CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-312.837457
Energy at 298.15K	-312.854976
HF Energy	-312.837457
Nuclear repulsion energy	412.055378

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3099	2963	0.00
2	A₁	3093	2957	0.00
3	A₁	3063	2928	0.00
4	A₁	1568	1499	0.00
5	A₁	1387	1326	0.00
6	A₁	1293	1236	0.00
7	A₁	1076	1029	0.00
8	A₁	958	916	0.00
9	A₁	818	782	0.00
10	A₁	655	626	0.00
11	A₁	71	68	0.00
12	A₂	3118	2980	2.17
13	A₂	3086	2950	162.68
14	A₂	3052	2917	36.82
15	A₂	1544	1476	5.05
16	A₂	1409	1347	0.09
17	A₂	1171	1120	0.00
18	A₂	1018	974	1.15
19	A₂	827	790	0.69
20	A₂	816	780	0.50
21	E	3125	2987	89.60
21	E	3125	2987	89.60
22	E	3099	2962	2.96
22	E	3099	2962	2.96
23	E	3069	2933	84.50
23	E	3069	2933	84.50
24	E	3055	2920	0.88
24	E	3055	2920	0.88
25	E	1546	1478	13.39
25	E	1546	1478	13.39
26	E	1530	1463	0.03
26	E	1530	1463	0.03
27	E	1422	1359	0.32
27	E	1422	1359	0.32
28	E	1388	1327	0.00
28	E	1388	1327	0.00
29	E	1375	1314	0.04
29	E	1375	1314	0.04
30	E	1328	1270	4.90
30	E	1328	1270	4.90
31	E	1288	1231	0.08
31	E	1288	1231	0.08
32	E	1201	1148	0.23
32	E	1201	1148	0.23
33	E	1153	1102	0.05
33	E	1153	1102	0.05
34	E	1107	1059	0.04
34	E	1107	1059	0.04
35	E	1002	958	0.01
35	E	1002	958	0.01
36	E	906	866	2.67
36	E	906	866	2.67
37	E	856	818	1.46
37	E	856	818	1.46
38	E	520	497	0.01
38	E	520	497	0.01
39	E	383	366	0.02
39	E	383	366	0.02
40	E	286	274	0.00
40	E	286	274	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46200.9 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 44163.4 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 PBE1PBE/6-31G

A	B	C
0.08117	0.07832	0.07832

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.295
C2	0.000	0.000	-1.295
C3	-0.041	1.448	0.775
C4	1.275	-0.688	0.775
C5	-1.233	-0.760	0.775
C6	0.041	1.448	-0.775
C7	-1.275	-0.688	-0.775
C8	1.233	-0.760	-0.775
H9	0.000	0.000	2.392
H10	0.000	0.000	-2.392
H11	0.789	2.020	1.209
H12	-0.967	1.930	1.116
H13	1.355	-1.693	1.209
H14	2.155	-0.127	1.116
H15	-2.144	-0.327	1.209
H16	-1.187	-1.802	1.116
H17	-0.789	2.020	-1.209
H18	0.967	1.930	-1.116
H19	-1.355	-1.693	-1.209
H20	-2.155	-0.127	-1.116
H21	2.144	-0.327	-1.209
H22	1.187	-1.802	-1.116

