CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	D3H	¹A₁^'
1	2	yes	D3	¹A₁

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-313.109185
Energy at 298.15K	-313.126421
HF Energy	-313.109185
Nuclear repulsion energy	410.605488

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3013	2961	0.00
2	A₁	3007	2956	0.00
3	A₁	2983	2932	0.00
4	A₁	1506	1480	0.00
5	A₁	1333	1310	0.00
6	A₁	1239	1217	0.00
7	A₁	1016	998	0.00
8	A₁	912	896	0.00
9	A₁	776	763	0.00
10	A₁	625	615	0.00
11	A₁	72	71	0.00
12	A₂	3032	2980	3.31
13	A₂	3001	2949	223.81
14	A₂	2973	2922	42.28
15	A₂	1479	1453	2.04
16	A₂	1345	1322	1.16
17	A₂	1120	1101	0.01
18	A₂	974	957	1.64
19	A₂	791	777	0.19
20	A₂	780	767	0.43
21	E	3038	2986	124.48
21	E	3038	2986	124.51
22	E	3013	2961	4.71
22	E	3013	2961	4.72
23	E	2988	2937	120.88
23	E	2988	2937	120.91
24	E	2976	2924	1.24
24	E	2976	2924	1.24
25	E	1481	1456	7.58
25	E	1481	1456	7.57
26	E	1462	1437	0.01
26	E	1462	1437	0.01
27	E	1356	1333	0.08
27	E	1356	1333	0.08
28	E	1322	1300	0.03
28	E	1322	1300	0.03
29	E	1306	1283	0.01
29	E	1306	1283	0.01
30	E	1272	1250	2.83
30	E	1272	1250	2.83
31	E	1233	1212	0.07
31	E	1233	1212	0.07
32	E	1144	1124	0.10
32	E	1144	1124	0.10
33	E	1096	1078	0.04
33	E	1096	1078	0.04
34	E	1045	1027	0.00
34	E	1045	1027	0.00
35	E	948	932	0.00
35	E	948	932	0.00
36	E	860	845	2.02
36	E	860	845	2.03
37	E	820	806	0.37
37	E	820	806	0.37
38	E	501	493	0.00
38	E	501	493	0.00
39	E	378	372	0.11
39	E	378	371	0.11
40	E	287	282	0.01
40	E	287	282	0.01

Unscaled Zero Point Vibrational Energy (zpe) 44514.4 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 43748.7 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 B97D3/6-31+G**

A	B	C
0.08066	0.07773	0.07773

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

Geometric Data calculated at B97D3/6-31+G**

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	-0.046	1.452	0.779
C4	1.281	-0.686	0.779
C5	-1.235	-0.766	0.779
C6	0.046	1.452	-0.779
C7	-1.281	-0.686	-0.779
C8	1.235	-0.766	-0.779
H9	0.000	0.000	2.402
H10	0.000	0.000	-2.402
H11	0.779	2.032	1.219
H12	-0.980	1.930	1.112
H13	1.370	-1.690	1.219
H14	2.161	-0.116	1.112
H15	-2.149	-0.341	1.219
H16	-1.181	-1.814	1.112
H17	-0.779	2.032	-1.219
H18	0.980	1.930	-1.112
H19	-1.370	-1.690	-1.219
H20	-2.161	-0.116	-1.112
H21	2.149	-0.341	-1.219
H22	1.181	-1.814	-1.112

