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 mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-313.253984
Energy at 298.15K	-313.271359
HF Energy	-313.253984
Nuclear repulsion energy	413.493251

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3091	2951	0.00
2	A₁	3084	2945	0.00
3	A₁	3060	2921	0.00
4	A₁	1527	1458	0.00
5	A₁	1369	1307	0.00
6	A₁	1268	1211	0.00
7	A₁	1054	1006	0.00
8	A₁	923	882	0.00
9	A₁	810	773	0.00
10	A₁	638	609	0.00
11	A₁	71	68	0.00
12	A₂	3110	2970	1.83
13	A₂	3078	2938	156.39
14	A₂	3050	2912	27.90
15	A₂	1500	1432	1.65
16	A₂	1381	1318	1.07
17	A₂	1139	1087	0.01
18	A₂	998	952	0.57
19	A₂	819	782	0.51
20	A₂	795	759	0.04
21	E	3116	2975	82.22
21	E	3116	2975	82.22
22	E	3092	2952	2.79
22	E	3092	2952	2.79
23	E	3065	2927	79.04
23	E	3065	2927	79.04
24	E	3053	2915	0.82
24	E	3053	2915	0.82
25	E	1504	1436	6.74
25	E	1504	1436	6.74
26	E	1484	1417	0.02
26	E	1484	1417	0.02
27	E	1391	1328	0.09
27	E	1391	1328	0.09
28	E	1365	1303	0.03
28	E	1365	1303	0.03
29	E	1338	1277	0.01
29	E	1338	1277	0.01
30	E	1312	1253	2.77
30	E	1312	1253	2.77
31	E	1264	1207	0.05
31	E	1264	1207	0.05
32	E	1162	1110	0.02
32	E	1162	1110	0.02
33	E	1122	1071	0.02
33	E	1122	1071	0.02
34	E	1093	1044	0.08
34	E	1093	1044	0.08
35	E	983	938	0.00
35	E	983	938	0.00
36	E	896	856	1.36
36	E	896	856	1.36
37	E	836	799	1.11
37	E	836	799	1.11
38	E	506	483	0.01
38	E	506	483	0.01
39	E	373	356	0.01
39	E	373	356	0.01
40	E	280	267	0.00
40	E	280	267	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45617.3 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 43550.9 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.08180	0.07885	0.07885

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

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	-0.040	1.442	0.773
C4	1.269	-0.686	0.773
C5	-1.229	-0.756	0.773
C6	0.040	1.442	-0.773
C7	-1.269	-0.686	-0.773
C8	1.229	-0.756	-0.773
H9	0.000	0.000	2.385
H10	0.000	0.000	-2.385
H11	0.787	2.014	1.205
H12	-0.961	1.925	1.114
H13	1.351	-1.689	1.205
H14	2.148	-0.130	1.114
H15	-2.138	-0.325	1.205
H16	-1.187	-1.795	1.114
H17	-0.787	2.014	-1.205
H18	0.961	1.925	-1.114
H19	-1.351	-1.689	-1.205
H20	-2.148	-0.130	-1.114
H21	2.138	-0.325	-1.205
H22	1.187	-1.795	-1.114

