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 B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-313.200428
Energy at 298.15K	-313.217773
HF Energy	-313.200428
Nuclear repulsion energy	412.183262

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	2964	0.00
2	A₁	3068	2960	0.00
3	A₁	3042	2935	0.00
4	A₁	1495	1443	0.00
5	A₁	1355	1308	0.00
6	A₁	1249	1205	0.00
7	A₁	1049	1012	0.00
8	A₁	915	883	0.00
9	A₁	806	777	0.00
10	A₁	638	615	0.00
11	A₁	64	62	0.00
12	A₂	3091	2983	0.80
13	A₂	3061	2954	162.28
14	A₂	3031	2925	34.21
15	A₂	1466	1415	2.72
16	A₂	1363	1315	1.69
17	A₂	1128	1089	0.00
18	A₂	991	957	0.63
19	A₂	817	788	0.53
20	A₂	785	758	0.01
21	E	3097	2989	88.12
21	E	3097	2989	88.12
22	E	3073	2965	1.23
22	E	3073	2965	1.23
23	E	3047	2941	84.01
23	E	3047	2941	84.02
24	E	3034	2928	0.38
24	E	3034	2928	0.38
25	E	1473	1421	8.51
25	E	1473	1421	8.51
26	E	1449	1398	0.02
26	E	1449	1398	0.02
27	E	1372	1324	0.06
27	E	1372	1324	0.06
28	E	1353	1306	0.01
28	E	1353	1306	0.01
29	E	1320	1273	0.00
29	E	1320	1273	0.00
30	E	1300	1255	2.65
30	E	1300	1255	2.65
31	E	1249	1205	0.02
31	E	1249	1205	0.02
32	E	1157	1117	0.00
32	E	1157	1117	0.00
33	E	1114	1075	0.01
33	E	1114	1075	0.01
34	E	1088	1050	0.07
34	E	1088	1050	0.07
35	E	977	943	0.00
35	E	977	942	0.00
36	E	892	861	1.64
36	E	892	861	1.64
37	E	826	797	1.28
37	E	826	797	1.28
38	E	508	490	0.00
38	E	508	490	0.00
39	E	373	360	0.02
39	E	373	360	0.02
40	E	281	271	0.00
40	E	281	271	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45222.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 43639.6 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 B3PW91/cc-pVDZ

A	B	C
0.08135	0.07841	0.07841

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

Geometric Data calculated at B3PW91/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	-0.025	1.446	0.775
C4	1.265	-0.701	0.775
C5	-1.239	-0.745	0.775
C6	0.025	1.446	-0.775
C7	-1.265	-0.701	-0.775
C8	1.239	-0.745	-0.775
H9	0.000	0.000	2.395
H10	0.000	0.000	-2.395
H11	0.825	2.006	1.196
H12	-0.937	1.949	1.137
H13	1.325	-1.718	1.196
H14	2.157	-0.163	1.137
H15	-2.150	-0.288	1.196
H16	-1.219	-1.786	1.137
H17	-0.825	2.006	-1.196
H18	0.937	1.949	-1.137
H19	-1.325	-1.718	-1.196
H20	-2.157	-0.163	-1.137
H21	2.150	-0.288	-1.196
H22	1.219	-1.786	-1.137

