CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-312.845558
Energy at 298.15K	-312.862566
HF Energy	-312.845558
Nuclear repulsion energy	410.182851

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3002	2952	0.00
2	A₁	2998	2949	0.00
3	A₁	2974	2925	0.00
4	A₁	1501	1476	0.00
5	A₁	1330	1308	0.00
6	A₁	1234	1214	0.00
7	A₁	1025	1008	0.00
8	A₁	901	886	0.00
9	A₁	786	773	0.00
10	A₁	623	613	0.00
11	A₁	33	32	0.00
12	A₂	3022	2972	0.42
13	A₂	2991	2941	171.57
14	A₂	2966	2917	26.82
15	A₂	1474	1450	1.39
16	A₂	1343	1321	2.17
17	A₂	1114	1096	0.00
18	A₂	967	951	0.78
19	A₂	792	779	0.37
20	A₂	779	766	0.01
21	E	3028	2978	91.88
21	E	3028	2978	91.88
22	E	3004	2954	0.72
22	E	3004	2954	0.72
23	E	2980	2931	84.02
23	E	2980	2931	84.02
24	E	2969	2920	0.15
24	E	2969	2920	0.15
25	E	1479	1454	6.95
25	E	1479	1454	6.95
26	E	1459	1435	0.00
26	E	1459	1435	0.00
27	E	1356	1333	0.38
27	E	1356	1333	0.38
28	E	1325	1303	0.01
28	E	1325	1303	0.01
29	E	1302	1280	0.00
29	E	1302	1280	0.00
30	E	1273	1252	2.90
30	E	1273	1252	2.90
31	E	1230	1209	0.01
31	E	1230	1209	0.01
32	E	1139	1120	0.04
32	E	1139	1120	0.04
33	E	1091	1073	0.01
33	E	1091	1073	0.01
34	E	1056	1038	0.05
34	E	1056	1038	0.05
35	E	953	937	0.00
35	E	953	937	0.00
36	E	869	855	1.39
36	E	869	855	1.39
37	E	814	800	1.21
37	E	814	800	1.21
38	E	491	483	0.00
38	E	491	483	0.00
39	E	362	356	0.04
39	E	362	356	0.04
40	E	265	261	0.00
40	E	265	261	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44369.3 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 43637.2 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 PBEPBEultrafine/6-31G*

A	B	C
0.08057	0.07759	0.07759

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.300
C2	0.000	0.000	-1.300
C3	-0.018	1.453	0.780
C4	1.267	-0.711	0.780
C5	-1.249	-0.742	0.780
C6	0.018	1.453	-0.780
C7	-1.267	-0.711	-0.780
C8	1.249	-0.742	-0.780
H9	0.000	0.000	2.406
H10	0.000	0.000	-2.406
H11	0.846	2.006	1.192
H12	-0.924	1.966	1.152
H13	1.314	-1.736	1.192
H14	2.165	-0.183	1.152
H15	-2.160	-0.270	1.192
H16	-1.241	-1.783	1.152
H17	-0.846	2.006	-1.192
H18	0.924	1.966	-1.152
H19	-1.314	-1.736	-1.192
H20	-2.165	-0.183	-1.152
H21	2.160	-0.270	-1.192
H22	1.241	-1.783	-1.152