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		2.6028	1.5443	1.5443	1.5443	2.5374	2.5374	2.5374	1.1004	3.7032	2.1775	2.1726	2.1775	2.1726	2.1775	2.1726	3.3296	3.2419	3.3296	3.2419	3.3296	3.2419
C2	2.6028		2.5374	2.5374	2.5374	1.5443	1.5443	1.5443	3.7032	1.1004	3.3296	3.2419	3.3296	3.2419	3.3296	3.2419	2.1775	2.1726	2.1775	2.1726	2.1775	2.1726
C3	1.5443	2.5374		2.5169	2.5169	1.5600	2.9193	2.9981	2.1786	3.4967	1.1001	1.1006	3.4752	2.7283	2.7986	3.4737	2.2050	2.2038	3.9521	3.2415	3.4679	3.9685
C4	1.5443	2.5374	2.5169		2.5169	2.9193	2.9981	1.5600	2.1786	3.4967	2.7986	3.4737	1.1001	1.1006	3.4752	2.7283	3.9521	3.2415	3.4679	3.9685	2.2050	2.2038
C5	1.5443	2.5374	2.5169	2.5169		2.9981	1.5600	2.9193	2.1786	3.4967	3.4752	2.7283	2.7986	3.4737	1.1001	1.1006	3.4679	3.9685	2.2050	2.2038	3.9521	3.2415
C6	2.5374	1.5443	1.5600	2.9193	2.9981		2.5169	2.5169	3.4967	2.1786	2.2050	2.2038	3.9521	3.2415	3.4679	3.9685	1.1001	1.1006	3.4752	2.7283	2.7986	3.4737
C7	2.5374	1.5443	2.9193	2.9981	1.5600	2.5169		2.5169	3.4967	2.1786	3.9521	3.2415	3.4679	3.9685	2.2050	2.2038	2.7986	3.4737	1.1001	1.1006	3.4752	2.7283
C8	2.5374	1.5443	2.9981	1.5600	2.9193	2.5169	2.5169		3.4967	2.1786	3.4679	3.9685	2.2050	2.2038	3.9521	3.2415	3.4752	2.7283	2.7986	3.4737	1.1001	1.1006
H9	1.1004	3.7032	2.1786	2.1786	2.1786	3.4967	3.4967	3.4967		4.8036	2.4767	2.5194	2.4767	2.5194	2.4767	2.5194	4.2241	4.1270	4.2241	4.1270	4.2241	4.1270
H10	3.7032	1.1004	3.4967	3.4967	3.4967	2.1786	2.1786	2.1786	4.8036		4.2241	4.1270	4.2241	4.1270	4.2241	4.1270	2.4767	2.5194	2.4767	2.5194	2.4767	2.5194
H11	2.1775	3.3296	1.1001	2.7986	3.4752	2.2050	3.9521	3.4679	2.4767	4.2241		1.7654	3.7688	2.5562	3.7688	4.3174	2.8928	2.3419	4.9410	4.3231	3.6675	4.5148
H12	2.1726	3.2419	1.1006	3.4737	2.7283	2.2038	3.2415	3.9685	2.5194	4.1270	1.7654		4.3174	3.7487	2.5562	3.7487	2.3419	2.9651	4.3231	3.2443	4.5148	4.8612
H13	2.1775	3.3296	3.4752	1.1001	2.7986	3.9521	3.4679	2.2050	2.4767	4.2241	3.7688	4.3174		1.7654	3.7688	2.5562	4.9410	4.3231	3.6675	4.5148	2.8927	2.3419
H14	2.1726	3.2419	2.7283	1.1006	3.4737	3.2415	3.9685	2.2038	2.5194	4.1270	2.5562	3.7487	1.7654		4.3174	3.7487	4.3231	3.2443	4.5148	4.8612	2.3419	2.9651
H15	2.1775	3.3296	2.7986	3.4752	1.1001	3.4679	2.2050	3.9521	2.4767	4.2241	3.7688	2.5562	3.7688	4.3174		1.7654	3.6675	4.5148	2.8927	2.3419	4.9410	4.3231
H16	2.1726	3.2419	3.4737	2.7283	1.1006	3.9685	2.2038	3.2415	2.5194	4.1270	4.3174	3.7487	2.5562	3.7487	1.7654		4.5148	4.8612	2.3419	2.9651	4.3231	3.2443
H17	3.3296	2.1775	2.2050	3.9521	3.4679	1.1001	2.7986	3.4752	4.2241	2.4767	2.8928	2.3419	4.9410	4.3231	3.6675	4.5148		1.7654	3.7688	2.5562	3.7688	4.3174
H18	3.2419	2.1726	2.2038	3.2415	3.9685	1.1006	3.4737	2.7283	4.1270	2.5194	2.3419	2.9651	4.3231	3.2443	4.5148	4.8612	1.7654		4.3174	3.7487	2.5562	3.7487
H19	3.3296	2.1775	3.9521	3.4679	2.2050	3.4752	1.1001	2.7986	4.2241	2.4767	4.9410	4.3231	3.6675	4.5148	2.8927	2.3419	3.7688	4.3174		1.7654	3.7688	2.5562
H20	3.2419	2.1726	3.2415	3.9685	2.2038	2.7283	1.1006	3.4737	4.1270	2.5194	4.3231	3.2443	4.5148	4.8612	2.3419	2.9651	2.5562	3.7487	1.7654		4.3174	3.7487
H21	3.3296	2.1775	3.4679	2.2050	3.9521	2.7986	3.4752	1.1001	4.2241	2.4767	3.6675	4.5148	2.8927	2.3419	4.9410	4.3231	3.7688	2.5562	3.7688	4.3174		1.7654
H22	3.2419	2.1726	3.9685	2.2038	3.2415	3.4737	2.7283	1.1006	4.1270	2.5194	4.5148	4.8612	2.3419	2.9651	4.3231	3.2443	4.3174	3.7487	2.5562	3.7487	1.7654