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		2.5806	1.5324	1.5324	1.5324	2.5176	2.5176	2.5176	1.0944	3.6749	2.1641	2.1592	2.1641	2.1592	2.1641	2.1592	3.3017	3.2264	3.3017	3.2264	3.3017	3.2264
C2	2.5806		2.5176	2.5176	2.5176	1.5324	1.5324	1.5324	3.6749	1.0944	3.3017	3.2264	3.3017	3.2264	3.3017	3.2264	2.1641	2.1592	2.1641	2.1592	2.1641	2.1592
C3	1.5324	2.5176		2.4985	2.4985	1.5484	2.9035	2.9715	2.1628	3.4717	1.0943	1.0948	3.4526	2.7156	2.7768	3.4511	2.1904	2.1900	3.9282	3.2365	3.4320	3.9426
C4	1.5324	2.5176	2.4985		2.4985	2.9035	2.9715	1.5484	2.1628	3.4717	2.7768	3.4511	1.0943	1.0948	3.4526	2.7156	3.9282	3.2365	3.4320	3.9426	2.1904	2.1900
C5	1.5324	2.5176	2.4985	2.4985		2.9715	1.5484	2.9035	2.1628	3.4717	3.4526	2.7156	2.7768	3.4511	1.0943	1.0948	3.4320	3.9426	2.1904	2.1900	3.9282	3.2365
C6	2.5176	1.5324	1.5484	2.9035	2.9715		2.4985	2.4985	3.4717	2.1628	2.1904	2.1900	3.9282	3.2365	3.4320	3.9426	1.0943	1.0948	3.4526	2.7156	2.7768	3.4511
C7	2.5176	1.5324	2.9035	2.9715	1.5484	2.4985		2.4985	3.4717	2.1628	3.9282	3.2365	3.4320	3.9426	2.1904	2.1900	2.7768	3.4511	1.0943	1.0948	3.4526	2.7156
C8	2.5176	1.5324	2.9715	1.5484	2.9035	2.4985	2.4985		3.4717	2.1628	3.4320	3.9426	2.1904	2.1900	3.9282	3.2365	3.4526	2.7156	2.7768	3.4511	1.0943	1.0948
H9	1.0944	3.6749	2.1628	2.1628	2.1628	3.4717	3.4717	3.4717		4.7693	2.4633	2.4993	2.4633	2.4993	2.4633	2.4993	4.1905	4.1072	4.1905	4.1072	4.1905	4.1072
H10	3.6749	1.0944	3.4717	3.4717	3.4717	2.1628	2.1628	2.1628	4.7693		4.1905	4.1072	4.1905	4.1072	4.1905	4.1072	2.4633	2.4993	2.4633	2.4993	2.4633	2.4993
H11	2.1641	3.3017	1.0943	2.7768	3.4526	2.1904	3.9282	3.4320	2.4633	4.1905		1.7530	3.7454	2.5413	3.7454	4.2912	2.8782	2.3267	4.9078	4.3113	3.6200	4.4773
H12	2.1592	3.2264	1.0948	3.4511	2.7156	2.1900	3.2365	3.9426	2.4993	4.1072	1.7530		4.2912	3.7274	2.5413	3.7274	2.3267	2.9424	4.3113	3.2547	4.4773	4.8391
H13	2.1641	3.3017	3.4526	1.0943	2.7768	3.9282	3.4320	2.1904	2.4633	4.1905	3.7454	4.2912		1.7530	3.7454	2.5413	4.9078	4.3113	3.6200	4.4773	2.8782	2.3267
H14	2.1592	3.2264	2.7156	1.0948	3.4511	3.2365	3.9426	2.1900	2.4993	4.1072	2.5413	3.7274	1.7530		4.2912	3.7274	4.3113	3.2547	4.4773	4.8391	2.3267	2.9424
H15	2.1641	3.3017	2.7768	3.4526	1.0943	3.4320	2.1904	3.9282	2.4633	4.1905	3.7454	2.5413	3.7454	4.2912		1.7530	3.6200	4.4773	2.8782	2.3267	4.9078	4.3113
H16	2.1592	3.2264	3.4511	2.7156	1.0948	3.9426	2.1900	3.2365	2.4993	4.1072	4.2912	3.7274	2.5413	3.7274	1.7530		4.4773	4.8391	2.3267	2.9424	4.3113	3.2547
H17	3.3017	2.1641	2.1904	3.9282	3.4320	1.0943	2.7768	3.4526	4.1905	2.4633	2.8782	2.3267	4.9078	4.3113	3.6200	4.4773		1.7530	3.7454	2.5413	3.7454	4.2912
H18	3.2264	2.1592	2.1900	3.2365	3.9426	1.0948	3.4511	2.7156	4.1072	2.4993	2.3267	2.9424	4.3113	3.2547	4.4773	4.8391	1.7530		4.2912	3.7274	2.5413	3.7274
H19	3.3017	2.1641	3.9282	3.4320	2.1904	3.4526	1.0943	2.7768	4.1905	2.4633	4.9078	4.3113	3.6200	4.4773	2.8782	2.3267	3.7454	4.2912		1.7530	3.7454	2.5413
H20	3.2264	2.1592	3.2365	3.9426	2.1900	2.7156	1.0948	3.4511	4.1072	2.4993	4.3113	3.2547	4.4773	4.8391	2.3267	2.9424	2.5413	3.7274	1.7530		4.2912	3.7274
H21	3.3017	2.1641	3.4320	2.1904	3.9282	2.7768	3.4526	1.0943	4.1905	2.4633	3.6200	4.4773	2.8782	2.3267	4.9078	4.3113	3.7454	2.5413	3.7454	4.2912		1.7530
H22	3.2264	2.1592	3.9426	2.1900	3.2365	3.4511	2.7156	1.0948	4.1072	2.4993	4.4773	4.8391	2.3267	2.9424	4.3113	3.2547	4.2912	3.7274	2.5413	3.7274	1.7530

