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 HF/CEP-121G*

	hartrees
Energy at 0K	-52.077340
Energy at 298.15K	-52.095030
HF Energy	-52.077340
Nuclear repulsion energy	224.601708

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	2906	0.00
2	A₁	3196	2887	0.00
3	A₁	3181	2874	0.00
4	A₁	1663	1502	0.00
5	A₁	1502	1357	0.00
6	A₁	1370	1238	0.00
7	A₁	1098	992	0.00
8	A₁	1002	905	0.00
9	A₁	832	752	0.00
10	A₁	672	607	0.00
11	A₁	25	22	0.00
12	A₂	3222	2911	4.24
13	A₂	3201	2892	315.46
14	A₂	3168	2862	30.45
15	A₂	1633	1475	1.05
16	A₂	1506	1361	1.94
17	A₂	1220	1102	0.01
18	A₂	1064	961	1.68
19	A₂	849	767	0.29
20	A₂	845	763	0.33
21	E	3233	2921	196.28
21	E	3233	2921	196.28
22	E	3203	2893	5.56
22	E	3203	2893	5.56
23	E	3189	2881	126.33
23	E	3189	2881	126.33
24	E	3170	2863	0.68
24	E	3170	2863	0.68
25	E	1642	1483	5.24
25	E	1642	1483	5.24
26	E	1616	1459	0.01
26	E	1616	1459	0.01
27	E	1510	1364	0.34
27	E	1510	1364	0.34
28	E	1489	1345	0.02
28	E	1489	1345	0.02
29	E	1457	1317	0.00
29	E	1457	1317	0.00
30	E	1428	1290	2.77
30	E	1428	1290	2.77
31	E	1369	1237	0.06
31	E	1369	1237	0.06
32	E	1253	1132	0.01
32	E	1253	1132	0.01
33	E	1209	1092	0.02
33	E	1209	1092	0.02
34	E	1151	1040	0.05
34	E	1151	1040	0.05
35	E	1032	933	0.00
35	E	1032	933	0.00
36	E	932	842	1.52
36	E	932	842	1.52
37	E	885	800	0.30
37	E	885	800	0.30
38	E	541	489	0.00
38	E	541	489	0.00
39	E	396	357	0.13
39	E	396	357	0.13
40	E	291	263	0.00
40	E	291	263	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48225.2 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 43566.7 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 HF/CEP-121G*