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	109.297	C1	C3	H11	109.234
C1	C3	H12	109.454	C1	C4	C8	109.297
C1	C4	H13	109.234	C1	C4	H14	109.454
C1	C5	C7	109.297	C1	C5	H15	109.234
C1	C5	H17	70.030	C2	C6	C3	109.297
C2	C6	H17	109.234	C2	C6	H18	109.454
C2	C7	C5	109.297	C2	C7	H19	109.234
C2	C7	H20	109.454	C2	C8	C4	109.297
C2	C8	H21	109.234	C2	C8	H22	109.454
C3	C1	C4	108.900	C3	C1	C5	108.900
C3	C1	H9	110.036	C3	C6	H17	105.165
C3	C6	H18	119.036	C4	C1	C5	108.900
C4	C1	H9	110.036	C4	C8	H21	105.165
C4	C8	H22	119.036	C5	C1	H9	110.036
C5	C7	H19	105.165	C5	C7	H20	119.036
C6	C2	C7	108.900	C6	C2	C8	108.900
C6	C2	H10	110.036	C6	C3	H11	105.165
C6	C3	H12	119.036	C7	C2	C8	108.900
C7	C2	H10	110.036	C7	C5	H15	105.165
C7	C5	H16	119.036	C8	C2	H10	110.036
C8	C4	H13	105.165	C8	C4	H14	119.036
H11	C3	H12	104.149	H13	C4	H14	104.149
H15	C5	H16	104.149	H17	C6	H18	104.149
H19	C7	H20	104.149	H21	C8	H22	104.149

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.269
2	C	0.269
3	C	-0.414
4	C	-0.414
5	C	-0.414
6	C	-0.414
7	C	-0.414
8	C	-0.414
9	H	0.124
10	H	0.124
11	H	0.142
12	H	0.141
13	H	0.142
14	H	0.141
15	H	0.142
16	H	0.141
17	H	0.142
18	H	0.141
19	H	0.142
20	H	0.141
21	H	0.142
22	H	0.141

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	-52.401	0.000	0.000
y	0.000	-52.401	0.000
z	0.000	0.000	-52.526

Traceless
	x	y	z
x	0.062	0.000	0.000
y	0.000	0.062	0.000
z	0.000	0.000	-0.125

Polar
3z²-r²	-0.250
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	13.092	0.000	0.000
y	0.000	13.093	0.000
z	0.000	0.000	13.200