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	109.614	C1	C3	H11	109.824
C1	C3	H12	109.417	C1	C4	C8	109.614
C1	C4	H13	109.824	C1	C4	H14	109.417
C1	C5	C7	109.614	C1	C5	H15	109.824
C1	C5	H17	72.144	C2	C6	C3	109.614
C2	C6	H17	109.824	C2	C6	H18	109.417
C2	C7	C5	109.614	C2	C7	H19	109.824
C2	C7	H20	109.417	C2	C8	C4	109.614
C2	C8	H21	109.824	C2	C8	H22	109.417
C3	C1	C4	109.218	C3	C1	C5	109.218
C3	C1	H9	109.723	C3	C6	H17	110.791
C3	C6	H18	110.732	C4	C1	C5	109.218
C4	C1	H9	109.723	C4	C8	H21	110.791
C4	C8	H22	110.732	C5	C1	H9	109.723
C5	C7	H19	110.791	C5	C7	H20	110.732
C6	C2	C7	109.218	C6	C2	C8	109.218
C6	C2	H10	109.723	C6	C3	H11	110.791
C6	C3	H12	110.732	C7	C2	C8	109.218
C7	C2	H10	109.723	C7	C5	H15	110.791
C7	C5	H16	110.732	C8	C2	H10	109.723
C8	C4	H13	110.791	C8	C4	H14	110.732
H11	C3	H12	106.410	H13	C4	H14	106.410
H15	C5	H16	106.410	H17	C6	H18	106.410
H19	C7	H20	106.410	H21	C8	H22	106.410

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.052
2	C	-0.052
3	C	-0.254
4	C	-0.254
5	C	-0.254
6	C	-0.254
7	C	-0.254
8	C	-0.254
9	H	0.092
10	H	0.092
11	H	0.121
12	H	0.120
13	H	0.121
14	H	0.120
15	H	0.121
16	H	0.120
17	H	0.121
18	H	0.120
19	H	0.121
20	H	0.120
21	H	0.121
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	-50.701	0.000	0.000
y	0.000	-50.701	0.000
z	0.000	0.000	-50.929

Traceless
	x	y	z
x	0.114	0.000	0.000
y	0.000	0.114	0.000
z	0.000	0.000	-0.228

Polar
3z²-r²	-0.456
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	11.623	0.000	-0.000
y	0.000	11.623	0.000
z	-0.000	0.000	11.665

<r²> (average value of r²) Å²

<r²>	231.485
(<r²>)^1/2	15.215

Conformer 2 (D3)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-313.253984
Energy at 298.15K	-313.271367
HF Energy	-313.253984
Nuclear repulsion energy	413.506312

