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**

	hartrees
Energy at 0K	-313.247146
Energy at 298.15K	-313.264549
HF Energy	-313.247146
Nuclear repulsion energy	413.239796

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2952	0.00
2	A₁	3095	2945	0.00
3	A₁	3070	2921	0.00
4	A₁	1543	1468	0.00
5	A₁	1381	1314	0.00
6	A₁	1273	1211	0.00
7	A₁	1056	1005	0.00
8	A₁	930	885	0.00
9	A₁	810	771	0.00
10	A₁	642	611	0.00
11	A₁	72	69	0.00
12	A₂	3120	2969	2.18
13	A₂	3089	2939	153.90
14	A₂	3060	2912	37.01
15	A₂	1514	1440	2.07
16	A₂	1386	1319	0.69
17	A₂	1149	1093	0.01
18	A₂	1001	953	0.93
19	A₂	820	780	0.49
20	A₂	800	761	0.08
21	E	3126	2974	86.75
21	E	3126	2974	86.75
22	E	3103	2952	2.99
22	E	3103	2952	2.99
23	E	3074	2925	81.20
23	E	3074	2925	81.20
24	E	3062	2914	0.97
24	E	3062	2914	0.97
25	E	1520	1446	8.05
25	E	1520	1446	8.05
26	E	1497	1425	0.02
26	E	1497	1425	0.02
27	E	1397	1329	0.03
27	E	1397	1329	0.03
28	E	1374	1307	0.04
28	E	1374	1307	0.04
29	E	1343	1278	0.00
29	E	1343	1278	0.00
30	E	1322	1257	3.30
30	E	1322	1257	3.30
31	E	1270	1209	0.06
31	E	1270	1209	0.06
32	E	1172	1115	0.01
32	E	1172	1115	0.01
33	E	1126	1072	0.03
33	E	1126	1072	0.03
34	E	1097	1044	0.10
34	E	1097	1044	0.10
35	E	984	937	0.01
35	E	984	937	0.01
36	E	897	854	1.52
36	E	897	854	1.52
37	E	841	800	1.28
37	E	841	800	1.28
38	E	509	484	0.01
38	E	509	484	0.01
39	E	377	359	0.03
39	E	377	359	0.03
40	E	285	271	0.00
40	E	285	271	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45832.2 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 43609.3 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**

A	B	C
0.08171	0.07875	0.07875

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

Geometric Data calculated at mPW1PW91/6-31G**

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	-0.042	1.443	0.773
C4	1.271	-0.685	0.773
C5	-1.228	-0.758	0.773
C6	0.042	1.443	-0.773
C7	-1.271	-0.685	-0.773
C8	1.228	-0.758	-0.773
H9	0.000	0.000	2.387
H10	0.000	0.000	-2.387
H11	0.782	2.017	1.208
H12	-0.966	1.924	1.111
H13	1.355	-1.686	1.208
H14	2.149	-0.125	1.111
H15	-2.138	-0.331	1.208
H16	-1.183	-1.799	1.111
H17	-0.782	2.017	-1.208
H18	0.966	1.924	-1.111
H19	-1.355	-1.686	-1.208
H20	-2.149	-0.125	-1.111
H21	2.138	-0.331	-1.208
H22	1.183	-1.799	-1.111