<r²> (average value of r²) Å²

<r²>	235.308
(<r²>)^1/2	15.340

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-313.109186
Energy at 298.15K	-313.126429
HF Energy	-313.109186
Nuclear repulsion energy	410.615793

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3013	2961	0.00
2	A₁	3007	2955	0.00
3	A₁	2983	2932	0.00
4	A₁	1506	1480	0.00
5	A₁	1333	1310	0.00
6	A₁	1238	1217	0.00
7	A₁	1015	998	0.00
8	A₁	912	896	0.00
9	A₁	776	763	0.00
10	A₁	625	615	0.00
11	A₁	74	73	0.00
12	A₂	3032	2980	3.37
13	A₂	3000	2948	226.19
14	A₂	2973	2922	39.69
15	A₂	1479	1454	2.05
16	A₂	1345	1322	1.16
17	A₂	1120	1101	0.01
18	A₂	974	957	1.64
19	A₂	791	778	0.21
20	A₂	780	767	0.41
21	E	3038	2986	124.50
21	E	3038	2986	124.47
22	E	3013	2961	4.89
22	E	3013	2961	4.90
23	E	2988	2937	120.84
23	E	2988	2937	120.87
24	E	2975	2924	1.28
24	E	2975	2924	1.27
25	E	1481	1456	7.58
25	E	1481	1456	7.57
26	E	1462	1437	0.01
26	E	1462	1437	0.01
27	E	1356	1333	0.08
27	E	1356	1333	0.08
28	E	1323	1300	0.03
28	E	1323	1300	0.03
29	E	1306	1284	0.01
29	E	1306	1284	0.01
30	E	1272	1250	2.80
30	E	1272	1250	2.80
31	E	1233	1212	0.07
31	E	1233	1212	0.07
32	E	1144	1124	0.10
32	E	1144	1124	0.09
33	E	1097	1078	0.04
33	E	1097	1078	0.04
34	E	1045	1027	0.00
34	E	1045	1027	0.00
35	E	949	932	0.00
35	E	949	932	0.00
36	E	859	844	2.02
36	E	859	844	2.03
37	E	820	806	0.37
37	E	820	806	0.37
38	E	501	493	0.00
38	E	501	493	0.00
39	E	378	372	0.10
39	E	378	372	0.10
40	E	287	282	0.01
40	E	287	282	0.01

Unscaled Zero Point Vibrational Energy (zpe) 44515.8 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 43750.1 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 B97D3/6-31+G**

A	B	C
0.08069	0.07772	0.07772

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.302
C2	0.000	0.000	-1.302
C3	-0.047	1.452	0.779
C4	1.281	-0.685	0.779
C5	-1.234	-0.767	0.779
C6	0.047	1.452	-0.779
C7	-1.281	-0.685	-0.779
C8	1.234	-0.767	-0.779
H9	0.000	0.000	2.402
H10	0.000	0.000	-2.402
H11	0.777	2.033	1.219
H12	-0.982	1.928	1.112
H13	1.372	-1.689	1.219
H14	2.161	-0.114	1.112
H15	-2.149	-0.343	1.219
H16	-1.179	-1.814	1.112
H17	-0.777	2.033	-1.219
H18	0.982	1.928	-1.112
H19	-1.372	-1.689	-1.219
H20	-2.161	-0.114	-1.112
H21	2.149	-0.343	-1.219
H22	1.179	-1.814	-1.112