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	2951	0.00
2	A₁	3085	2945	0.00
3	A₁	3060	2921	0.00
4	A₁	1528	1458	0.00
5	A₁	1369	1307	0.00
6	A₁	1268	1211	0.00
7	A₁	1054	1006	0.00
8	A₁	924	882	0.00
9	A₁	810	773	0.00
10	A₁	638	609	0.00
11	A₁	75	71	0.00
12	A₂	3111	2970	1.80
13	A₂	3078	2938	157.64
14	A₂	3051	2912	26.56
15	A₂	1500	1432	1.64
16	A₂	1381	1318	1.06
17	A₂	1139	1087	0.01
18	A₂	998	953	0.56
19	A₂	819	782	0.50
20	A₂	794	758	0.05
21	E	3117	2976	82.15
21	E	3117	2976	82.15
22	E	3092	2952	2.73
22	E	3092	2952	2.73
23	E	3066	2927	79.19
23	E	3066	2927	79.19
24	E	3054	2915	0.81
24	E	3054	2915	0.81
25	E	1504	1436	6.74
25	E	1504	1436	6.74
26	E	1484	1417	0.02
26	E	1484	1417	0.02
27	E	1391	1328	0.09
27	E	1391	1328	0.09
28	E	1365	1303	0.03
28	E	1365	1303	0.03
29	E	1338	1277	0.01
29	E	1338	1277	0.01
30	E	1312	1253	2.76
30	E	1312	1253	2.76
31	E	1264	1207	0.06
31	E	1264	1207	0.06
32	E	1162	1109	0.02
32	E	1162	1109	0.02
33	E	1122	1071	0.03
33	E	1122	1071	0.03
34	E	1093	1044	0.08
34	E	1093	1044	0.08
35	E	983	938	0.00
35	E	983	938	0.00
36	E	897	856	1.36
36	E	897	856	1.36
37	E	836	799	1.11
37	E	836	799	1.11
38	E	506	483	0.01
38	E	506	483	0.01
39	E	373	356	0.01
39	E	373	356	0.01
40	E	281	268	0.00
40	E	281	268	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45622.7 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 43556.0 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.08180	0.07886	0.07886

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.289
C2	0.000	0.000	-1.289
C3	-0.105	1.432	0.766
C4	1.293	-0.625	0.766
C5	-1.188	-0.807	0.766
C6	0.105	1.432	-0.766
C7	-1.293	-0.625	-0.766
C8	1.188	-0.807	-0.766
H9	0.000	0.000	2.397
H10	0.000	0.000	-2.397
H11	0.735	2.032	1.171
H12	-1.041	1.931	1.202
H13	1.392	-1.653	1.171
H14	2.193	-0.064	1.202
H15	-2.128	-0.379	1.171
H16	-1.152	-1.867	1.202
H17	-0.735	2.032	-1.171
H18	1.041	1.931	-1.202
H19	-1.392	-1.653	-1.171
H20	-2.193	-0.064	-1.202
H21	2.128	-0.379	-1.171
H22	1.152	-1.867	-1.202

