0.07625

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.301
C2	0.000	0.000	-1.301
C3	-0.105	1.446	0.773
C4	1.305	-0.632	0.773
C5	-1.200	-0.814	0.773
C6	0.105	1.446	-0.773
C7	-1.305	-0.632	-0.773
C8	1.200	-0.814	-0.773
H9	0.000	0.000	2.412
H10	0.000	0.000	-2.412
H11	0.738	2.049	1.181
H12	-1.044	1.947	1.212
H13	1.406	-1.663	1.181
H14	2.209	-0.070	1.212
H15	-2.143	-0.386	1.181
H16	-1.165	-1.878	1.212
H17	-0.738	2.049	-1.181
H18	1.044	1.947	-1.212
H19	-1.406	-1.663	-1.181
H20	-2.209	-0.070	-1.212
H21	2.143	-0.386	-1.181
H22	1.165	-1.878	-1.212

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		2.6022	1.5432	1.5432	1.5432	2.5309	2.5309	2.5309	1.1111	3.7134	2.1811	2.2114	2.1811	2.2114	2.1811	2.2114	3.3017	3.3466	3.3017	3.3466	3.3017	3.3466
C2	2.6022		2.5309	2.5309	2.5309	1.5432	1.5432	1.5432	3.7134	1.1111	3.3017	3.3466	3.3017	3.3466	3.3017	3.3466	2.1811	2.2114	2.1811	2.2114	2.1811	2.2114
C3	1.5432	2.5309		2.5116	2.5117	1.5605	2.8552	3.0337	2.1885	3.5000	1.1132	1.1514	3.4811	2.8005	2.7708	3.5165	2.1403	2.3480	3.8960	3.2658	3.4968	4.0747
C4	1.5432	2.5309	2.5116		2.5116	2.8552	3.0337	1.5605	2.1885	3.5000	2.7708	3.5165	1.1132	1.1514	3.4811	2.8005	3.8960	3.2658	3.4968	4.0747	2.1403	2.3480
C5	1.5432	2.5309	2.5117	2.5116		3.0337	1.5605	2.8552	2.1885	3.5000	3.4811	2.8005	2.7708	3.5165	1.1132	1.1514	3.4968	4.0747	2.1403	2.3480	3.8960	3.2658
C6	2.5309	1.5432	1.5605	2.8552	3.0337		2.5116	2.5117	3.5000	2.1885	2.1403	2.3480	3.8960	3.2658	3.4968	4.0747	1.1132	1.1514	3.4811	2.8005	2.7708	3.5165
C7	2.5309	1.5432	2.8552	3.0337	1.5605	2.5116		2.5116	3.5000	2.1885	3.8960	3.2658	3.4968	4.0747	2.1403	2.3480	2.7708	3.5165	1.1132	1.1514	3.4811	2.8005
C8	2.5309	1.5432	3.0337	1.5605	2.8552	2.5117	2.5116		3.5000	2.1885	3.4968	4.0747	2.1403	2.3480	3.8960	3.2658	3.4811	2.8005	2.7708	3.5165	1.1132	1.1514
H9	1.1111	3.7134	2.1885	2.1885	2.1885	3.5000	3.5000	3.5000		4.8245	2.5019	2.5144	2.5019	2.5144	2.5019	2.5144	4.2013	4.2450	4.2013	4.2450	4.2013	4.2450
H10	3.7134	1.1111	3.5000	3.5000	3.5000	2.1885	2.1885	2.1885	4.8245		4.2013	4.2450	4.2013	4.2450	4.2013	4.2450	2.5019	2.5144	2.5019	2.5144	2.5019	2.5144
H11	2.1811	3.3017	1.1132	2.7708	3.4811	2.1403	3.8960	3.4968	2.5019	4.2013		1.7848	3.7720	2.5794	3.7720	4.3634	2.7842	2.4145	4.8940	4.3468	3.6713	4.6182
H12	2.2114	3.3466	1.1514	3.5165	2.8005	2.3480	3.2658	4.0747	2.5144	4.2450	1.7848		4.3634	3.8272	2.5794	3.8272	2.4145	3.1997	4.3468	3.3621	4.6182	5.0388
H13	2.1811	3.3017	3.4811	1.1132	2.7708	3.8960	3.4968	2.1403	2.5019	4.2013	3.7720	4.3634		1.7848	3.7720	2.5794	4.8940	4.3468	3.6713	4.6182	2.7842	2.4145
H14	2.2114	3.3466	2.8005	1.1514	3.5165	3.2658	4.0747	2.3480	2.5144	4.2450	2.5794	3.8272	1.7848		4.3634	3.8272	4.3468	3.3621	4.6182	5.0388	2.4145	3.1997
H15	2.1811	3.3017	2.7708	3.4811	1.1132	3.4968	2.1403	3.8960	2.5019	4.2013	3.7720	2.5794	3.7720	4.3634		1.7848	3.6713	4.6182	2.7842	2.4145	4.8940	4.3468
H16	2.2114	3.3466	3.5165	2.8005	1.1514	4.0747	2.3480	3.2658	2.5144	4.2450	4.3634	3.8272	2.5794	3.8272	1.7848		4.6182	5.0388	2.4145	3.1997	4.3468	3.3621
H17	3.3017	2.1811	2.1403	3.8960	3.4968	1.1132	2.7708	3.4811	4.2013	2.5019	2.7842	2.4145	4.8940	4.3468	3.6713	4.6182		1.7848	3.7720	2.5794	3.7720	4.3634
H18	3.3466	2.2114	2.3480	3.2658	4.0747	1.1514	3.5165	2.8005	4.2450	2.5144	2.4145	3.1997	4.3468	3.3621	4.6182	5.0388	1.7848		4.3634	3.8272	2.5794	3.8272
H19	3.3017	2.1811	3.8960	3.4968	2.1403	3.4811	1.1132	2.7708	4.2013	2.5019	4.8940	4.3468	3.6713	4.6182	2.7842	2.4145	3.7720	4.3634		1.7848	3.7720	2.5794
H20	3.3466	2.2114	3.2658	4.0747	2.3480	2.8005	1.1514	3.5165	4.2450	2.5144	4.3468	3.3621	4.6182	5.0388	2.4145	3.1997	2.5794	3.8272	1.7848		4.3634	3.8272
H21	3.3017	2.1811	3.4968	2.1403	3.8960	2.7708	3.4811	1.1132	4.2013	2.5019	3.6713	4.6182	2.7842	2.4145	4.8940	4.3468	3.7720	2.5794	3.7720	4.3634		1.7848
H22	3.3466	2.2114	4.0747	2.3480	3.2658	3.5165	2.8005	1.1514	4.2450	2.5144	4.6182	5.0388	2.4145	3.1997	4.3468	3.3621	4.3634	3.8272	2.5794	3.8272	1.7848

