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/cc-pVDZ

	hartrees
Energy at 0K	-313.299595
Energy at 298.15K	-313.316954
HF Energy	-313.299595
Nuclear repulsion energy	410.846440

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3055	2963	0.00
2	A₁	3048	2957	0.00
3	A₁	3027	2936	0.00
4	A₁	1497	1452	0.00
5	A₁	1352	1312	0.00
6	A₁	1251	1214	0.00
7	A₁	1037	1006	0.00
8	A₁	923	895	0.00
9	A₁	795	771	0.00
10	A₁	637	618	0.00
11	A₁	74	71	0.00
12	A₂	3070	2978	0.61
13	A₂	3045	2953	181.85
14	A₂	3017	2926	27.77
15	A₂	1470	1426	1.40
16	A₂	1370	1328	3.33
17	A₂	1129	1095	0.00
18	A₂	993	963	0.56
19	A₂	806	782	0.27
20	A₂	788	764	0.00
21	E	3077	2985	103.23
21	E	3077	2985	103.20
22	E	3052	2960	1.01
22	E	3052	2960	1.01
23	E	3033	2942	83.56
23	E	3033	2942	83.60
24	E	3019	2929	0.21
24	E	3019	2929	0.21
25	E	1475	1431	6.67
25	E	1475	1431	6.68
26	E	1454	1410	0.01
26	E	1454	1410	0.01
27	E	1375	1334	0.39
27	E	1375	1334	0.39
28	E	1349	1308	0.00
28	E	1349	1308	0.00
29	E	1328	1288	0.00
29	E	1328	1288	0.00
30	E	1294	1255	2.29
30	E	1294	1255	2.29
31	E	1250	1213	0.01
31	E	1250	1213	0.01
32	E	1159	1124	0.00
32	E	1159	1124	0.00
33	E	1117	1083	0.01
33	E	1117	1083	0.01
34	E	1072	1039	0.01
34	E	1072	1039	0.01
35	E	969	940	0.00
35	E	969	940	0.00
36	E	879	853	1.38
36	E	879	853	1.37
37	E	825	800	0.82
37	E	825	800	0.82
38	E	512	496	0.00
38	E	512	496	0.00
39	E	375	364	0.03
39	E	375	364	0.03
40	E	283	274	0.00
40	E	283	274	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45085.7 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 43733.1 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 B3LYP/cc-pVDZ

A	B	C
0.08080	0.07783	0.07783

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.298
C2	0.000	0.000	-1.298
C3	-0.017	1.451	0.779
C4	1.265	-0.711	0.779
C5	-1.248	-0.740	0.779
C6	0.017	1.451	-0.779
C7	-1.265	-0.711	-0.779
C8	1.248	-0.740	-0.779
H9	0.000	0.000	2.401
H10	0.000	0.000	-2.401
H11	0.845	2.002	1.189
H12	-0.920	1.964	1.150
H13	1.311	-1.733	1.189
H14	2.161	-0.185	1.150
H15	-2.157	-0.269	1.189
H16	-1.241	-1.779	1.150
H17	-0.845	2.002	-1.189
H18	0.920	1.964	-1.150
H19	-1.311	-1.733	-1.189
H20	-2.161	-0.185	-1.150
H21	2.157	-0.269	-1.189
H22	1.241	-1.779	-1.150