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		2.5850	1.5356	1.5356	1.5356	2.5228	2.5228	2.5228	1.1026	3.6876	2.1716	2.1683	2.1716	2.1683	2.1716	2.1683	3.3013	3.2529	3.3013	3.2529	3.3013	3.2529
C2	2.5850		2.5228	2.5228	2.5228	1.5356	1.5356	1.5356	3.6876	1.1026	3.3013	3.2529	3.3013	3.2529	3.3013	3.2529	2.1716	2.1683	2.1716	2.1683	2.1716	2.1683
C3	1.5356	2.5228		2.5041	2.5041	1.5508	2.9230	2.9663	2.1714	3.4842	1.1025	1.1028	3.4653	2.7349	2.7746	3.4642	2.1996	2.1994	3.9471	3.2841	3.4095	3.9561
C4	1.5356	2.5228	2.5041		2.5041	2.9230	2.9663	1.5508	2.1714	3.4842	2.7746	3.4642	1.1025	1.1028	3.4653	2.7349	3.9471	3.2841	3.4095	3.9561	2.1996	2.1994
C5	1.5356	2.5228	2.5041	2.5041		2.9663	1.5508	2.9230	2.1714	3.4842	3.4653	2.7349	2.7746	3.4642	1.1025	1.1028	3.4095	3.9561	2.1996	2.1994	3.9471	3.2841
C6	2.5228	1.5356	1.5508	2.9230	2.9663		2.5041	2.5041	3.4842	2.1714	2.1996	2.1994	3.9471	3.2841	3.4095	3.9561	1.1025	1.1028	3.4653	2.7349	2.7746	3.4642
C7	2.5228	1.5356	2.9230	2.9663	1.5508	2.5041		2.5041	3.4842	2.1714	3.9471	3.2841	3.4095	3.9561	2.1996	2.1994	2.7746	3.4642	1.1025	1.1028	3.4653	2.7349
C8	2.5228	1.5356	2.9663	1.5508	2.9230	2.5041	2.5041		3.4842	2.1714	3.4095	3.9561	2.1996	2.1994	3.9471	3.2841	3.4653	2.7349	2.7746	3.4642	1.1025	1.1028
H9	1.1026	3.6876	2.1714	2.1714	2.1714	3.4842	3.4842	3.4842		4.7902	2.4789	2.5019	2.4789	2.5019	2.4789	2.5019	4.1954	4.1419	4.1954	4.1419	4.1954	4.1419
H10	3.6876	1.1026	3.4842	3.4842	3.4842	2.1714	2.1714	2.1714	4.7902		4.1954	4.1419	4.1954	4.1419	4.1954	4.1419	2.4789	2.5019	2.4789	2.5019	2.4789	2.5019
H11	2.1716	3.3013	1.1025	2.7746	3.4653	2.1996	3.9471	3.4095	2.4789	4.1954		1.7644	3.7577	2.5459	3.7577	4.3091	2.9060	2.3365	4.9208	4.3636	3.5695	4.4702
H12	2.1683	3.2529	1.1028	3.4642	2.7349	2.1994	3.2841	3.9561	2.5019	4.1419	1.7644		4.3091	3.7460	2.5459	3.7460	2.3365	2.9474	4.3636	3.3349	4.4702	4.8762
H13	2.1716	3.3013	3.4653	1.1025	2.7746	3.9471	3.4095	2.1996	2.4789	4.1954	3.7577	4.3091		1.7644	3.7577	2.5459	4.9208	4.3636	3.5695	4.4702	2.9060	2.3365
H14	2.1683	3.2529	2.7349	1.1028	3.4642	3.2841	3.9561	2.1994	2.5019	4.1419	2.5459	3.7460	1.7644		4.3091	3.7460	4.3636	3.3349	4.4702	4.8762	2.3365	2.9474
H15	2.1716	3.3013	2.7746	3.4653	1.1025	3.4095	2.1996	3.9471	2.4789	4.1954	3.7577	2.5459	3.7577	4.3091		1.7644	3.5695	4.4702	2.9060	2.3365	4.9208	4.3636
H16	2.1683	3.2529	3.4642	2.7349	1.1028	3.9561	2.1994	3.2841	2.5019	4.1419	4.3091	3.7460	2.5459	3.7460	1.7644		4.4702	4.8762	2.3365	2.9474	4.3636	3.3349
H17	3.3013	2.1716	2.1996	3.9471	3.4095	1.1025	2.7746	3.4653	4.1954	2.4789	2.9060	2.3365	4.9208	4.3636	3.5695	4.4702		1.7644	3.7577	2.5459	3.7577	4.3091
H18	3.2529	2.1683	2.1994	3.2841	3.9561	1.1028	3.4642	2.7349	4.1419	2.5019	2.3365	2.9474	4.3636	3.3349	4.4702	4.8762	1.7644		4.3091	3.7460	2.5459	3.7460
H19	3.3013	2.1716	3.9471	3.4095	2.1996	3.4653	1.1025	2.7746	4.1954	2.4789	4.9208	4.3636	3.5695	4.4702	2.9060	2.3365	3.7577	4.3091		1.7644	3.7577	2.5459
H20	3.2529	2.1683	3.2841	3.9561	2.1994	2.7349	1.1028	3.4642	4.1419	2.5019	4.3636	3.3349	4.4702	4.8762	2.3365	2.9474	2.5459	3.7460	1.7644		4.3091	3.7460
H21	3.3013	2.1716	3.4095	2.1996	3.9471	2.7746	3.4653	1.1025	4.1954	2.4789	3.5695	4.4702	2.9060	2.3365	4.9208	4.3636	3.7577	2.5459	3.7577	4.3091		1.7644
H22	3.2529	2.1683	3.9561	2.1994	3.2841	3.4642	2.7349	1.1028	4.1419	2.5019	4.4702	4.8762	2.3365	2.9474	4.3636	3.3349	4.3091	3.7460	2.5459	3.7460	1.7644