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		2.5771	1.5283	1.5283	1.5283	2.5063	2.5063	2.5063	1.1080	3.6851	2.1646	2.1955	2.1646	2.1955	2.1646	2.1955	3.2742	3.3193	3.2742	3.3193	3.2742	3.3193
C2	2.5771		2.5063	2.5063	2.5063	1.5283	1.5283	1.5283	3.6851	1.1080	3.2742	3.3193	3.2742	3.3193	3.2742	3.3193	2.1646	2.1955	2.1646	2.1955	2.1646	2.1955
C3	1.5283	2.5063		2.4874	2.4874	1.5455	2.8259	3.0053	2.1732	3.4729	1.1098	1.1469	3.4535	2.7769	2.7452	3.4888	2.1229	2.3316	3.8633	3.2354	3.4668	4.0422
C4	1.5283	2.5063	2.4874		2.4874	2.8259	3.0053	1.5455	2.1732	3.4729	2.7452	3.4888	1.1098	1.1469	3.4535	2.7769	3.8633	3.2354	3.4668	4.0422	2.1229	2.3316
C5	1.5283	2.5063	2.4874	2.4874		3.0053	1.5455	2.8259	2.1732	3.4729	3.4535	2.7769	2.7452	3.4888	1.1098	1.1469	3.4668	4.0422	2.1229	2.3316	3.8633	3.2354
C6	2.5063	1.5283	1.5455	2.8259	3.0053		2.4874	2.4874	3.4729	2.1732	2.1229	2.3316	3.8633	3.2354	3.4668	4.0422	1.1098	1.1469	3.4535	2.7769	2.7452	3.4888
C7	2.5063	1.5283	2.8259	3.0053	1.5455	2.4874		2.4874	3.4729	2.1732	3.8633	3.2354	3.4668	4.0422	2.1229	2.3316	2.7452	3.4888	1.1098	1.1469	3.4535	2.7769
C8	2.5063	1.5283	3.0053	1.5455	2.8259	2.4874	2.4874		3.4729	2.1732	3.4668	4.0422	2.1229	2.3316	3.8633	3.2354	3.4535	2.7769	2.7452	3.4888	1.1098	1.1469
H9	1.1080	3.6851	2.1732	2.1732	2.1732	3.4729	3.4729	3.4729		4.7931	2.4847	2.4978	2.4847	2.4978	2.4847	2.4978	4.1711	4.2149	4.1711	4.2149	4.1711	4.2149
H10	3.6851	1.1080	3.4729	3.4729	3.4729	2.1732	2.1732	2.1732	4.7931		4.1711	4.2149	4.1711	4.2149	4.1711	4.2149	2.4847	2.4978	2.4847	2.4978	2.4847	2.4978
H11	2.1646	3.2742	1.1098	2.7452	3.4535	2.1229	3.8633	3.4668	2.4847	4.1711		1.7798	3.7436	2.5533	3.7436	4.3324	2.7654	2.3951	4.8574	4.3129	3.6386	4.5840
H12	2.1955	3.3193	1.1469	3.4888	2.7769	2.3316	3.2354	4.0422	2.4978	4.2149	1.7798		4.3324	3.7999	2.5533	3.7999	2.3951	3.1811	4.3129	3.3299	4.5840	5.0019
H13	2.1646	3.2742	3.4535	1.1098	2.7452	3.8633	3.4668	2.1229	2.4847	4.1711	3.7436	4.3324		1.7798	3.7436	2.5533	4.8574	4.3129	3.6386	4.5840	2.7654	2.3951
H14	2.1955	3.3193	2.7769	1.1469	3.4888	3.2354	4.0422	2.3316	2.4978	4.2149	2.5533	3.7999	1.7798		4.3324	3.7999	4.3129	3.3299	4.5840	5.0019	2.3951	3.1811
H15	2.1646	3.2742	2.7452	3.4535	1.1098	3.4668	2.1229	3.8633	2.4847	4.1711	3.7436	2.5533	3.7436	4.3324		1.7798	3.6386	4.5840	2.7654	2.3951	4.8574	4.3129
H16	2.1955	3.3193	3.4888	2.7769	1.1469	4.0422	2.3316	3.2354	2.4978	4.2149	4.3324	3.7999	2.5533	3.7999	1.7798		4.5840	5.0019	2.3951	3.1811	4.3129	3.3299
H17	3.2742	2.1646	2.1229	3.8633	3.4668	1.1098	2.7452	3.4535	4.1711	2.4847	2.7654	2.3951	4.8574	4.3129	3.6386	4.5840		1.7798	3.7436	2.5533	3.7436	4.3324
H18	3.3193	2.1955	2.3316	3.2354	4.0422	1.1469	3.4888	2.7769	4.2149	2.4978	2.3951	3.1811	4.3129	3.3299	4.5840	5.0019	1.7798		4.3324	3.7999	2.5533	3.7999
H19	3.2742	2.1646	3.8633	3.4668	2.1229	3.4535	1.1098	2.7452	4.1711	2.4847	4.8574	4.3129	3.6386	4.5840	2.7654	2.3951	3.7436	4.3324		1.7798	3.7436	2.5533
H20	3.3193	2.1955	3.2354	4.0422	2.3316	2.7769	1.1469	3.4888	4.2149	2.4978	4.3129	3.3299	4.5840	5.0019	2.3951	3.1811	2.5533	3.7999	1.7798		4.3324	3.7999
H21	3.2742	2.1646	3.4668	2.1229	3.8633	2.7452	3.4535	1.1098	4.1711	2.4847	3.6386	4.5840	2.7654	2.3951	4.8574	4.3129	3.7436	2.5533	3.7436	4.3324		1.7798
H22	3.3193	2.1955	4.0422	2.3316	3.2354	3.4888	2.7769	1.1469	4.2149	2.4978	4.5840	5.0019	2.3951	3.1811	4.3129	3.3299	4.3324	3.7999	2.5533	3.7999	1.7798