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		2.5962	1.5413	1.5413	1.5413	2.5335	2.5335	2.5335	1.1027	3.6989	2.1761	2.1739	2.1761	2.1739	2.1761	2.1739	3.3031	3.2708	3.3031	3.2708	3.3031	3.2708
C2	2.5962		2.5335	2.5335	2.5335	1.5413	1.5413	1.5413	3.6989	1.1027	3.3031	3.2708	3.3031	3.2708	3.3031	3.2708	2.1761	2.1739	2.1761	2.1739	2.1761	2.1739
C3	1.5413	2.5335		2.5135	2.5135	1.5577	2.9423	2.9711	2.1765	3.4950	1.1028	1.1030	3.4746	2.7495	2.7758	3.4739	2.2052	2.2049	3.9608	3.3159	3.3994	3.9667
C4	1.5413	2.5335	2.5135		2.5135	2.9423	2.9711	1.5577	2.1765	3.4950	2.7758	3.4739	1.1028	1.1030	3.4746	2.7495	3.9608	3.3159	3.3994	3.9667	2.2052	2.2049
C5	1.5413	2.5335	2.5135	2.5135		2.9711	1.5577	2.9423	2.1765	3.4950	3.4746	2.7495	2.7758	3.4739	1.1028	1.1030	3.3994	3.9667	2.2052	2.2049	3.9608	3.3159
C6	2.5335	1.5413	1.5577	2.9423	2.9711		2.5135	2.5135	3.4950	2.1765	2.2052	2.2049	3.9608	3.3159	3.3994	3.9667	1.1028	1.1030	3.4746	2.7495	2.7758	3.4739
C7	2.5335	1.5413	2.9423	2.9711	1.5577	2.5135		2.5135	3.4950	2.1765	3.9608	3.3159	3.3994	3.9667	2.2052	2.2049	2.7758	3.4739	1.1028	1.1030	3.4746	2.7495
C8	2.5335	1.5413	2.9711	1.5577	2.9423	2.5135	2.5135		3.4950	2.1765	3.3994	3.9667	2.2052	2.2049	3.9608	3.3159	3.4746	2.7495	2.7758	3.4739	1.1028	1.1030
H9	1.1027	3.6989	2.1765	2.1765	2.1765	3.4950	3.4950	3.4950		4.8017	2.4883	2.5036	2.4883	2.5036	2.4883	2.5036	4.1967	4.1610	4.1967	4.1610	4.1967	4.1610
H10	3.6989	1.1027	3.4950	3.4950	3.4950	2.1765	2.1765	2.1765	4.8017		4.1967	4.1610	4.1967	4.1610	4.1967	4.1610	2.4883	2.5036	2.4883	2.5036	2.4883	2.5036
H11	2.1761	3.3031	1.1028	2.7758	3.4746	2.2052	3.9608	3.3994	2.4883	4.1967		1.7662	3.7644	2.5530	3.7644	4.3186	2.9183	2.3410	4.9257	4.3929	3.5404	4.4638
H12	2.1739	3.2708	1.1030	3.4739	2.7495	2.2049	3.3159	3.9667	2.5036	4.1610	1.7662		4.3186	3.7566	2.5530	3.7566	2.3410	2.9457	4.3929	3.3842	4.4638	4.8960
H13	2.1761	3.3031	3.4746	1.1028	2.7758	3.9608	3.3994	2.2052	2.4883	4.1967	3.7644	4.3186		1.7662	3.7644	2.5530	4.9257	4.3929	3.5404	4.4638	2.9183	2.3410
H14	2.1739	3.2708	2.7495	1.1030	3.4739	3.3159	3.9667	2.2049	2.5036	4.1610	2.5530	3.7566	1.7662		4.3186	3.7566	4.3929	3.3842	4.4638	4.8960	2.3410	2.9457
H15	2.1761	3.3031	2.7758	3.4746	1.1028	3.3994	2.2052	3.9608	2.4883	4.1967	3.7644	2.5530	3.7644	4.3186		1.7662	3.5404	4.4638	2.9183	2.3410	4.9257	4.3929
H16	2.1739	3.2708	3.4739	2.7495	1.1030	3.9667	2.2049	3.3159	2.5036	4.1610	4.3186	3.7566	2.5530	3.7566	1.7662		4.4638	4.8960	2.3410	2.9457	4.3929	3.3842
H17	3.3031	2.1761	2.2052	3.9608	3.3994	1.1028	2.7758	3.4746	4.1967	2.4883	2.9183	2.3410	4.9257	4.3929	3.5404	4.4638		1.7662	3.7644	2.5530	3.7644	4.3186
H18	3.2708	2.1739	2.2049	3.3159	3.9667	1.1030	3.4739	2.7495	4.1610	2.5036	2.3410	2.9457	4.3929	3.3842	4.4638	4.8960	1.7662		4.3186	3.7566	2.5530	3.7566
H19	3.3031	2.1761	3.9608	3.3994	2.2052	3.4746	1.1028	2.7758	4.1967	2.4883	4.9257	4.3929	3.5404	4.4638	2.9183	2.3410	3.7644	4.3186		1.7662	3.7644	2.5530
H20	3.2708	2.1739	3.3159	3.9667	2.2049	2.7495	1.1030	3.4739	4.1610	2.5036	4.3929	3.3842	4.4638	4.8960	2.3410	2.9457	2.5530	3.7566	1.7662		4.3186	3.7566
H21	3.3031	2.1761	3.3994	2.2052	3.9608	2.7758	3.4746	1.1028	4.1967	2.4883	3.5404	4.4638	2.9183	2.3410	4.9257	4.3929	3.7644	2.5530	3.7644	4.3186		1.7662
H22	3.2708	2.1739	3.9667	2.2049	3.3159	3.4739	2.7495	1.1030	4.1610	2.5036	4.4638	4.8960	2.3410	2.9457	4.3929	3.3842	4.3186	3.7566	2.5530	3.7566	1.7662