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	109.652	C1	C3	H11	109.720
C1	C3	H12	109.445	C1	C4	C8	109.652
C1	C4	H13	109.720	C1	C4	H14	109.445
C1	C5	C7	109.652	C1	C5	H15	109.720
C1	C5	H17	72.872	C2	C6	C3	109.652
C2	C6	H17	109.720	C2	C6	H18	109.445
C2	C7	C5	109.652	C2	C7	H19	109.720
C2	C7	H20	109.445	C2	C8	C4	109.652
C2	C8	H21	109.720	C2	C8	H22	109.445
C3	C1	C4	109.246	C3	C1	C5	109.246
C3	C1	H9	109.696	C3	C6	H17	110.863
C3	C6	H18	110.827	C4	C1	C5	109.246
C4	C1	H9	109.696	C4	C8	H21	110.863
C4	C8	H22	110.827	C5	C1	H9	109.696
C5	C7	H19	110.863	C5	C7	H20	110.827
C6	C2	C7	109.246	C6	C2	C8	109.246
C6	C2	H10	109.696	C6	C3	H11	110.863
C6	C3	H12	110.827	C7	C2	C8	109.246
C7	C2	H10	109.696	C7	C5	H15	110.863
C7	C5	H16	110.827	C8	C2	H10	109.696
C8	C4	H13	110.863	C8	C4	H14	110.827
H11	C3	H12	106.275	H13	C4	H14	106.275
H15	C5	H16	106.275	H17	C6	H18	106.275
H19	C7	H20	106.275	H21	C8	H22	106.275

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.155
2	C	-0.155
3	C	0.010
4	C	0.010
5	C	0.010
6	C	0.010
7	C	0.010
8	C	0.010
9	H	-0.008
10	H	-0.008
11	H	0.023
12	H	0.022
13	H	0.023
14	H	0.022
15	H	0.023
16	H	0.022
17	H	0.023
18	H	0.022
19	H	0.023
20	H	0.022
21	H	0.023
22	H	0.022

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	-51.463	0.000	0.000
y	0.000	-51.463	0.000
z	0.000	0.000	-51.658

Traceless
	x	y	z
x	0.098	0.000	0.000
y	0.000	0.098	0.000
z	0.000	0.000	-0.195

Polar
3z²-r²	-0.391
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	12.106	0.000	0.000
y	0.000	12.106	0.000
z	0.000	0.000	12.122

<r²> (average value of r²) Å²

<r²>	233.216
(<r²>)^1/2	15.271

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-313.200428
Energy at 298.15K	-313.217775
HF Energy	-313.200428
Nuclear repulsion energy	412.184230