A	B	C
0.08100	0.07800	0.07800

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

Geometric Data calculated at HF/CEP-121G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.300
C2	0.000	0.000	-1.300
C3	-0.029	1.451	0.779
C4	1.271	-0.701	0.779
C5	-1.242	-0.750	0.779
C6	0.029	1.451	-0.779
C7	-1.271	-0.701	-0.779
C8	1.242	-0.750	-0.779
H9	0.000	0.000	2.388
H10	0.000	0.000	-2.388
H11	0.809	2.008	1.194
H12	-0.932	1.947	1.130
H13	1.334	-1.705	1.194
H14	2.152	-0.166	1.130
H15	-2.144	-0.303	1.194
H16	-1.220	-1.780	1.130
H17	-0.809	2.008	-1.194
H18	0.932	1.947	-1.130
H19	-1.334	-1.705	-1.194
H20	-2.152	-0.166	-1.130
H21	2.144	-0.303	-1.194
H22	1.220	-1.780	-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		2.5994	1.5417	1.5417	1.5417	2.5351	2.5351	2.5351	1.0885	3.6879	2.1676	2.1648	2.1676	2.1648	2.1676	2.1648	3.3021	3.2496	3.3021	3.2496	3.3021	3.2496
C2	2.5994		2.5351	2.5351	2.5351	1.5417	1.5417	1.5417	3.6879	1.0885	3.3021	3.2496	3.3021	3.2496	3.3021	3.2496	2.1676	2.1648	2.1676	2.1648	2.1676	2.1648
C3	1.5417	2.5351		2.5133	2.5133	1.5591	2.9325	2.9810	2.1668	3.4839	1.0882	1.0885	3.4623	2.7371	2.7789	3.4616	2.1935	2.1935	3.9440	3.2813	3.4185	3.9550
C4	1.5417	2.5351	2.5133		2.5133	2.9325	2.9810	1.5591	2.1668	3.4839	2.7789	3.4616	1.0882	1.0885	3.4623	2.7371	3.9440	3.2813	3.4185	3.9550	2.1935	2.1935
C5	1.5417	2.5351	2.5133	2.5133		2.9810	1.5591	2.9325	2.1668	3.4839	3.4623	2.7371	2.7789	3.4616	1.0882	1.0885	3.4185	3.9550	2.1935	2.1935	3.9440	3.2813
C6	2.5351	1.5417	1.5591	2.9325	2.9810		2.5133	2.5133	3.4839	2.1668	2.1935	2.1935	3.9440	3.2813	3.4185	3.9550	1.0882	1.0885	3.4623	2.7371	2.7789	3.4616
C7	2.5351	1.5417	2.9325	2.9810	1.5591	2.5133		2.5133	3.4839	2.1668	3.9440	3.2813	3.4185	3.9550	2.1935	2.1935	2.7789	3.4616	1.0882	1.0885	3.4623	2.7371
C8	2.5351	1.5417	2.9810	1.5591	2.9325	2.5133	2.5133		3.4839	2.1668	3.4185	3.9550	2.1935	2.1935	3.9440	3.2813	3.4623	2.7371	2.7789	3.4616	1.0882	1.0885
H9	1.0885	3.6879	2.1668	2.1668	2.1668	3.4839	3.4839	3.4839		4.7765	2.4727	2.4983	2.4727	2.4983	2.4727	2.4983	4.1853	4.1272	4.1853	4.1272	4.1853	4.1272
H10	3.6879	1.0885	3.4839	3.4839	3.4839	2.1668	2.1668	2.1668	4.7765		4.1853	4.1272	4.1853	4.1272	4.1853	4.1272	2.4727	2.4983	2.4727	2.4983	2.4727	2.4983
H11	2.1676	3.3021	1.0882	2.7789	3.4623	2.1935	3.9440	3.4185	2.4727	4.1853		1.7433	3.7499	2.5562	3.7499	4.2981	2.8842	2.3274	4.9072	4.3467	3.5808	4.4630
H12	2.1648	3.2496	1.0885	3.4616	2.7371	2.1935	3.2813	3.9550	2.4983	4.1272	1.7433		4.2981	3.7381	2.5562	3.7381	2.3274	2.9289	4.3467	3.3254	4.4630	4.8606
H13	2.1676	3.3021	3.4623	1.0882	2.7789	3.9440	3.4185	2.1935	2.4727	4.1853	3.7499	4.2981		1.7433	3.7499	2.5562	4.9072	4.3467	3.5808	4.4630	2.8842	2.3274
H14	2.1648	3.2496	2.7371	1.0885	3.4616	3.2813	3.9550	2.1935	2.4983	4.1272	2.5562	3.7381	1.7433		4.2981	3.7381	4.3467	3.3254	4.4630	4.8606	2.3274	2.9289
H15	2.1676	3.3021	2.7789	3.4623	1.0882	3.4185	2.1935	3.9440	2.4727	4.1853	3.7499	2.5562	3.7499	4.2981		1.7433	3.5808	4.4630	2.8842	2.3274	4.9072	4.3467
H16	2.1648	3.2496	3.4616	2.7371	1.0885	3.9550	2.1935	3.2813	2.4983	4.1272	4.2981	3.7381	2.5562	3.7381	1.7433		4.4630	4.8606	2.3274	2.9289	4.3467	3.3254
H17	3.3021	2.1676	2.1935	3.9440	3.4185	1.0882	2.7789	3.4623	4.1853	2.4727	2.8842	2.3274	4.9072	4.3467	3.5808	4.4630		1.7433	3.7499	2.5562	3.7499	4.2981
H18	3.2496	2.1648	2.1935	3.2813	3.9550	1.0885	3.4616	2.7371	4.1272	2.4983	2.3274	2.9289	4.3467	3.3254	4.4630	4.8606	1.7433		4.2981	3.7381	2.5562	3.7381
H19	3.3021	2.1676	3.9440	3.4185	2.1935	3.4623	1.0882	2.7789	4.1853	2.4727	4.9072	4.3467	3.5808	4.4630	2.8842	2.3274	3.7499	4.2981		1.7433	3.7499	2.5562
H20	3.2496	2.1648	3.2813	3.9550	2.1935	2.7371	1.0885	3.4616	4.1272	2.4983	4.3467	3.3254	4.4630	4.8606	2.3274	2.9289	2.5562	3.7381	1.7433		4.2981	3.7381
H21	3.3021	2.1676	3.4185	2.1935	3.9440	2.7789	3.4623	1.0882	4.1853	2.4727	3.5808	4.4630	2.8842	2.3274	4.9072	4.3467	3.7499	2.5562	3.7499	4.2981		1.7433
H22	3.2496	2.1648	3.9550	2.1935	3.2813	3.4616	2.7371	1.0885	4.1272	2.4983	4.4630	4.8606	2.3274	2.9289	4.3467	3.3254	4.2981	3.7381	2.5562	3.7381	1.7433