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	109.675	C1	C3	H11	109.657
C1	C3	H12	109.476	C1	C4	C8	109.675
C1	C4	H13	109.657	C1	C4	H14	109.476
C1	C5	C7	109.675	C1	C5	H15	109.657
C1	C5	H17	73.244	C2	C6	C3	109.675
C2	C6	H17	109.657	C2	C6	H18	109.476
C2	C7	C5	109.675	C2	C7	H19	109.657
C2	C7	H20	109.476	C2	C8	C4	109.675
C2	C8	H21	109.657	C2	C8	H22	109.476
C3	C1	C4	109.247	C3	C1	C5	109.247
C3	C1	H9	109.694	C3	C6	H17	110.805
C3	C6	H18	110.774	C4	C1	C5	109.247
C4	C1	H9	109.694	C4	C8	H21	110.805
C4	C8	H22	110.774	C5	C1	H9	109.694
C5	C7	H19	110.805	C5	C7	H20	110.774
C6	C2	C7	109.247	C6	C2	C8	109.247
C6	C2	H10	109.694	C6	C3	H11	110.805
C6	C3	H12	110.774	C7	C2	C8	109.247
C7	C2	H10	109.694	C7	C5	H15	110.805
C7	C5	H16	110.774	C8	C2	H10	109.694
C8	C4	H13	110.805	C8	C4	H14	110.774
H11	C3	H12	106.397	H13	C4	H14	106.397
H15	C5	H16	106.397	H17	C6	H18	106.397
H19	C7	H20	106.397	H21	C8	H22	106.397

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.090
2	C	-0.090
3	C	0.059
4	C	0.059
5	C	0.059
6	C	0.059
7	C	0.059
8	C	0.059
9	H	-0.044
10	H	-0.044
11	H	-0.007
12	H	-0.007
13	H	-0.007
14	H	-0.007
15	H	-0.007
16	H	-0.007
17	H	-0.007
18	H	-0.007
19	H	-0.007
20	H	-0.007
21	H	-0.007
22	H	-0.007

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	-52.112	0.000	0.000
y	0.000	-52.112	0.000
z	0.000	0.000	-52.321

Traceless
	x	y	z
x	0.105	0.000	0.000
y	0.000	0.105	0.000
z	0.000	0.000	-0.210

Polar
3z²-r²	-0.419
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	12.184	0.000	0.000
y	0.000	12.184	0.000
z	0.000	0.000	12.198