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	2964	0.00
2	A₁	3068	2960	0.00
3	A₁	3042	2935	0.00
4	A₁	1495	1443	0.00
5	A₁	1355	1308	0.00
6	A₁	1249	1205	0.00
7	A₁	1049	1012	0.00
8	A₁	915	883	0.00
9	A₁	806	777	0.00
10	A₁	638	615	0.00
11	A₁	65	62	0.00
12	A₂	3091	2983	0.89
13	A₂	3061	2954	161.87
14	A₂	3031	2925	34.49
15	A₂	1466	1415	2.72
16	A₂	1363	1315	1.68
17	A₂	1128	1089	0.00
18	A₂	991	957	0.63
19	A₂	817	788	0.53
20	A₂	785	758	0.01
21	E	3097	2988	88.07
21	E	3097	2988	88.07
22	E	3073	2965	1.37
22	E	3073	2965	1.37
23	E	3047	2941	83.89
23	E	3047	2941	83.88
24	E	3034	2927	0.41
24	E	3034	2927	0.41
25	E	1473	1421	8.51
25	E	1473	1421	8.51
26	E	1449	1398	0.02
26	E	1449	1398	0.02
27	E	1372	1324	0.06
27	E	1372	1324	0.06
28	E	1354	1306	0.01
28	E	1354	1306	0.01
29	E	1320	1273	0.00
29	E	1320	1273	0.00
30	E	1300	1255	2.65
30	E	1300	1255	2.65
31	E	1249	1205	0.02
31	E	1249	1205	0.02
32	E	1157	1117	0.00
32	E	1157	1117	0.00
33	E	1114	1075	0.01
33	E	1114	1075	0.01
34	E	1088	1050	0.07
34	E	1088	1050	0.07
35	E	977	943	0.00
35	E	977	943	0.00
36	E	892	860	1.64
36	E	892	860	1.64
37	E	826	797	1.28
37	E	826	797	1.28
38	E	508	490	0.00
38	E	508	490	0.00
39	E	373	360	0.02
39	E	373	360	0.02
40	E	281	272	0.00
40	E	281	272	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45223.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 43640.3 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 B3PW91/cc-pVDZ

A	B	C
0.08135	0.07841	0.07841

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.291
C2	0.000	0.000	-1.291
C3	-0.104	1.435	0.767
C4	1.294	-0.627	0.767
C5	-1.190	-0.807	0.767
C6	0.104	1.435	-0.767
C7	-1.294	-0.627	-0.767
C8	1.190	-0.807	-0.767
H9	0.000	0.000	2.402
H10	0.000	0.000	-2.402
H11	0.739	2.036	1.175
H12	-1.041	1.935	1.203
H13	1.394	-1.658	1.175
H14	2.196	-0.066	1.203
H15	-2.133	-0.378	1.175
H16	-1.155	-1.869	1.203
H17	-0.739	2.036	-1.175
H18	1.041	1.935	-1.203
H19	-1.394	-1.658	-1.175
H20	-2.196	-0.066	-1.203
H21	2.133	-0.378	-1.175
H22	1.155	-1.869	-1.203