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		2.5838	1.5336	1.5336	1.5336	2.5197	2.5197	2.5197	1.0952	3.6790	2.1650	2.1603	2.1650	2.1603	2.1650	2.1603	3.3059	3.2265	3.3059	3.2265	3.3059	3.2265
C2	2.5838		2.5197	2.5197	2.5197	1.5336	1.5336	1.5336	3.6790	1.0952	3.3059	3.2265	3.3059	3.2265	3.3059	3.2265	2.1650	2.1603	2.1650	2.1603	2.1650	2.1603
C3	1.5336	2.5197		2.4998	2.4998	1.5492	2.9030	2.9748	2.1649	3.4745	1.0948	1.0953	3.4542	2.7154	2.7795	3.4528	2.1916	2.1913	3.9292	3.2325	3.4386	3.9447
C4	1.5336	2.5197	2.4998		2.4998	2.9030	2.9748	1.5492	2.1649	3.4745	2.7795	3.4528	1.0948	1.0953	3.4542	2.7154	3.9292	3.2325	3.4386	3.9447	2.1916	2.1913
C5	1.5336	2.5197	2.4998	2.4998		2.9748	1.5492	2.9030	2.1649	3.4745	3.4542	2.7154	2.7795	3.4528	1.0948	1.0953	3.4386	3.9447	2.1916	2.1913	3.9292	3.2325
C6	2.5197	1.5336	1.5492	2.9030	2.9748		2.4998	2.4998	3.4745	2.1649	2.1916	2.1913	3.9292	3.2325	3.4386	3.9447	1.0948	1.0953	3.4542	2.7154	2.7795	3.4528
C7	2.5197	1.5336	2.9030	2.9748	1.5492	2.4998		2.4998	3.4745	2.1649	3.9292	3.2325	3.4386	3.9447	2.1916	2.1913	2.7795	3.4528	1.0948	1.0953	3.4542	2.7154
C8	2.5197	1.5336	2.9748	1.5492	2.9030	2.4998	2.4998		3.4745	2.1649	3.4386	3.9447	2.1916	2.1913	3.9292	3.2325	3.4542	2.7154	2.7795	3.4528	1.0948	1.0953
H9	1.0952	3.6790	2.1649	2.1649	2.1649	3.4745	3.4745	3.4745		4.7742	2.4639	2.5023	2.4639	2.5023	2.4639	2.5023	4.1957	4.1078	4.1957	4.1078	4.1957	4.1078
H10	3.6790	1.0952	3.4745	3.4745	3.4745	2.1649	2.1649	2.1649	4.7742		4.1957	4.1078	4.1957	4.1078	4.1957	4.1078	2.4639	2.5023	2.4639	2.5023	2.4639	2.5023
H11	2.1650	3.3059	1.0948	2.7795	3.4542	2.1916	3.9292	3.4386	2.4639	4.1957		1.7541	3.7471	2.5425	3.7471	4.2931	2.8782	2.3284	4.9110	4.3082	3.6310	4.4832
H12	2.1603	3.2265	1.0953	3.4528	2.7154	2.1913	3.2325	3.9447	2.5023	4.1078	1.7541		4.2931	3.7287	2.5425	3.7287	2.3284	2.9458	4.3082	3.2460	4.4832	4.8391
H13	2.1650	3.3059	3.4542	1.0948	2.7795	3.9292	3.4386	2.1916	2.4639	4.1957	3.7471	4.2931		1.7541	3.7471	2.5425	4.9110	4.3082	3.6310	4.4832	2.8782	2.3284
H14	2.1603	3.2265	2.7154	1.0953	3.4528	3.2325	3.9447	2.1913	2.5023	4.1078	2.5425	3.7287	1.7541		4.2931	3.7287	4.3082	3.2460	4.4832	4.8391	2.3284	2.9458
H15	2.1650	3.3059	2.7795	3.4542	1.0948	3.4386	2.1916	3.9292	2.4639	4.1957	3.7471	2.5425	3.7471	4.2931		1.7541	3.6310	4.4832	2.8782	2.3284	4.9110	4.3082
H16	2.1603	3.2265	3.4528	2.7154	1.0953	3.9447	2.1913	3.2325	2.5023	4.1078	4.2931	3.7287	2.5425	3.7287	1.7541		4.4832	4.8391	2.3284	2.9458	4.3082	3.2460
H17	3.3059	2.1650	2.1916	3.9292	3.4386	1.0948	2.7795	3.4542	4.1957	2.4639	2.8782	2.3284	4.9110	4.3082	3.6310	4.4832		1.7541	3.7471	2.5425	3.7471	4.2931
H18	3.2265	2.1603	2.1913	3.2325	3.9447	1.0953	3.4528	2.7154	4.1078	2.5023	2.3284	2.9458	4.3082	3.2460	4.4832	4.8391	1.7541		4.2931	3.7287	2.5425	3.7287
H19	3.3059	2.1650	3.9292	3.4386	2.1916	3.4542	1.0948	2.7795	4.1957	2.4639	4.9110	4.3082	3.6310	4.4832	2.8782	2.3284	3.7471	4.2931		1.7541	3.7471	2.5425
H20	3.2265	2.1603	3.2325	3.9447	2.1913	2.7154	1.0953	3.4528	4.1078	2.5023	4.3082	3.2460	4.4832	4.8391	2.3284	2.9458	2.5425	3.7287	1.7541		4.2931	3.7287
H21	3.3059	2.1650	3.4386	2.1916	3.9292	2.7795	3.4542	1.0948	4.1957	2.4639	3.6310	4.4832	2.8782	2.3284	4.9110	4.3082	3.7471	2.5425	3.7471	4.2931		1.7541
H22	3.2265	2.1603	3.9447	2.1913	3.2325	3.4528	2.7154	1.0953	4.1078	2.5023	4.4832	4.8391	2.3284	2.9458	4.3082	3.2460	4.2931	3.7287	2.5425	3.7287	1.7541