<r²> (average value of r²) Å²

<r²>	234.969
(<r²>)^1/2	15.329

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-313.299595
Energy at 298.15K	-313.316955
HF Energy	-313.299595
Nuclear repulsion energy	410.848314

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3055	2963	0.00
2	A₁	3048	2957	0.00
3	A₁	3027	2936	0.00
4	A₁	1497	1452	0.00
5	A₁	1352	1312	0.00
6	A₁	1251	1214	0.00
7	A₁	1037	1006	0.00
8	A₁	923	895	0.00
9	A₁	795	771	0.00
10	A₁	637	618	0.00
11	A₁	74	72	0.00
12	A₂	3070	2978	0.69
13	A₂	3045	2953	181.28
14	A₂	3017	2926	28.24
15	A₂	1470	1426	1.40
16	A₂	1370	1329	3.33
17	A₂	1129	1095	0.00
18	A₂	993	963	0.56
19	A₂	806	782	0.27
20	A₂	788	764	0.00
21	E	3077	2985	103.17
21	E	3077	2985	103.20
22	E	3052	2960	1.16
22	E	3052	2960	1.16
23	E	3033	2942	83.46
23	E	3033	2942	83.43
24	E	3019	2928	0.24
24	E	3019	2928	0.24
25	E	1475	1431	6.67
25	E	1475	1431	6.68
26	E	1454	1410	0.01
26	E	1454	1410	0.01
27	E	1375	1334	0.39
27	E	1375	1334	0.39
28	E	1349	1308	0.00
28	E	1349	1308	0.00
29	E	1328	1288	0.00
29	E	1328	1288	0.00
30	E	1294	1255	2.28
30	E	1294	1255	2.28
31	E	1250	1213	0.01
31	E	1250	1213	0.01
32	E	1159	1124	0.00
32	E	1159	1124	0.00
33	E	1117	1083	0.01
33	E	1117	1083	0.01
34	E	1072	1039	0.01
34	E	1072	1039	0.01
35	E	969	940	0.00
35	E	969	940	0.00
36	E	879	853	1.38
36	E	879	853	1.37
37	E	825	800	0.82
37	E	825	800	0.82
38	E	512	496	0.00
38	E	512	496	0.00
39	E	375	364	0.03
39	E	375	364	0.03
40	E	283	275	0.00
40	E	283	275	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45086.0 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 43733.4 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/cc-pVDZ

A	B	C
0.08080	0.07784	0.07784

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

Geometric Data calculated at B3LYP/cc-pVDZ

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	-0.103	1.437	0.768
C4	1.297	-0.629	0.768
C5	-1.193	-0.808	0.768
C6	0.103	1.437	-0.768
C7	-1.297	-0.629	-0.768
C8	1.193	-0.808	-0.768
H9	0.000	0.000	2.405
H10	0.000	0.000	-2.405
H11	0.740	2.039	1.177
H12	-1.041	1.938	1.205
H13	1.396	-1.660	1.177
H14	2.199	-0.067	1.205
H15	-2.136	-0.379	1.177
H16	-1.158	-1.871	1.205
H17	-0.740	2.039	-1.177
H18	1.041	1.938	-1.205
H19	-1.396	-1.660	-1.177
H20	-2.199	-0.067	-1.205
H21	2.136	-0.379	-1.177
H22	1.158	-1.871	-1.205