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		2.6008	1.5436	1.5436	1.5436	2.5374	2.5374	2.5374	1.1057	3.7065	2.1794	2.1775	2.1794	2.1775	2.1794	2.1775	3.3094	3.2760	3.3094	3.2760	3.3094	3.2760
C2	2.6008		2.5374	2.5374	2.5374	1.5436	1.5436	1.5436	3.7065	1.1057	3.3094	3.2760	3.3094	3.2760	3.3094	3.2760	2.1794	2.1775	2.1794	2.1775	2.1794	2.1775
C3	1.5436	2.5374		2.5169	2.5169	1.5600	2.9456	2.9760	2.1810	3.5016	1.1054	1.1056	3.4800	2.7529	2.7799	3.4795	2.2092	2.2092	3.9668	3.3190	3.4061	3.9734
C4	1.5436	2.5374	2.5169		2.5169	2.9456	2.9760	1.5600	2.1810	3.5016	2.7799	3.4795	1.1054	1.1056	3.4800	2.7529	3.9668	3.3190	3.4061	3.9734	2.2092	2.2092
C5	1.5436	2.5374	2.5169	2.5169		2.9760	1.5600	2.9456	2.1810	3.5016	3.4800	2.7529	2.7799	3.4795	1.1054	1.1056	3.4061	3.9734	2.2092	2.2092	3.9668	3.3190
C6	2.5374	1.5436	1.5600	2.9456	2.9760		2.5169	2.5169	3.5016	2.1810	2.2092	2.2092	3.9668	3.3190	3.4061	3.9734	1.1054	1.1056	3.4800	2.7529	2.7799	3.4795
C7	2.5374	1.5436	2.9456	2.9760	1.5600	2.5169		2.5169	3.5016	2.1810	3.9668	3.3190	3.4061	3.9734	2.2092	2.2092	2.7799	3.4795	1.1054	1.1056	3.4800	2.7529
C8	2.5374	1.5436	2.9760	1.5600	2.9456	2.5169	2.5169		3.5016	2.1810	3.4061	3.9734	2.2092	2.2092	3.9668	3.3190	3.4800	2.7529	2.7799	3.4795	1.1054	1.1056
H9	1.1057	3.7065	2.1810	2.1810	2.1810	3.5016	3.5016	3.5016		4.8122	2.4923	2.5085	2.4923	2.5085	2.4923	2.5085	4.2056	4.1686	4.2056	4.1686	4.2056	4.1686
H10	3.7065	1.1057	3.5016	3.5016	3.5016	2.1810	2.1810	2.1810	4.8122		4.2056	4.1686	4.2056	4.1686	4.2056	4.1686	2.4923	2.5085	2.4923	2.5085	2.4923	2.5085
H11	2.1794	3.3094	1.1054	2.7799	3.4800	2.2092	3.9668	3.4061	2.4923	4.2056		1.7708	3.7703	2.5555	3.7703	4.3257	2.9241	2.3457	4.9344	4.3988	3.5485	4.4727
H12	2.1775	3.2760	1.1056	3.4795	2.7529	2.2092	3.3190	3.9734	2.5085	4.1686	1.7708		4.3256	3.7627	2.5555	3.7627	2.3457	2.9529	4.3988	3.3859	4.4727	4.9039
H13	2.1794	3.3094	3.4800	1.1054	2.7799	3.9668	3.4061	2.2092	2.4923	4.2056	3.7703	4.3256		1.7708	3.7703	2.5555	4.9344	4.3988	3.5485	4.4727	2.9241	2.3457
H14	2.1775	3.2760	2.7529	1.1056	3.4795	3.3190	3.9734	2.2092	2.5085	4.1686	2.5555	3.7627	1.7708		4.3256	3.7627	4.3988	3.3859	4.4727	4.9039	2.3457	2.9529
H15	2.1794	3.3094	2.7799	3.4800	1.1054	3.4061	2.2092	3.9668	2.4923	4.2056	3.7703	2.5555	3.7703	4.3256		1.7708	3.5485	4.4727	2.9241	2.3457	4.9344	4.3988
H16	2.1775	3.2760	3.4795	2.7529	1.1056	3.9734	2.2092	3.3190	2.5085	4.1686	4.3257	3.7627	2.5555	3.7627	1.7708		4.4727	4.9039	2.3457	2.9529	4.3988	3.3859
H17	3.3094	2.1794	2.2092	3.9668	3.4061	1.1054	2.7799	3.4800	4.2056	2.4923	2.9241	2.3457	4.9344	4.3988	3.5485	4.4727		1.7708	3.7703	2.5555	3.7703	4.3257
H18	3.2760	2.1775	2.2092	3.3190	3.9734	1.1056	3.4795	2.7529	4.1686	2.5085	2.3457	2.9529	4.3988	3.3859	4.4727	4.9039	1.7708		4.3256	3.7627	2.5555	3.7627
H19	3.3094	2.1794	3.9668	3.4061	2.2092	3.4800	1.1054	2.7799	4.2056	2.4923	4.9344	4.3988	3.5485	4.4727	2.9241	2.3457	3.7703	4.3256		1.7708	3.7703	2.5555
H20	3.2760	2.1775	3.3190	3.9734	2.2092	2.7529	1.1056	3.4795	4.1686	2.5085	4.3988	3.3859	4.4727	4.9039	2.3457	2.9529	2.5555	3.7627	1.7708		4.3256	3.7627
H21	3.3094	2.1794	3.4061	2.2092	3.9668	2.7799	3.4800	1.1054	4.2056	2.4923	3.5485	4.4727	2.9241	2.3457	4.9344	4.3988	3.7703	2.5555	3.7703	4.3256		1.7708
H22	3.2760	2.1775	3.9734	2.2092	3.3190	3.4795	2.7529	1.1056	4.1686	2.5085	4.4727	4.9039	2.3457	2.9529	4.3988	3.3859	4.3257	3.7627	2.5555	3.7627	1.7708