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	109.638	C1	C3	H11	109.786
C1	C3	H12	109.390	C1	C4	C8	109.638
C1	C4	H13	109.786	C1	C4	H14	109.390
C1	C5	C7	109.638	C1	C5	H15	109.786
C1	C5	H17	72.070	C2	C6	C3	109.638
C2	C6	H17	109.786	C2	C6	H18	109.390
C2	C7	C5	109.638	C2	C7	H19	109.786
C2	C7	H20	109.390	C2	C8	C4	109.638
C2	C8	H21	109.786	C2	C8	H22	109.390
C3	C1	C4	109.181	C3	C1	C5	109.181
C3	C1	H9	109.760	C3	C6	H17	110.797
C3	C6	H18	110.743	C4	C1	C5	109.181
C4	C1	H9	109.760	C4	C8	H21	110.797
C4	C8	H22	110.743	C5	C1	H9	109.760
C5	C7	H19	110.797	C5	C7	H20	110.743
C6	C2	C7	109.181	C6	C2	C8	109.181
C6	C2	H10	109.760	C6	C3	H11	110.797
C6	C3	H12	110.743	C7	C2	C8	109.181
C7	C2	H10	109.760	C7	C5	H15	110.797
C7	C5	H16	110.743	C8	C2	H10	109.760
C8	C4	H13	110.797	C8	C4	H14	110.743
H11	C3	H12	106.431	H13	C4	H14	106.431
H15	C5	H16	106.431	H17	C6	H18	106.431
H19	C7	H20	106.431	H21	C8	H22	106.431

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.137
2	C	-0.137
3	C	-0.236
4	C	-0.236
5	C	-0.236
6	C	-0.236
7	C	-0.236
8	C	-0.236
9	H	0.113
10	H	0.113
11	H	0.122
12	H	0.122
13	H	0.122
14	H	0.122
15	H	0.122
16	H	0.122
17	H	0.122
18	H	0.122
19	H	0.122
20	H	0.122
21	H	0.122
22	H	0.122

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	-50.847	0.000	0.000
y	0.000	-50.847	0.000
z	0.000	0.000	-50.998

Traceless
	x	y	z
x	0.076	0.000	0.000
y	0.000	0.076	0.000
z	0.000	0.000	-0.151

Polar
3z²-r²	-0.302
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	11.464	0.000	-0.000
y	0.000	11.463	0.000
z	-0.000	0.000	11.465

<r²> (average value of r²) Å²

<r²>	231.792
(<r²>)^1/2	15.225

Conformer 2 (D3)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-313.247145
Energy at 298.15K	-313.264548
HF Energy	-313.247145
Nuclear repulsion energy	413.243208