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		2.5870	1.5338	1.5338	1.5338	2.5157	2.5157	2.5157	1.1119	3.6989	2.1725	2.2018	2.1725	2.2018	2.1725	2.2018	3.2876	3.3289	3.2876	3.3289	3.2876	3.3289
C2	2.5870		2.5157	2.5157	2.5157	1.5338	1.5338	1.5338	3.6989	1.1119	3.2876	3.3289	3.2876	3.3289	3.2876	3.3289	2.1725	2.2018	2.1725	2.2018	2.1725	2.2018
C3	1.5338	2.5157		2.4961	2.4961	1.5509	2.8384	3.0144	2.1809	3.4857	1.1135	1.1491	3.4658	2.7849	2.7563	3.4995	2.1333	2.3355	3.8796	3.2479	3.4783	4.0532
C4	1.5338	2.5157	2.4961		2.4961	2.8384	3.0144	1.5509	2.1809	3.4857	2.7563	3.4995	1.1135	1.1491	3.4658	2.7849	3.8796	3.2479	3.4783	4.0532	2.1333	2.3355
C5	1.5338	2.5157	2.4961	2.4961		3.0144	1.5509	2.8384	2.1809	3.4857	3.4658	2.7849	2.7563	3.4995	1.1135	1.1491	3.4783	4.0532	2.1333	2.3355	3.8796	3.2479
C6	2.5157	1.5338	1.5509	2.8384	3.0144		2.4961	2.4961	3.4857	2.1809	2.1333	2.3355	3.8796	3.2479	3.4783	4.0532	1.1135	1.1491	3.4658	2.7849	2.7563	3.4995
C7	2.5157	1.5338	2.8384	3.0144	1.5509	2.4961		2.4961	3.4857	2.1809	3.8796	3.2479	3.4783	4.0532	2.1333	2.3355	2.7563	3.4995	1.1135	1.1491	3.4658	2.7849
C8	2.5157	1.5338	3.0144	1.5509	2.8384	2.4961	2.4961		3.4857	2.1809	3.4783	4.0532	2.1333	2.3355	3.8796	3.2479	3.4658	2.7849	2.7563	3.4995	1.1135	1.1491
H9	1.1119	3.6989	2.1809	2.1809	2.1809	3.4857	3.4857	3.4857		4.8107	2.4931	2.5063	2.4931	2.5063	2.4931	2.5063	4.1878	4.2277	4.1878	4.2277	4.1878	4.2277
H10	3.6989	1.1119	3.4857	3.4857	3.4857	2.1809	2.1809	2.1809	4.8107		4.1878	4.2277	4.1878	4.2277	4.1878	4.2277	2.4931	2.5063	2.4931	2.5063	2.4931	2.5063
H11	2.1725	3.2876	1.1135	2.7563	3.4658	2.1333	3.8796	3.4783	2.4931	4.1878		1.7842	3.7575	2.5627	3.7575	4.3463	2.7799	2.4026	4.8774	4.3296	3.6519	4.5973
H12	2.2018	3.3289	1.1491	3.4995	2.7849	2.3355	3.2479	4.0532	2.5063	4.2277	1.7842		4.3463	3.8106	2.5627	3.8106	2.4026	3.1848	4.3296	3.3416	4.5973	5.0148
H13	2.1725	3.2876	3.4658	1.1135	2.7563	3.8796	3.4783	2.1333	2.4931	4.1878	3.7575	4.3463		1.7842	3.7575	2.5627	4.8774	4.3296	3.6519	4.5973	2.7799	2.4026
H14	2.2018	3.3289	2.7849	1.1491	3.4995	3.2479	4.0532	2.3355	2.5063	4.2277	2.5627	3.8106	1.7842		4.3463	3.8106	4.3296	3.3416	4.5973	5.0148	2.4026	3.1848
H15	2.1725	3.2876	2.7563	3.4658	1.1135	3.4783	2.1333	3.8796	2.4931	4.1878	3.7575	2.5627	3.7575	4.3463		1.7842	3.6519	4.5973	2.7799	2.4026	4.8774	4.3296
H16	2.2018	3.3289	3.4995	2.7849	1.1491	4.0532	2.3355	3.2479	2.5063	4.2277	4.3463	3.8106	2.5627	3.8106	1.7842		4.5973	5.0148	2.4026	3.1848	4.3296	3.3416
H17	3.2876	2.1725	2.1333	3.8796	3.4783	1.1135	2.7563	3.4658	4.1878	2.4931	2.7799	2.4026	4.8774	4.3296	3.6519	4.5973		1.7842	3.7575	2.5627	3.7575	4.3463
H18	3.3289	2.2018	2.3355	3.2479	4.0532	1.1491	3.4995	2.7849	4.2277	2.5063	2.4026	3.1848	4.3296	3.3416	4.5973	5.0148	1.7842		4.3463	3.8106	2.5627	3.8106
H19	3.2876	2.1725	3.8796	3.4783	2.1333	3.4658	1.1135	2.7563	4.1878	2.4931	4.8774	4.3296	3.6519	4.5973	2.7799	2.4026	3.7575	4.3463		1.7842	3.7575	2.5627
H20	3.3289	2.2018	3.2479	4.0532	2.3355	2.7849	1.1491	3.4995	4.2277	2.5063	4.3296	3.3416	4.5973	5.0148	2.4026	3.1848	2.5627	3.8106	1.7842		4.3463	3.8106
H21	3.2876	2.1725	3.4783	2.1333	3.8796	2.7563	3.4658	1.1135	4.1878	2.4931	3.6519	4.5973	2.7799	2.4026	4.8774	4.3296	3.7575	2.5627	3.7575	4.3463		1.7842
H22	3.3289	2.2018	4.0532	2.3355	3.2479	3.4995	2.7849	1.1491	4.2277	2.5063	4.5973	5.0148	2.4026	3.1848	4.3296	3.3416	4.3463	3.8106	2.5627	3.8106	1.7842