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	109.684	C1	C3	H11	109.815
C1	C3	H12	109.585	C1	C4	C8	109.684
C1	C4	H13	109.815	C1	C4	H14	109.585
C1	C5	C7	109.684	C1	C5	H15	109.815
C1	C5	H17	72.560	C2	C6	C3	109.684
C2	C6	H17	109.815	C2	C6	H18	109.585
C2	C7	C5	109.684	C2	C7	H19	109.815
C2	C7	H20	109.585	C2	C8	C4	109.684
C2	C8	H21	109.815	C2	C8	H22	109.585
C3	C1	C4	109.202	C3	C1	C5	109.202
C3	C1	H9	109.739	C3	C6	H17	110.646
C3	C6	H18	110.629	C4	C1	C5	109.202
C4	C1	H9	109.739	C4	C8	H21	110.646
C4	C8	H22	110.629	C5	C1	H9	109.739
C5	C7	H19	110.646	C5	C7	H20	110.629
C6	C2	C7	109.202	C6	C2	C8	109.202
C6	C2	H10	109.739	C6	C3	H11	110.646
C6	C3	H12	110.629	C7	C2	C8	109.202
C7	C2	H10	109.739	C7	C5	H15	110.646
C7	C5	H16	110.629	C8	C2	H10	109.739
C8	C4	H13	110.646	C8	C4	H14	110.629
H11	C3	H12	106.430	H13	C4	H14	106.430
H15	C5	H16	106.430	H17	C6	H18	106.430
H19	C7	H20	106.430	H21	C8	H22	106.430

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.102
2	C	0.102
3	C	-0.446
4	C	-0.446
5	C	-0.446
6	C	-0.446
7	C	-0.446
8	C	-0.446
9	H	0.201
10	H	0.201
11	H	0.173
12	H	0.172
13	H	0.173
14	H	0.172
15	H	0.173
16	H	0.172
17	H	0.173
18	H	0.172
19	H	0.173
20	H	0.172
21	H	0.173
22	H	0.172

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	-52.067	0.000	0.000
y	0.000	-52.067	0.000
z	0.000	0.000	-52.368

Traceless
	x	y	z
x	0.151	0.000	0.000
y	0.000	0.151	0.000
z	0.000	0.000	-0.301

Polar
3z²-r²	-0.603
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	11.762	0.000	0.000
y	0.000	11.762	0.000
z	0.000	0.000	11.841

<r²> (average value of r²) Å²

<r²>	194.881
(<r²>)^1/2	13.960

Conformer 2 (D3)