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		2.5813	1.5307	1.5307	1.5307	2.5102	2.5102	2.5102	1.1116	3.6929	2.1694	2.1987	2.1694	2.1987	2.1694	2.1987	3.2820	3.3230	3.2820	3.3230	3.2820	3.3230
C2	2.5813		2.5102	2.5102	2.5102	1.5307	1.5307	1.5307	3.6929	1.1116	3.2820	3.3230	3.2820	3.3230	3.2820	3.3230	2.1694	2.1987	2.1694	2.1987	2.1694	2.1987
C3	1.5307	2.5102		2.4911	2.4911	1.5475	2.8319	3.0086	2.1779	3.4801	1.1133	1.1482	3.4605	2.7802	2.7512	3.4939	2.1298	2.3322	3.8729	3.2412	3.4726	4.0466
C4	1.5307	2.5102	2.4911		2.4911	2.8319	3.0086	1.5475	2.1779	3.4801	2.7512	3.4939	1.1133	1.1482	3.4605	2.7802	3.8729	3.2412	3.4726	4.0466	2.1298	2.3322
C5	1.5307	2.5102	2.4911	2.4911		3.0086	1.5475	2.8319	2.1779	3.4801	3.4605	2.7802	2.7512	3.4939	1.1133	1.1482	3.4726	4.0466	2.1298	2.3322	3.8729	3.2412
C6	2.5102	1.5307	1.5475	2.8319	3.0086		2.4911	2.4911	3.4801	2.1779	2.1298	2.3322	3.8729	3.2412	3.4726	4.0466	1.1133	1.1482	3.4605	2.7802	2.7512	3.4939
C7	2.5102	1.5307	2.8319	3.0086	1.5475	2.4911		2.4911	3.4801	2.1779	3.8729	3.2412	3.4726	4.0466	2.1298	2.3322	2.7512	3.4939	1.1133	1.1482	3.4605	2.7802
C8	2.5102	1.5307	3.0086	1.5475	2.8319	2.4911	2.4911		3.4801	2.1779	3.4726	4.0466	2.1298	2.3322	3.8729	3.2412	3.4605	2.7802	2.7512	3.4939	1.1133	1.1482
H9	1.1116	3.6929	2.1779	2.1779	2.1779	3.4801	3.4801	3.4801		4.8044	2.4898	2.5031	2.4898	2.5031	2.4898	2.5031	4.1820	4.2215	4.1820	4.2215	4.1820	4.2215
H10	3.6929	1.1116	3.4801	3.4801	3.4801	2.1779	2.1779	2.1779	4.8044		4.1820	4.2215	4.1820	4.2215	4.1820	4.2215	2.4898	2.5031	2.4898	2.5031	2.4898	2.5031
H11	2.1694	3.2820	1.1133	2.7512	3.4605	2.1298	3.8729	3.4726	2.4898	4.1820		1.7835	3.7521	2.5575	3.7521	4.3403	2.7763	2.3987	4.8705	4.3227	3.6459	4.5908
H12	2.1987	3.3230	1.1482	3.4939	2.7802	2.3322	3.2412	4.0466	2.5031	4.2215	1.7835		4.3403	3.8052	2.5575	3.8052	2.3987	3.1812	4.3227	3.3345	4.5908	5.0073
H13	2.1694	3.2820	3.4605	1.1133	2.7512	3.8729	3.4726	2.1298	2.4898	4.1820	3.7521	4.3403		1.7835	3.7521	2.5575	4.8705	4.3227	3.6459	4.5908	2.7763	2.3987
H14	2.1987	3.3230	2.7802	1.1482	3.4939	3.2412	4.0466	2.3322	2.5031	4.2215	2.5575	3.8052	1.7835		4.3403	3.8052	4.3227	3.3345	4.5908	5.0073	2.3987	3.1812
H15	2.1694	3.2820	2.7512	3.4605	1.1133	3.4726	2.1298	3.8729	2.4898	4.1820	3.7521	2.5575	3.7521	4.3403		1.7835	3.6459	4.5908	2.7763	2.3987	4.8705	4.3227
H16	2.1987	3.3230	3.4939	2.7802	1.1482	4.0466	2.3322	3.2412	2.5031	4.2215	4.3403	3.8052	2.5575	3.8052	1.7835		4.5908	5.0073	2.3987	3.1812	4.3227	3.3345
H17	3.2820	2.1694	2.1298	3.8729	3.4726	1.1133	2.7512	3.4605	4.1820	2.4898	2.7763	2.3987	4.8705	4.3227	3.6459	4.5908		1.7835	3.7521	2.5575	3.7521	4.3403
H18	3.3230	2.1987	2.3322	3.2412	4.0466	1.1482	3.4939	2.7802	4.2215	2.5031	2.3987	3.1812	4.3227	3.3345	4.5908	5.0073	1.7835		4.3403	3.8052	2.5575	3.8052
H19	3.2820	2.1694	3.8729	3.4726	2.1298	3.4605	1.1133	2.7512	4.1820	2.4898	4.8705	4.3227	3.6459	4.5908	2.7763	2.3987	3.7521	4.3403		1.7835	3.7521	2.5575
H20	3.3230	2.1987	3.2412	4.0466	2.3322	2.7802	1.1482	3.4939	4.2215	2.5031	4.3227	3.3345	4.5908	5.0073	2.3987	3.1812	2.5575	3.8052	1.7835		4.3403	3.8052
H21	3.2820	2.1694	3.4726	2.1298	3.8729	2.7512	3.4605	1.1133	4.1820	2.4898	3.6459	4.5908	2.7763	2.3987	4.8705	4.3227	3.7521	2.5575	3.7521	4.3403		1.7835
H22	3.3230	2.1987	4.0466	2.3322	3.2412	3.4939	2.7802	1.1482	4.2215	2.5031	4.5908	5.0073	2.3987	3.1812	4.3227	3.3345	4.3403	3.8052	2.5575	3.8052	1.7835