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	109.283	C1	C3	H11	109.270
C1	C3	H12	109.471	C1	C4	C8	109.283
C1	C4	H13	109.270	C1	C4	H14	109.471
C1	C5	C7	109.283	C1	C5	H15	109.270
C1	C5	H17	70.037	C2	C6	C3	109.283
C2	C6	H17	109.270	C2	C6	H18	109.471
C2	C7	C5	109.283	C2	C7	H19	109.270
C2	C7	H20	109.471	C2	C8	C4	109.283
C2	C8	H21	109.270	C2	C8	H22	109.471
C3	C1	C4	108.921	C3	C1	C5	108.921
C3	C1	H9	110.016	C3	C6	H17	105.207
C3	C6	H18	119.020	C4	C1	C5	108.921
C4	C1	H9	110.016	C4	C8	H21	105.207
C4	C8	H22	119.020	C5	C1	H9	110.016
C5	C7	H19	105.207	C5	C7	H20	119.020
C6	C2	C7	108.921	C6	C2	C8	108.921
C6	C2	H10	110.016	C6	C3	H11	105.207
C6	C3	H12	119.020	C7	C2	C8	108.921
C7	C2	H10	110.016	C7	C5	H15	105.207
C7	C5	H16	119.020	C8	C2	H10	110.016
C8	C4	H13	105.207	C8	C4	H14	119.020
H11	C3	H12	104.089	H13	C4	H14	104.089
H15	C5	H16	104.089	H17	C6	H18	104.089
H19	C7	H20	104.089	H21	C8	H22	104.089

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.090
2	C	-0.090
3	C	0.059
4	C	0.059
5	C	0.059
6	C	0.059
7	C	0.059
8	C	0.059
9	H	-0.044
10	H	-0.044
11	H	-0.007
12	H	-0.007
13	H	-0.007
14	H	-0.007
15	H	-0.007
16	H	-0.007
17	H	-0.007
18	H	-0.007
19	H	-0.007
20	H	-0.007
21	H	-0.007
22	H	-0.007

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	-52.112	0.000	0.000
y	0.000	-52.112	0.000
z	0.000	0.000	-52.321

Traceless
	x	y	z
x	0.105	0.000	0.000
y	0.000	0.105	0.000
z	0.000	0.000	-0.209

Polar
3z²-r²	-0.419
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	12.184	0.000	0.000
y	0.000	12.184	0.000
z	0.000	0.000	12.198

<r²> (average value of r²) Å²

<r²>	234.966
(<r²>)^1/2	15.329

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

using model chemistry: B3LYP/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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