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	109.244	C1	C3	H11	109.240
C1	C3	H12	109.482	C1	C4	C8	109.244
C1	C4	H13	109.240	C1	C4	H14	109.482
C1	C5	C7	109.244	C1	C5	H15	109.240
C1	C5	H17	69.942	C2	C6	C3	109.244
C2	C6	H17	109.240	C2	C6	H18	109.482
C2	C7	C5	109.244	C2	C7	H19	109.240
C2	C7	H20	109.482	C2	C8	C4	109.244
C2	C8	H21	109.240	C2	C8	H22	109.482
C3	C1	C4	108.926	C3	C1	C5	108.926
C3	C1	H9	110.011	C3	C6	H17	104.981
C3	C6	H18	119.254	C4	C1	C5	108.926
C4	C1	H9	110.011	C4	C8	H21	104.981
C4	C8	H22	119.254	C5	C1	H9	110.011
C5	C7	H19	104.981	C5	C7	H20	119.254
C6	C2	C7	108.926	C6	C2	C8	108.926
C6	C2	H10	110.011	C6	C3	H11	104.981
C6	C3	H12	119.254	C7	C2	C8	108.926
C7	C2	H10	110.011	C7	C5	H15	104.981
C7	C5	H16	119.254	C8	C2	H10	110.011
C8	C4	H13	104.981	C8	C4	H14	119.254
H11	C3	H12	104.113	H13	C4	H14	104.113
H15	C5	H16	104.113	H17	C6	H18	104.113
H19	C7	H20	104.113	H21	C8	H22	104.113

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.052
2	C	-0.052
3	C	-0.254
4	C	-0.254
5	C	-0.254
6	C	-0.254
7	C	-0.254
8	C	-0.254
9	H	0.092
10	H	0.092
11	H	0.121
12	H	0.120
13	H	0.121
14	H	0.120
15	H	0.121
16	H	0.120
17	H	0.121
18	H	0.120
19	H	0.121
20	H	0.120
21	H	0.121
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	-50.701	0.000	0.000
y	0.000	-50.701	0.000
z	0.000	0.000	-50.926

Traceless
	x	y	z
x	0.113	0.000	0.000
y	0.000	0.113	0.000
z	0.000	0.000	-0.225

Polar
3z²-r²	-0.450
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	11.623	0.000	-0.000
y	0.000	11.623	0.000
z	-0.000	0.000	11.665

<r²> (average value of r²) Å²

<r²>	231.465
(<r²>)^1/2	15.214

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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