Jump to S1C1

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-52.077340
Energy at 298.15K	-52.095032
HF Energy	-52.077340
Nuclear repulsion energy	224.604444

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	2906	0.00
2	A₁	3196	2887	0.00
3	A₁	3181	2874	0.00
4	A₁	1663	1502	0.00
5	A₁	1502	1357	0.00
6	A₁	1370	1238	0.00
7	A₁	1098	992	0.00
8	A₁	1002	905	0.00
9	A₁	832	752	0.00
10	A₁	672	607	0.00
11	A₁	26	23	0.00
12	A₂	3222	2911	4.54
13	A₂	3201	2892	314.65
14	A₂	3168	2862	30.93
15	A₂	1633	1475	1.05
16	A₂	1506	1361	1.94
17	A₂	1220	1102	0.01
18	A₂	1064	961	1.68
19	A₂	849	767	0.29
20	A₂	845	763	0.32
21	E	3233	2921	196.22
21	E	3233	2921	196.22
22	E	3203	2893	5.90
22	E	3203	2893	5.90
23	E	3189	2881	126.02
23	E	3189	2881	126.02
24	E	3170	2863	0.72
24	E	3170	2863	0.72
25	E	1642	1483	5.24
25	E	1642	1483	5.24
26	E	1616	1459	0.01
26	E	1616	1459	0.01
27	E	1510	1364	0.34
27	E	1510	1364	0.34
28	E	1489	1345	0.02
28	E	1489	1345	0.02
29	E	1457	1317	0.00
29	E	1457	1317	0.00
30	E	1428	1290	2.77
30	E	1428	1290	2.77
31	E	1369	1237	0.06
31	E	1369	1237	0.06
32	E	1253	1132	0.01
32	E	1253	1132	0.01
33	E	1209	1092	0.02
33	E	1209	1092	0.02
34	E	1151	1040	0.05
34	E	1151	1040	0.05
35	E	1032	933	0.00
35	E	1032	933	0.00
36	E	932	842	1.52
36	E	932	842	1.52
37	E	885	800	0.30
37	E	885	800	0.30
38	E	541	489	0.00
38	E	541	489	0.00
39	E	396	357	0.13
39	E	396	357	0.13
40	E	291	263	0.00
40	E	291	263	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48225.9 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 43567.2 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 HF/CEP-121G*

A	B	C
0.08100	0.07800	0.07800

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

Geometric Data calculated at HF/CEP-121G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.293
C2	0.000	0.000	-1.293
C3	-0.107	1.437	0.768
C4	1.298	-0.626	0.768
C5	-1.191	-0.811	0.768
C6	0.107	1.437	-0.768
C7	-1.298	-0.626	-0.768
C8	1.191	-0.811	-0.768
H9	0.000	0.000	2.398
H10	0.000	0.000	-2.398
H11	0.732	2.036	1.171
H12	-1.042	1.936	1.206
H13	1.398	-1.652	1.171
H14	2.198	-0.065	1.206
H15	-2.130	-0.384	1.171
H16	-1.156	-1.871	1.206
H17	-0.732	2.036	-1.171
H18	1.042	1.936	-1.206
H19	-1.398	-1.652	-1.171
H20	-2.198	-0.065	-1.206
H21	2.130	-0.384	-1.171
H22	1.156	-1.871	-1.206

