CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'

Energy calculated at TPSSh/6-311G*

	hartrees
Energy at 0K	-313.378477
Energy at 298.15K	-313.395751
HF Energy	-313.378477
Nuclear repulsion energy	411.899629

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 TPSSh/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3053	2941	0.00
2	A₁	3042	2930	0.00
3	A₁	3024	2912	0.00
4	A₁	1549	1492	0.00
5	A₁	1365	1314	0.00
6	A₁	1276	1229	0.00
7	A₁	1034	996	0.00
8	A₁	926	892	0.00
9	A₁	789	760	0.00
10	A₁	624	601	0.00
11	A₁	80	77	0.00
12	A₂	3067	2954	6.42
13	A₂	3042	2930	220.71
14	A₂	3013	2902	32.57
15	A₂	1522	1466	2.33
16	A₂	1381	1331	0.54
17	A₂	1142	1100	0.00
18	A₂	990	954	1.44
19	A₂	803	774	0.56
20	A₂	788	759	0.22
21	E	3074	2961	131.64
21	E	3074	2961	131.60
22	E	3047	2935	11.33
22	E	3047	2935	11.33
23	E	3030	2919	104.25
23	E	3030	2919	104.25
24	E	3016	2905	1.74
24	E	3016	2905	1.73
25	E	1526	1470	7.32
25	E	1526	1470	7.32
26	E	1507	1452	0.01
26	E	1507	1452	0.01
27	E	1392	1341	0.01
27	E	1392	1341	0.01
28	E	1359	1309	0.03
28	E	1359	1309	0.03
29	E	1343	1293	0.02
29	E	1343	1293	0.02
30	E	1306	1258	3.06
30	E	1306	1258	3.06
31	E	1266	1220	0.11
31	E	1266	1220	0.11
32	E	1158	1116	0.07
32	E	1158	1116	0.07
33	E	1120	1079	0.05
33	E	1120	1079	0.05
34	E	1070	1031	0.03
34	E	1070	1031	0.03
35	E	968	932	0.00
35	E	968	932	0.00
36	E	878	845	1.62
36	E	878	845	1.62
37	E	830	799	0.76
37	E	830	799	0.76
38	E	494	476	0.01
38	E	494	476	0.01
39	E	362	349	0.09
39	E	362	349	0.08
40	E	273	263	0.00
40	E	273	263	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45273.5 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 43607.5 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 TPSSh/6-311G*

A	B	C
0.08113	0.07821	0.07821

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

Geometric Data calculated at TPSSh/6-311G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.297
C2	0.000	0.000	-1.297
C3	-0.051	1.448	0.776
C4	1.280	-0.680	0.776
C5	-1.228	-0.768	0.776
C6	0.051	1.448	-0.776
C7	-1.280	-0.680	-0.776
C8	1.228	-0.768	-0.776
H9	0.000	0.000	2.393
H10	0.000	0.000	-2.393
H11	0.764	2.031	1.219
H12	-0.985	1.920	1.103
H13	1.377	-1.677	1.219
H14	2.155	-0.107	1.103
H15	-2.141	-0.354	1.219
H16	-1.170	-1.813	1.103
H17	-0.764	2.031	-1.219
H18	0.985	1.920	-1.103
H19	-1.377	-1.677	-1.219
H20	-2.155	-0.107	-1.103
H21	2.141	-0.354	-1.219
H22	1.170	-1.813	-1.103