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	109.272	C1	C3	H11	109.246
C1	C3	H12	109.487	C1	C4	C8	109.272
C1	C4	H13	109.246	C1	C4	H14	109.487
C1	C5	C7	109.272	C1	C5	H15	109.246
C1	C5	H17	70.034	C2	C6	C3	109.272
C2	C6	H17	109.246	C2	C6	H18	109.487
C2	C7	C5	109.272	C2	C7	H19	109.246
C2	C7	H20	109.487	C2	C8	C4	109.272
C2	C8	H21	109.246	C2	C8	H22	109.487
C3	C1	C4	108.922	C3	C1	C5	108.922
C3	C1	H9	110.015	C3	C6	H17	105.170
C3	C6	H18	119.058	C4	C1	C5	108.922
C4	C1	H9	110.015	C4	C8	H21	105.170
C4	C8	H22	119.058	C5	C1	H9	110.015
C5	C7	H19	105.170	C5	C7	H20	119.058
C6	C2	C7	108.922	C6	C2	C8	108.922
C6	C2	H10	110.015	C6	C3	H11	105.170
C6	C3	H12	119.058	C7	C2	C8	108.922
C7	C2	H10	110.015	C7	C5	H15	105.170
C7	C5	H16	119.058	C8	C2	H10	110.015
C8	C4	H13	105.170	C8	C4	H14	119.058
H11	C3	H12	104.100	H13	C4	H14	104.100
H15	C5	H16	104.100	H17	C6	H18	104.100
H19	C7	H20	104.100	H21	C8	H22	104.100

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.155
2	C	-0.155
3	C	0.010
4	C	0.010
5	C	0.010
6	C	0.010
7	C	0.010
8	C	0.010
9	H	-0.008
10	H	-0.008
11	H	0.023
12	H	0.022
13	H	0.023
14	H	0.022
15	H	0.023
16	H	0.022
17	H	0.023
18	H	0.022
19	H	0.023
20	H	0.022
21	H	0.023
22	H	0.022

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	-51.462	0.000	0.000
y	0.000	-51.462	0.000
z	0.000	0.000	-51.659

Traceless
	x	y	z
x	0.098	0.000	0.000
y	0.000	0.098	0.000
z	0.000	0.000	-0.196

Polar
3z²-r²	-0.393
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	12.106	0.000	0.000
y	0.000	12.106	0.000
z	0.000	0.000	12.123

<r²> (average value of r²) Å²

<r²>	233.214
(<r²>)^1/2	15.271

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

using model chemistry: B3PW91/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: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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