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	109.260	C1	C3	H11	109.314
C1	C3	H12	109.445	C1	C4	C8	109.260
C1	C4	H13	109.314	C1	C4	H14	109.445
C1	C5	C7	109.260	C1	C5	H15	109.314
C1	C5	H17	69.906	C2	C6	C3	109.260
C2	C6	H17	109.314	C2	C6	H18	109.445
C2	C7	C5	109.260	C2	C7	H19	109.314
C2	C7	H20	109.445	C2	C8	C4	109.260
C2	C8	H21	109.314	C2	C8	H22	109.445
C3	C1	C4	108.932	C3	C1	C5	108.932
C3	C1	H9	110.005	C3	C6	H17	105.122
C3	C6	H18	119.182	C4	C1	C5	108.932
C4	C1	H9	110.005	C4	C8	H21	105.122
C4	C8	H22	119.182	C5	C1	H9	110.005
C5	C7	H19	105.122	C5	C7	H20	119.182
C6	C2	C7	108.932	C6	C2	C8	108.932
C6	C2	H10	110.005	C6	C3	H11	105.122
C6	C3	H12	119.182	C7	C2	C8	108.932
C7	C2	H10	110.005	C7	C5	H15	105.122
C7	C5	H16	119.182	C8	C2	H10	110.005
C8	C4	H13	105.122	C8	C4	H14	119.182
H11	C3	H12	104.008	H13	C4	H14	104.008
H15	C5	H16	104.008	H17	C6	H18	104.008
H19	C7	H20	104.008	H21	C8	H22	104.008

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.106
2	C	0.106
3	C	-0.331
4	C	-0.331
5	C	-0.331
6	C	-0.331
7	C	-0.331
8	C	-0.331
9	H	0.125
10	H	0.125
11	H	0.127
12	H	0.127
13	H	0.127
14	H	0.127
15	H	0.127
16	H	0.127
17	H	0.127
18	H	0.127
19	H	0.127
20	H	0.127
21	H	0.127
22	H	0.127

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	-52.348	0.000	0.000
y	0.000	-52.348	0.000
z	0.000	0.000	-52.588

Traceless
	x	y	z
x	0.120	0.000	0.000
y	0.000	0.120	0.000
z	0.000	0.000	-0.240

Polar
3z²-r²	-0.480
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	12.633	0.000	0.000
y	0.000	12.634	0.000
z	0.000	0.000	12.672

<r²> (average value of r²) Å²

<r²>	198.753
(<r²>)^1/2	14.098

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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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