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		2.5943	1.5397	1.5397	1.5397	2.5295	2.5295	2.5295	1.0958	3.6901	2.1715	2.1662	2.1715	2.1662	2.1715	2.1662	3.3225	3.2273	3.3225	3.2273	3.3225	3.2273
C2	2.5943		2.5295	2.5295	2.5295	1.5397	1.5397	1.5397	3.6901	1.0958	3.3225	3.2273	3.3225	3.2273	3.3225	3.2273	2.1715	2.1662	2.1715	2.1662	2.1715	2.1662
C3	1.5397	2.5295		2.5096	2.5096	1.5560	2.9064	2.9933	2.1709	3.4848	1.0954	1.0959	3.4644	2.7185	2.7949	3.4627	2.1973	2.1971	3.9376	3.2210	3.4689	3.9566
C4	1.5397	2.5295	2.5096		2.5096	2.9064	2.9933	1.5560	2.1709	3.4848	2.7949	3.4627	1.0954	1.0959	3.4644	2.7185	3.9376	3.2210	3.4689	3.9566	2.1973	2.1971
C5	1.5397	2.5295	2.5096	2.5096		2.9933	1.5560	2.9064	2.1709	3.4848	3.4644	2.7185	2.7949	3.4627	1.0954	1.0959	3.4689	3.9566	2.1973	2.1971	3.9376	3.2210
C6	2.5295	1.5397	1.5560	2.9064	2.9933		2.5096	2.5096	3.4848	2.1709	2.1973	2.1971	3.9376	3.2210	3.4689	3.9566	1.0954	1.0959	3.4644	2.7185	2.7949	3.4627
C7	2.5295	1.5397	2.9064	2.9933	1.5560	2.5096		2.5096	3.4848	2.1709	3.9376	3.2210	3.4689	3.9566	2.1973	2.1971	2.7949	3.4627	1.0954	1.0959	3.4644	2.7185
C8	2.5295	1.5397	2.9933	1.5560	2.9064	2.5096	2.5096		3.4848	2.1709	3.4689	3.9566	2.1973	2.1971	3.9376	3.2210	3.4644	2.7185	2.7949	3.4627	1.0954	1.0959
H9	1.0958	3.6901	2.1709	2.1709	2.1709	3.4848	3.4848	3.4848		4.7860	2.4675	2.5137	2.4675	2.5137	2.4675	2.5137	4.2135	4.1081	4.2135	4.1081	4.2135	4.1081
H10	3.6901	1.0958	3.4848	3.4848	3.4848	2.1709	2.1709	2.1709	4.7860		4.2135	4.1081	4.2135	4.1081	4.2135	4.1081	2.4675	2.5137	2.4675	2.5137	2.4675	2.5137
H11	2.1715	3.3225	1.0954	2.7949	3.4644	2.1973	3.9376	3.4689	2.4675	4.2135		1.7560	3.7587	2.5534	3.7587	4.3045	2.8764	2.3349	4.9271	4.2988	3.6780	4.5090
H12	2.1662	3.2273	1.0959	3.4627	2.7185	2.1971	3.2210	3.9566	2.5137	4.1081	1.7560		4.3045	3.7368	2.5534	3.7368	2.3349	2.9575	4.2988	3.2158	4.5090	4.8414
H13	2.1715	3.3225	3.4644	1.0954	2.7949	3.9376	3.4689	2.1973	2.4675	4.2135	3.7587	4.3045		1.7560	3.7587	2.5534	4.9271	4.2988	3.6780	4.5090	2.8764	2.3349
H14	2.1662	3.2273	2.7185	1.0959	3.4627	3.2210	3.9566	2.1971	2.5137	4.1081	2.5534	3.7368	1.7560		4.3045	3.7368	4.2988	3.2158	4.5090	4.8414	2.3349	2.9575
H15	2.1715	3.3225	2.7949	3.4644	1.0954	3.4689	2.1973	3.9376	2.4675	4.2135	3.7587	2.5534	3.7587	4.3045		1.7560	3.6780	4.5090	2.8764	2.3349	4.9271	4.2988
H16	2.1662	3.2273	3.4627	2.7185	1.0959	3.9566	2.1971	3.2210	2.5137	4.1081	4.3045	3.7368	2.5534	3.7368	1.7560		4.5090	4.8414	2.3349	2.9575	4.2988	3.2158
H17	3.3225	2.1715	2.1973	3.9376	3.4689	1.0954	2.7949	3.4644	4.2135	2.4675	2.8764	2.3349	4.9271	4.2988	3.6780	4.5090		1.7560	3.7587	2.5534	3.7587	4.3045
H18	3.2273	2.1662	2.1971	3.2210	3.9566	1.0959	3.4627	2.7185	4.1081	2.5137	2.3349	2.9575	4.2988	3.2158	4.5090	4.8414	1.7560		4.3045	3.7368	2.5534	3.7368
H19	3.3225	2.1715	3.9376	3.4689	2.1973	3.4644	1.0954	2.7949	4.2135	2.4675	4.9271	4.2988	3.6780	4.5090	2.8764	2.3349	3.7587	4.3045		1.7560	3.7587	2.5534
H20	3.2273	2.1662	3.2210	3.9566	2.1971	2.7185	1.0959	3.4627	4.1081	2.5137	4.2988	3.2158	4.5090	4.8414	2.3349	2.9575	2.5534	3.7368	1.7560		4.3045	3.7368
H21	3.3225	2.1715	3.4689	2.1973	3.9376	2.7949	3.4644	1.0954	4.2135	2.4675	3.6780	4.5090	2.8764	2.3349	4.9271	4.2988	3.7587	2.5534	3.7587	4.3045		1.7560
H22	3.2273	2.1662	3.9566	2.1971	3.2210	3.4627	2.7185	1.0959	4.1081	2.5137	4.5090	4.8414	2.3349	2.9575	4.2988	3.2158	4.3045	3.7368	2.5534	3.7368	1.7560