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	2952	0.00
2	A₁	3095	2945	0.00
3	A₁	3071	2922	0.00
4	A₁	1543	1468	0.00
5	A₁	1381	1314	0.00
6	A₁	1273	1212	0.00
7	A₁	1057	1006	0.00
8	A₁	930	885	0.00
9	A₁	811	771	0.00
10	A₁	642	611	0.00
11	A₁	73	70	0.00
12	A₂	3121	2970	2.17
13	A₂	3089	2939	155.45
14	A₂	3061	2913	35.48
15	A₂	1514	1440	2.07
16	A₂	1386	1319	0.67
17	A₂	1148	1093	0.01
18	A₂	1002	953	0.93
19	A₂	819	780	0.49
20	A₂	799	760	0.09
21	E	3127	2975	86.59
21	E	3127	2975	86.59
22	E	3104	2953	2.98
22	E	3104	2953	2.97
23	E	3075	2926	81.19
23	E	3075	2926	81.19
24	E	3063	2915	0.97
24	E	3063	2915	0.97
25	E	1520	1446	8.04
25	E	1520	1446	8.04
26	E	1498	1425	0.02
26	E	1498	1425	0.02
27	E	1397	1329	0.03
27	E	1397	1329	0.03
28	E	1373	1307	0.04
28	E	1373	1307	0.04
29	E	1343	1278	0.00
29	E	1343	1278	0.00
30	E	1321	1257	3.30
30	E	1321	1257	3.31
31	E	1270	1209	0.07
31	E	1270	1209	0.07
32	E	1172	1115	0.01
32	E	1172	1115	0.01
33	E	1126	1072	0.04
33	E	1126	1072	0.04
34	E	1097	1044	0.10
34	E	1097	1044	0.10
35	E	984	936	0.01
35	E	984	936	0.01
36	E	898	855	1.52
36	E	898	855	1.52
37	E	841	800	1.29
37	E	841	800	1.29
38	E	509	484	0.01
38	E	509	484	0.01
39	E	377	359	0.03
39	E	377	359	0.03
40	E	284	271	0.00
40	E	284	271	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45836.3 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 43613.3 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**