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		2.5892	1.5389	1.5389	1.5389	2.5264	2.5264	2.5264	1.0975	3.6867	2.1702	2.1657	2.1702	2.1657	2.1702	2.1657	3.3124	3.2355	3.3124	3.2355	3.3124	3.2355
C2	2.5892		2.5264	2.5264	2.5264	1.5389	1.5389	1.5389	3.6867	1.0975	3.3124	3.2355	3.3124	3.2355	3.3124	3.2355	2.1702	2.1657	2.1702	2.1657	2.1702	2.1657
C3	1.5389	2.5264		2.5090	2.5090	1.5526	2.9138	2.9836	2.1709	3.4829	1.0974	1.0979	3.4647	2.7236	2.7856	3.4634	2.1966	2.1964	3.9410	3.2441	3.4441	3.9560
C4	1.5389	2.5264	2.5090		2.5090	2.9138	2.9836	1.5526	2.1709	3.4829	2.7856	3.4634	1.0974	1.0979	3.4647	2.7236	3.9410	3.2441	3.4441	3.9560	2.1966	2.1964
C5	1.5389	2.5264	2.5090	2.5090		2.9836	1.5526	2.9138	2.1709	3.4829	3.4647	2.7236	2.7856	3.4634	1.0974	1.0979	3.4441	3.9560	2.1966	2.1964	3.9410	3.2441
C6	2.5264	1.5389	1.5526	2.9138	2.9836		2.5090	2.5090	3.4829	2.1709	2.1966	2.1964	3.9410	3.2441	3.4441	3.9560	1.0974	1.0979	3.4647	2.7236	2.7856	3.4634
C7	2.5264	1.5389	2.9138	2.9836	1.5526	2.5090		2.5090	3.4829	2.1709	3.9410	3.2441	3.4441	3.9560	2.1966	2.1964	2.7856	3.4634	1.0974	1.0979	3.4647	2.7236
C8	2.5264	1.5389	2.9836	1.5526	2.9138	2.5090	2.5090		3.4829	2.1709	3.4441	3.9560	2.1966	2.1964	3.9410	3.2441	3.4647	2.7236	2.7856	3.4634	1.0974	1.0979
H9	1.0975	3.6867	2.1709	2.1709	2.1709	3.4829	3.4829	3.4829		4.7842	2.4701	2.5075	2.4701	2.5075	2.4701	2.5075	4.2039	4.1187	4.2039	4.1187	4.2039	4.1187
H10	3.6867	1.0975	3.4829	3.4829	3.4829	2.1709	2.1709	2.1709	4.7842		4.2039	4.1187	4.2039	4.1187	4.2039	4.1187	2.4701	2.5075	2.4701	2.5075	2.4701	2.5075
H11	2.1702	3.3124	1.0974	2.7856	3.4647	2.1966	3.9410	3.4441	2.4701	4.2039		1.7608	3.7560	2.5464	3.7560	4.3040	2.8878	2.3337	4.9227	4.3221	3.6322	4.4916
H12	2.1657	3.2355	1.0979	3.4634	2.7236	2.1964	3.2441	3.9560	2.5075	4.1187	1.7608		4.3040	3.7383	2.5464	3.7383	2.3337	2.9531	4.3221	3.2589	4.4916	4.8527
H13	2.1702	3.3124	3.4647	1.0974	2.7856	3.9410	3.4441	2.1966	2.4701	4.2039	3.7560	4.3040		1.7608	3.7560	2.5464	4.9227	4.3221	3.6322	4.4916	2.8878	2.3337
H14	2.1657	3.2355	2.7236	1.0979	3.4634	3.2441	3.9560	2.1964	2.5075	4.1187	2.5464	3.7383	1.7608		4.3040	3.7383	4.3221	3.2589	4.4916	4.8527	2.3337	2.9531
H15	2.1702	3.3124	2.7856	3.4647	1.0974	3.4441	2.1966	3.9410	2.4701	4.2039	3.7560	2.5464	3.7560	4.3040		1.7608	3.6322	4.4916	2.8878	2.3337	4.9227	4.3221
H16	2.1657	3.2355	3.4634	2.7236	1.0979	3.9560	2.1964	3.2441	2.5075	4.1187	4.3040	3.7383	2.5464	3.7383	1.7608		4.4916	4.8527	2.3337	2.9531	4.3221	3.2589
H17	3.3124	2.1702	2.1966	3.9410	3.4441	1.0974	2.7856	3.4647	4.2039	2.4701	2.8878	2.3337	4.9227	4.3221	3.6322	4.4916		1.7608	3.7560	2.5464	3.7560	4.3040
H18	3.2355	2.1657	2.1964	3.2441	3.9560	1.0979	3.4634	2.7236	4.1187	2.5075	2.3337	2.9531	4.3221	3.2589	4.4916	4.8527	1.7608		4.3040	3.7383	2.5464	3.7383
H19	3.3124	2.1702	3.9410	3.4441	2.1966	3.4647	1.0974	2.7856	4.2039	2.4701	4.9227	4.3221	3.6322	4.4916	2.8878	2.3337	3.7560	4.3040		1.7608	3.7560	2.5464
H20	3.2355	2.1657	3.2441	3.9560	2.1964	2.7236	1.0979	3.4634	4.1187	2.5075	4.3221	3.2589	4.4916	4.8527	2.3337	2.9531	2.5464	3.7383	1.7608		4.3040	3.7383
H21	3.3124	2.1702	3.4441	2.1966	3.9410	2.7856	3.4647	1.0974	4.2039	2.4701	3.6322	4.4916	2.8878	2.3337	4.9227	4.3221	3.7560	2.5464	3.7560	4.3040		1.7608
H22	3.2355	2.1657	3.9560	2.1964	3.2441	3.4634	2.7236	1.0979	4.1187	2.5075	4.4916	4.8527	2.3337	2.9531	4.3221	3.2589	4.3040	3.7383	2.5464	3.7383	1.7608