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	109.596	C1	C3	H11	109.844
C1	C3	H12	109.393	C1	C4	C8	109.596
C1	C4	H13	109.844	C1	C4	H14	109.393
C1	C5	C7	109.596	C1	C5	H15	109.844
C1	C5	H17	71.638	C2	C6	C3	109.596
C2	C6	H17	109.844	C2	C6	H18	109.393
C2	C7	C5	109.596	C2	C7	H19	109.844
C2	C7	H20	109.393	C2	C8	C4	109.596
C2	C8	H21	109.844	C2	C8	H22	109.393
C3	C1	C4	109.168	C3	C1	C5	109.168
C3	C1	H9	109.773	C3	C6	H17	110.741
C3	C6	H18	110.697	C4	C1	C5	109.168
C4	C1	H9	109.773	C4	C8	H21	110.741
C4	C8	H22	110.697	C5	C1	H9	109.773
C5	C7	H19	110.741	C5	C7	H20	110.697
C6	C2	C7	109.168	C6	C2	C8	109.168
C6	C2	H10	109.773	C6	C3	H11	110.741
C6	C3	H12	110.697	C7	C2	C8	109.168
C7	C2	H10	109.773	C7	C5	H15	110.741
C7	C5	H16	110.697	C8	C2	H10	109.773
C8	C4	H13	110.741	C8	C4	H14	110.697
H11	C3	H12	106.520	H13	C4	H14	106.520
H15	C5	H16	106.520	H17	C6	H18	106.520
H19	C7	H20	106.520	H21	C8	H22	106.520

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.245
2	C	-0.245
3	C	-0.386
4	C	-0.386
5	C	-0.386
6	C	-0.386
7	C	-0.386
8	C	-0.386
9	H	0.185
10	H	0.185
11	H	0.204
12	H	0.202
13	H	0.204
14	H	0.202
15	H	0.204
16	H	0.202
17	H	0.204
18	H	0.202
19	H	0.204
20	H	0.202
21	H	0.204
22	H	0.202

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.290	0.000	0.000
y	0.000	12.290	0.000
z	0.000	0.000	12.313

<r²> (average value of r²) Å²

<r²>	233.746
(<r²>)^1/2	15.289

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

using model chemistry: TPSSh/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C8H14 (Bicyclo[2.2.2]octane)

using model chemistry: TPSSh/6-311G*

States and conformations

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