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		2.5852	1.5332	1.5332	1.5332	2.5143	2.5143	2.5143	1.1058	3.6910	2.1674	2.2005	2.1674	2.2005	2.1674	2.2005	3.2792	3.3282	3.2792	3.3282	3.2792	3.3282
C2	2.5852		2.5143	2.5143	2.5143	1.5332	1.5332	1.5332	3.6910	1.1058	3.2792	3.3282	3.2792	3.3282	3.2792	3.3282	2.1674	2.2005	2.1674	2.2005	2.1674	2.2005
C3	1.5332	2.5143		2.4952	2.4952	1.5508	2.8340	3.0157	2.1757	3.4788	1.1071	1.1473	3.4592	2.7855	2.7514	3.4972	2.1239	2.3379	3.8688	3.2442	3.4753	4.0532
C4	1.5332	2.5143	2.4952		2.4952	2.8340	3.0157	1.5508	2.1757	3.4788	2.7514	3.4972	1.1071	1.1473	3.4592	2.7855	3.8688	3.2442	3.4753	4.0532	2.1239	2.3379
C5	1.5332	2.5143	2.4952	2.4952		3.0157	1.5508	2.8340	2.1757	3.4788	3.4592	2.7855	2.7514	3.4972	1.1071	1.1473	3.4753	4.0532	2.1239	2.3379	3.8688	3.2442
C6	2.5143	1.5332	1.5508	2.8340	3.0157		2.4952	2.4952	3.4788	2.1757	2.1239	2.3379	3.8688	3.2442	3.4753	4.0532	1.1071	1.1473	3.4592	2.7855	2.7514	3.4972
C7	2.5143	1.5332	2.8340	3.0157	1.5508	2.4952		2.4952	3.4788	2.1757	3.8688	3.2442	3.4753	4.0532	2.1239	2.3379	2.7514	3.4972	1.1071	1.1473	3.4592	2.7855
C8	2.5143	1.5332	3.0157	1.5508	2.8340	2.4952	2.4952		3.4788	2.1757	3.4753	4.0532	2.1239	2.3379	3.8688	3.2442	3.4592	2.7855	2.7514	3.4972	1.1071	1.1473
H9	1.1058	3.6910	2.1757	2.1757	2.1757	3.4788	3.4788	3.4788		4.7968	2.4877	2.5014	2.4877	2.5014	2.4877	2.5014	4.1743	4.2220	4.1743	4.2220	4.1743	4.2220
H10	3.6910	1.1058	3.4788	3.4788	3.4788	2.1757	2.1757	2.1757	4.7968		4.1743	4.2220	4.1743	4.2220	4.1743	4.2220	2.4877	2.5014	2.4877	2.5014	2.4877	2.5014
H11	2.1674	3.2792	1.1071	2.7514	3.4592	2.1239	3.8688	3.4753	2.4877	4.1743		1.7774	3.7481	2.5627	3.7481	4.3393	2.7622	2.3994	4.8608	4.3187	3.6470	4.5930
H12	2.2005	3.3282	1.1473	3.4972	2.7855	2.3379	3.2442	4.0532	2.5014	4.2220	1.7774		4.3392	3.8084	2.5627	3.8084	2.3994	3.1878	4.3187	3.3403	4.5930	5.0138
H13	2.1674	3.2792	3.4592	1.1071	2.7514	3.8688	3.4753	2.1239	2.4877	4.1743	3.7481	4.3392		1.7774	3.7481	2.5627	4.8608	4.3187	3.6470	4.5930	2.7622	2.3994
H14	2.2005	3.3282	2.7855	1.1473	3.4972	3.2442	4.0532	2.3379	2.5014	4.2220	2.5627	3.8084	1.7774		4.3392	3.8084	4.3187	3.3403	4.5930	5.0138	2.3994	3.1878
H15	2.1674	3.2792	2.7514	3.4592	1.1071	3.4753	2.1239	3.8688	2.4877	4.1743	3.7481	2.5627	3.7481	4.3392		1.7774	3.6470	4.5930	2.7622	2.3994	4.8608	4.3187
H16	2.2005	3.3282	3.4972	2.7855	1.1473	4.0532	2.3379	3.2442	2.5014	4.2220	4.3393	3.8084	2.5627	3.8084	1.7774		4.5930	5.0138	2.3994	3.1878	4.3187	3.3403
H17	3.2792	2.1674	2.1239	3.8688	3.4753	1.1071	2.7514	3.4592	4.1743	2.4877	2.7622	2.3994	4.8608	4.3187	3.6470	4.5930		1.7774	3.7481	2.5627	3.7481	4.3393
H18	3.3282	2.2005	2.3379	3.2442	4.0532	1.1473	3.4972	2.7855	4.2220	2.5014	2.3994	3.1878	4.3187	3.3403	4.5930	5.0138	1.7774		4.3392	3.8084	2.5627	3.8084
H19	3.2792	2.1674	3.8688	3.4753	2.1239	3.4592	1.1071	2.7514	4.1743	2.4877	4.8608	4.3187	3.6470	4.5930	2.7622	2.3994	3.7481	4.3392		1.7774	3.7481	2.5627
H20	3.3282	2.2005	3.2442	4.0532	2.3379	2.7855	1.1473	3.4972	4.2220	2.5014	4.3187	3.3403	4.5930	5.0138	2.3994	3.1878	2.5627	3.8084	1.7774		4.3392	3.8084
H21	3.2792	2.1674	3.4753	2.1239	3.8688	2.7514	3.4592	1.1071	4.1743	2.4877	3.6470	4.5930	2.7622	2.3994	4.8608	4.3187	3.7481	2.5627	3.7481	4.3392		1.7774
H22	3.3282	2.2005	4.0532	2.3379	3.2442	3.4972	2.7855	1.1473	4.2220	2.5014	4.5930	5.0138	2.3994	3.1878	4.3187	3.3403	4.3393	3.8084	2.5627	3.8084	1.7774