A	B	C
0.08168	0.07877	0.07877

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

Geometric Data calculated at mPW1PW91/6-31G**

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	1.433	0.766
C4	1.293	-0.625	0.766
C5	-1.188	-0.808	0.766
C6	0.105	1.433	-0.766
C7	-1.293	-0.625	-0.766
C8	1.188	-0.808	-0.766
H9	0.000	0.000	2.398
H10	0.000	0.000	-2.398
H11	0.735	2.033	1.171
H12	-1.041	1.932	1.202
H13	1.393	-1.653	1.171
H14	2.194	-0.064	1.202
H15	-2.128	-0.379	1.171
H16	-1.152	-1.868	1.202
H17	-0.735	2.033	-1.171
H18	1.041	1.932	-1.202
H19	-1.393	-1.653	-1.171
H20	-2.194	-0.064	-1.202
H21	2.128	-0.379	-1.171
H22	1.152	-1.868	-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		2.5785	1.5290	1.5290	1.5290	2.5073	2.5073	2.5073	1.1085	3.6870	2.1650	2.1962	2.1650	2.1962	2.1650	2.1962	3.2752	3.3202	3.2752	3.3202	3.2752	3.3202
C2	2.5785		2.5073	2.5073	2.5073	1.5290	1.5290	1.5290	3.6870	1.1085	3.2752	3.3202	3.2752	3.3202	3.2752	3.3202	2.1650	2.1962	2.1650	2.1962	2.1650	2.1962
C3	1.5290	2.5073		2.4882	2.4882	1.5459	2.8268	3.0062	2.1742	3.4743	1.1098	1.1470	3.4543	2.7777	2.7458	3.4898	2.1234	2.3319	3.8642	3.2362	3.4676	4.0432
C4	1.5290	2.5073	2.4882		2.4882	2.8268	3.0062	1.5459	2.1742	3.4743	2.7458	3.4898	1.1098	1.1470	3.4543	2.7777	3.8642	3.2362	3.4676	4.0432	2.1234	2.3319
C5	1.5290	2.5073	2.4882	2.4882		3.0062	1.5459	2.8268	2.1742	3.4743	3.4543	2.7777	2.7458	3.4898	1.1098	1.1470	3.4676	4.0432	2.1234	2.3319	3.8642	3.2362
C6	2.5073	1.5290	1.5459	2.8268	3.0062		2.4882	2.4882	3.4743	2.1742	2.1234	2.3319	3.8642	3.2362	3.4676	4.0432	1.1098	1.1470	3.4543	2.7777	2.7458	3.4898
C7	2.5073	1.5290	2.8268	3.0062	1.5459	2.4882		2.4882	3.4743	2.1742	3.8642	3.2362	3.4676	4.0432	2.1234	2.3319	2.7458	3.4898	1.1098	1.1470	3.4543	2.7777
C8	2.5073	1.5290	3.0062	1.5459	2.8268	2.4882	2.4882		3.4743	2.1742	3.4676	4.0432	2.1234	2.3319	3.8642	3.2362	3.4543	2.7777	2.7458	3.4898	1.1098	1.1470
H9	1.1085	3.6870	2.1742	2.1742	2.1742	3.4743	3.4743	3.4743		4.7954	2.4855	2.4989	2.4855	2.4989	2.4855	2.4989	4.1726	4.2162	4.1726	4.2162	4.1726	4.2162
H10	3.6870	1.1085	3.4743	3.4743	3.4743	2.1742	2.1742	2.1742	4.7954		4.1726	4.2162	4.1726	4.2162	4.1726	4.2162	2.4855	2.4989	2.4855	2.4989	2.4855	2.4989
H11	2.1650	3.2752	1.1098	2.7458	3.4543	2.1234	3.8642	3.4676	2.4855	4.1726		1.7801	3.7442	2.5539	3.7442	4.3333	2.7659	2.3953	4.8583	4.3138	3.6394	4.5849
H12	2.1962	3.3202	1.1470	3.4898	2.7777	2.3319	3.2362	4.0432	2.4989	4.2162	1.7801		4.3333	3.8009	2.5539	3.8009	2.3953	3.1814	4.3138	3.3303	4.5849	5.0029
H13	2.1650	3.2752	3.4543	1.1098	2.7458	3.8642	3.4676	2.1234	2.4855	4.1726	3.7442	4.3333		1.7801	3.7442	2.5539	4.8583	4.3138	3.6394	4.5849	2.7659	2.3953
H14	2.1962	3.3202	2.7777	1.1470	3.4898	3.2362	4.0432	2.3319	2.4989	4.2162	2.5539	3.8009	1.7801		4.3333	3.8009	4.3138	3.3303	4.5849	5.0029	2.3953	3.1814
H15	2.1650	3.2752	2.7458	3.4543	1.1098	3.4676	2.1234	3.8642	2.4855	4.1726	3.7442	2.5539	3.7442	4.3333		1.7801	3.6394	4.5849	2.7659	2.3953	4.8583	4.3138
H16	2.1962	3.3202	3.4898	2.7777	1.1470	4.0432	2.3319	3.2362	2.4989	4.2162	4.3333	3.8009	2.5539	3.8009	1.7801		4.5849	5.0029	2.3953	3.1814	4.3138	3.3303
H17	3.2752	2.1650	2.1234	3.8642	3.4676	1.1098	2.7458	3.4543	4.1726	2.4855	2.7659	2.3953	4.8583	4.3138	3.6394	4.5849		1.7801	3.7442	2.5539	3.7442	4.3333
H18	3.3202	2.1962	2.3319	3.2362	4.0432	1.1470	3.4898	2.7777	4.2162	2.4989	2.3953	3.1814	4.3138	3.3303	4.5849	5.0029	1.7801		4.3333	3.8009	2.5539	3.8009
H19	3.2752	2.1650	3.8642	3.4676	2.1234	3.4543	1.1098	2.7458	4.1726	2.4855	4.8583	4.3138	3.6394	4.5849	2.7659	2.3953	3.7442	4.3333		1.7801	3.7442	2.5539
H20	3.3202	2.1962	3.2362	4.0432	2.3319	2.7777	1.1470	3.4898	4.2162	2.4989	4.3138	3.3303	4.5849	5.0029	2.3953	3.1814	2.5539	3.8009	1.7801		4.3333	3.8009
H21	3.2752	2.1650	3.4676	2.1234	3.8642	2.7458	3.4543	1.1098	4.1726	2.4855	3.6394	4.5849	2.7659	2.3953	4.8583	4.3138	3.7442	2.5539	3.7442	4.3333		1.7801
H22	3.3202	2.1962	4.0432	2.3319	3.2362	3.4898	2.7777	1.1470	4.2162	2.4989	4.5849	5.0029	2.3953	3.1814	4.3138	3.3303	4.3333	3.8009	2.5539	3.8009	1.7801