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	109.610	C1	C3	H11	109.677
C1	C3	H12	109.299	C1	C4	C8	109.610
C1	C4	H13	109.677	C1	C4	H14	109.299
C1	C5	C7	109.610	C1	C5	H15	109.677
C1	C5	H17	72.101	C2	C6	C3	109.610
C2	C6	H17	109.677	C2	C6	H18	109.299
C2	C7	C5	109.610	C2	C7	H19	109.677
C2	C7	H20	109.299	C2	C8	C4	109.610
C2	C8	H21	109.677	C2	C8	H22	109.299
C3	C1	C4	109.217	C3	C1	C5	109.217
C3	C1	H9	109.724	C3	C6	H17	110.796
C3	C6	H18	110.753	C4	C1	C5	109.217
C4	C1	H9	109.724	C4	C8	H21	110.796
C4	C8	H22	110.753	C5	C1	H9	109.724
C5	C7	H19	110.796	C5	C7	H20	110.753
C6	C2	C7	109.217	C6	C2	C8	109.217
C6	C2	H10	109.724	C6	C3	H11	110.796
C6	C3	H12	110.753	C7	C2	C8	109.217
C7	C2	H10	109.724	C7	C5	H15	110.796
C7	C5	H16	110.753	C8	C2	H10	109.724
C8	C4	H13	110.796	C8	C4	H14	110.753
H11	C3	H12	106.654	H13	C4	H14	106.654
H15	C5	H16	106.654	H17	C6	H18	106.654
H19	C7	H20	106.654	H21	C8	H22	106.654

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.182
2	C	-0.182
3	C	-0.305
4	C	-0.305
5	C	-0.305
6	C	-0.305
7	C	-0.305
8	C	-0.305
9	H	0.152
10	H	0.152
11	H	0.158
12	H	0.157
13	H	0.158
14	H	0.157
15	H	0.158
16	H	0.157
17	H	0.158
18	H	0.157
19	H	0.158
20	H	0.157
21	H	0.158
22	H	0.157

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	-51.225	0.000	0.000
y	0.000	-51.225	0.000
z	0.000	0.000	-51.344

Traceless
	x	y	z
x	0.060	0.000	0.000
y	0.000	0.060	0.000
z	0.000	0.000	-0.120

Polar
3z²-r²	-0.239
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	11.271	0.000	-0.000
y	0.000	11.271	0.000
z	-0.000	0.000	11.235

<r²> (average value of r²) Å²

<r²>	233.164
(<r²>)^1/2	15.270

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G

States and conformations

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