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		2.6033	1.5440	1.5440	1.5440	2.5376	2.5376	2.5376	1.1005	3.7037	2.1778	2.1723	2.1778	2.1723	2.1778	2.1723	3.3301	3.2414	3.3301	3.2414	3.3301	3.2414
C2	2.6033		2.5376	2.5376	2.5376	1.5440	1.5440	1.5440	3.7037	1.1005	3.3301	3.2414	3.3301	3.2414	3.3301	3.2414	2.1778	2.1723	2.1778	2.1723	2.1778	2.1723
C3	1.5440	2.5376		2.5163	2.5163	1.5607	2.9185	2.9985	2.1784	3.4971	1.1001	1.1006	3.4750	2.7273	2.7991	3.4731	2.2050	2.2044	3.9517	3.2396	3.4694	3.9683
C4	1.5440	2.5376	2.5163		2.5163	2.9185	2.9985	1.5607	2.1784	3.4971	2.7990	3.4731	1.1001	1.1006	3.4750	2.7273	3.9517	3.2396	3.4694	3.9683	2.2050	2.2044
C5	1.5440	2.5376	2.5163	2.5163		2.9985	1.5607	2.9185	2.1784	3.4971	3.4750	2.7273	2.7991	3.4731	1.1001	1.1006	3.4694	3.9683	2.2050	2.2044	3.9517	3.2396
C6	2.5376	1.5440	1.5607	2.9185	2.9985		2.5163	2.5163	3.4971	2.1784	2.2050	2.2044	3.9517	3.2396	3.4694	3.9683	1.1001	1.1006	3.4750	2.7273	2.7991	3.4731
C7	2.5376	1.5440	2.9185	2.9985	1.5607	2.5163		2.5163	3.4971	2.1784	3.9517	3.2396	3.4694	3.9683	2.2050	2.2044	2.7990	3.4731	1.1001	1.1006	3.4750	2.7273
C8	2.5376	1.5440	2.9985	1.5607	2.9185	2.5163	2.5163		3.4971	2.1784	3.4694	3.9683	2.2050	2.2044	3.9517	3.2396	3.4750	2.7273	2.7991	3.4731	1.1001	1.1006
H9	1.1005	3.7037	2.1784	2.1784	2.1784	3.4971	3.4971	3.4971		4.8042	2.4770	2.5195	2.4770	2.5195	2.4770	2.5195	4.2247	4.1266	4.2247	4.1266	4.2247	4.1266
H10	3.7037	1.1005	3.4971	3.4971	3.4971	2.1784	2.1784	2.1784	4.8042		4.2247	4.1266	4.2247	4.1266	4.2247	4.1266	2.4770	2.5195	2.4770	2.5195	2.4770	2.5195
H11	2.1778	3.3301	1.1001	2.7990	3.4750	2.2050	3.9517	3.4694	2.4770	4.2247		1.7654	3.7693	2.5562	3.7693	4.3174	2.8915	2.3419	4.9413	4.3212	3.6701	4.5159
H12	2.1723	3.2414	1.1006	3.4731	2.7273	2.2044	3.2396	3.9683	2.5195	4.1266	1.7654		4.3174	3.7481	2.5562	3.7481	2.3419	2.9662	4.3212	3.2411	4.5159	4.8602
H13	2.1778	3.3301	3.4750	1.1001	2.7991	3.9517	3.4694	2.2050	2.4770	4.2247	3.7693	4.3174		1.7654	3.7693	2.5562	4.9413	4.3212	3.6701	4.5159	2.8915	2.3419
H14	2.1723	3.2414	2.7273	1.1006	3.4731	3.2396	3.9683	2.2044	2.5195	4.1266	2.5562	3.7481	1.7654		4.3174	3.7481	4.3212	3.2411	4.5159	4.8602	2.3419	2.9662
H15	2.1778	3.3301	2.7991	3.4750	1.1001	3.4694	2.2050	3.9517	2.4770	4.2247	3.7693	2.5562	3.7693	4.3174		1.7654	3.6701	4.5159	2.8915	2.3419	4.9413	4.3212
H16	2.1723	3.2414	3.4731	2.7273	1.1006	3.9683	2.2044	3.2396	2.5195	4.1266	4.3174	3.7481	2.5562	3.7481	1.7654		4.5159	4.8602	2.3419	2.9662	4.3212	3.2411
H17	3.3301	2.1778	2.2050	3.9517	3.4694	1.1001	2.7990	3.4750	4.2247	2.4770	2.8915	2.3419	4.9413	4.3212	3.6701	4.5159		1.7654	3.7693	2.5562	3.7693	4.3174
H18	3.2414	2.1723	2.2044	3.2396	3.9683	1.1006	3.4731	2.7273	4.1266	2.5195	2.3419	2.9662	4.3212	3.2411	4.5159	4.8602	1.7654		4.3174	3.7481	2.5562	3.7481
H19	3.3301	2.1778	3.9517	3.4694	2.2050	3.4750	1.1001	2.7991	4.2247	2.4770	4.9413	4.3212	3.6701	4.5159	2.8915	2.3419	3.7693	4.3174		1.7654	3.7693	2.5562
H20	3.2414	2.1723	3.2396	3.9683	2.2044	2.7273	1.1006	3.4731	4.1266	2.5195	4.3212	3.2411	4.5159	4.8602	2.3419	2.9662	2.5562	3.7481	1.7654		4.3174	3.7481
H21	3.3301	2.1778	3.4694	2.2050	3.9517	2.7991	3.4750	1.1001	4.2247	2.4770	3.6701	4.5159	2.8915	2.3419	4.9413	4.3212	3.7693	2.5562	3.7693	4.3174		1.7654
H22	3.2414	2.1723	3.9683	2.2044	3.2396	3.4731	2.7273	1.1006	4.1266	2.5195	4.5159	4.8602	2.3419	2.9662	4.3212	3.2411	4.3174	3.7481	2.5562	3.7481	1.7654