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	109.689	C1	C3	H11	109.610
C1	C3	H12	109.446	C1	C4	C8	109.689
C1	C4	H13	109.610	C1	C4	H14	109.446
C1	C5	C7	109.689	C1	C5	H15	109.610
C1	C5	H17	73.241	C2	C6	C3	109.689
C2	C6	H17	109.610	C2	C6	H18	109.446
C2	C7	C5	109.689	C2	C7	H19	109.610
C2	C7	H20	109.446	C2	C8	C4	109.689
C2	C8	H21	109.610	C2	C8	H22	109.446
C3	C1	C4	109.231	C3	C1	C5	109.231
C3	C1	H9	109.711	C3	C6	H17	110.807
C3	C6	H18	110.800	C4	C1	C5	109.231
C4	C1	H9	109.711	C4	C8	H21	110.807
C4	C8	H22	110.800	C5	C1	H9	109.711
C5	C7	H19	110.807	C5	C7	H20	110.800
C6	C2	C7	109.231	C6	C2	C8	109.231
C6	C2	H10	109.711	C6	C3	H11	110.807
C6	C3	H12	110.800	C7	C2	C8	109.231
C7	C2	H10	109.711	C7	C5	H15	110.807
C7	C5	H16	110.800	C8	C2	H10	109.711
C8	C4	H13	110.807	C8	C4	H14	110.800
H11	C3	H12	106.429	H13	C4	H14	106.429
H15	C5	H16	106.429	H17	C6	H18	106.429
H19	C7	H20	106.429	H21	C8	H22	106.429

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.114
2	C	-0.114
3	C	-0.291
4	C	-0.291
5	C	-0.291
6	C	-0.291
7	C	-0.291
8	C	-0.291
9	H	0.127
10	H	0.127
11	H	0.143
12	H	0.143
13	H	0.143
14	H	0.143
15	H	0.143
16	H	0.143
17	H	0.143
18	H	0.143
19	H	0.143
20	H	0.143
21	H	0.143
22	H	0.143

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	-51.194	0.000	0.000
y	0.000	-51.194	0.000
z	0.000	0.000	-51.372

Traceless
	x	y	z
x	0.089	0.000	0.000
y	0.000	0.089	0.000
z	0.000	0.000	-0.178

Polar
3z²-r²	-0.356
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	11.736	0.000	0.000
y	0.000	11.736	0.000
z	0.000	0.000	11.716

<r²> (average value of r²) Å²

<r²>	235.024
(<r²>)^1/2	15.330

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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