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	109.226	C1	C3	H11	109.285
C1	C3	H12	109.517	C1	C4	C8	109.226
C1	C4	H13	109.285	C1	C4	H14	109.517
C1	C5	C7	109.226	C1	C5	H15	109.285
C1	C5	H17	69.824	C2	C6	C3	109.226
C2	C6	H17	109.285	C2	C6	H18	109.517
C2	C7	C5	109.226	C2	C7	H19	109.285
C2	C7	H20	109.517	C2	C8	C4	109.226
C2	C8	H21	109.285	C2	C8	H22	109.517
C3	C1	C4	108.929	C3	C1	C5	108.929
C3	C1	H9	110.008	C3	C6	H17	104.856
C3	C6	H18	119.360	C4	C1	C5	108.929
C4	C1	H9	110.008	C4	C8	H21	104.856
C4	C8	H22	119.360	C5	C1	H9	110.008
C5	C7	H19	104.856	C5	C7	H20	119.360
C6	C2	C7	108.929	C6	C2	C8	108.929
C6	C2	H10	110.008	C6	C3	H11	104.856
C6	C3	H12	119.360	C7	C2	C8	108.929
C7	C2	H10	110.008	C7	C5	H15	104.856
C7	C5	H16	119.360	C8	C2	H10	110.008
C8	C4	H13	104.856	C8	C4	H14	119.360
H11	C3	H12	104.059	H13	C4	H14	104.059
H15	C5	H16	104.059	H17	C6	H18	104.059
H19	C7	H20	104.059	H21	C8	H22	104.059

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.102
2	C	0.102
3	C	-0.446
4	C	-0.446
5	C	-0.446
6	C	-0.446
7	C	-0.446
8	C	-0.446
9	H	0.201
10	H	0.201
11	H	0.173
12	H	0.172
13	H	0.173
14	H	0.172
15	H	0.173
16	H	0.172
17	H	0.173
18	H	0.172
19	H	0.173
20	H	0.172
21	H	0.173
22	H	0.172

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	-52.067	0.000	0.000
y	0.000	-52.067	0.000
z	0.000	0.000	-52.368

Traceless
	x	y	z
x	0.150	0.000	0.000
y	0.000	0.150	0.000
z	0.000	0.000	-0.301

Polar
3z²-r²	-0.601
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	11.762	0.000	0.000
y	0.000	11.762	0.000
z	0.000	0.000	11.840

<r²> (average value of r²) Å²

<r²>	194.876
(<r²>)^1/2	13.960

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

using model chemistry: HF/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: HF/CEP-121G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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