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	109.257	C1	C3	H11	109.228
C1	C3	H12	109.480	C1	C4	C8	109.257
C1	C4	H13	109.228	C1	C4	H14	109.480
C1	C5	C7	109.257	C1	C5	H15	109.228
C1	C5	H17	69.951	C2	C6	C3	109.257
C2	C6	H17	109.228	C2	C6	H18	109.480
C2	C7	C5	109.257	C2	C7	H19	109.228
C2	C7	H20	109.480	C2	C8	C4	109.257
C2	C8	H21	109.228	C2	C8	H22	109.480
C3	C1	C4	108.913	C3	C1	C5	108.913
C3	C1	H9	110.023	C3	C6	H17	104.985
C3	C6	H18	119.235	C4	C1	C5	108.913
C4	C1	H9	110.023	C4	C8	H21	104.985
C4	C8	H22	119.235	C5	C1	H9	110.023
C5	C7	H19	104.985	C5	C7	H20	119.235
C6	C2	C7	108.913	C6	C2	C8	108.913
C6	C2	H10	110.023	C6	C3	H11	104.985
C6	C3	H12	119.235	C7	C2	C8	108.913
C7	C2	H10	110.023	C7	C5	H15	104.985
C7	C5	H16	119.235	C8	C2	H10	110.023
C8	C4	H13	104.985	C8	C4	H14	119.235
H11	C3	H12	104.129	H13	C4	H14	104.129
H15	C5	H16	104.129	H17	C6	H18	104.129
H19	C7	H20	104.129	H21	C8	H22	104.129

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.137
2	C	-0.137
3	C	-0.236
4	C	-0.236
5	C	-0.236
6	C	-0.236
7	C	-0.236
8	C	-0.236
9	H	0.113
10	H	0.113
11	H	0.122
12	H	0.122
13	H	0.122
14	H	0.122
15	H	0.122
16	H	0.122
17	H	0.122
18	H	0.122
19	H	0.122
20	H	0.122
21	H	0.122
22	H	0.122

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	-50.842	0.000	0.000
y	0.000	-50.842	0.000
z	0.000	0.000	-51.001

Traceless
	x	y	z
x	0.079	0.000	0.000
y	0.000	0.079	0.000
z	0.000	0.000	-0.159

Polar
3z²-r²	-0.317
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	11.464	0.000	-0.000
y	0.000	11.463	0.000
z	-0.000	0.000	11.461

<r²> (average value of r²) Å²

<r²>	231.787
(<r²>)^1/2	15.225

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C8H14 (Bicyclo[2.2.2]octane)

using model chemistry: mPW1PW91/6-31G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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