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	109.700	C1	C3	H11	109.595
C1	C3	H12	109.545	C1	C4	C8	109.700
C1	C4	H13	109.595	C1	C4	H14	109.545
C1	C5	C7	109.700	C1	C5	H15	109.595
C1	C5	H17	71.994	C2	C6	C3	109.700
C2	C6	H17	109.595	C2	C6	H18	109.545
C2	C7	C5	109.700	C2	C7	H19	109.595
C2	C7	H20	109.545	C2	C8	C4	109.700
C2	C8	H21	109.595	C2	C8	H22	109.545
C3	C1	C4	109.095	C3	C1	C5	109.095
C3	C1	H9	109.845	C3	C6	H17	110.725
C3	C6	H18	111.241	C4	C1	C5	109.095
C4	C1	H9	109.845	C4	C8	H21	110.725
C4	C8	H22	111.241	C5	C1	H9	109.845
C5	C7	H19	110.725	C5	C7	H20	111.241
C6	C2	C7	109.095	C6	C2	C8	109.095
C6	C2	H10	109.845	C6	C3	H11	110.725
C6	C3	H12	111.241	C7	C2	C8	109.095
C7	C2	H10	109.845	C7	C5	H15	110.725
C7	C5	H16	111.241	C8	C2	H10	109.845
C8	C4	H13	110.725	C8	C4	H14	111.241
H11	C3	H12	105.964	H13	C4	H14	105.964
H15	C5	H16	105.964	H17	C6	H18	105.964
H19	C7	H20	105.964	H21	C8	H22	105.964

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.270
2	C	0.270
3	C	-0.414
4	C	-0.414
5	C	-0.414
6	C	-0.414
7	C	-0.414
8	C	-0.414
9	H	0.124
10	H	0.124
11	H	0.142
12	H	0.141
13	H	0.142
14	H	0.141
15	H	0.142
16	H	0.141
17	H	0.142
18	H	0.141
19	H	0.142
20	H	0.141
21	H	0.142
22	H	0.141

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	-52.400	0.000	0.000
y	0.000	-52.400	0.000
z	0.000	0.000	-52.529

Traceless
	x	y	z
x	0.064	0.000	0.000
y	0.000	0.064	0.000
z	0.000	0.000	-0.128

Polar
3z²-r²	-0.257
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	13.092	0.000	0.000
y	0.000	13.093	0.000
z	0.000	0.000	13.202

<r²> (average value of r²) Å²

<r²>	235.292
(<r²>)^1/2	15.339

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

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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