CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/TZVP

	hartrees
Energy at 0K	-312.606691
Energy at 298.15K	-312.624139
HF Energy	-311.194604
Nuclear repulsion energy	414.038489

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 CCSD=FULL/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3099	2936	0.00
2	A₁	3084	2922	0.00
3	A₁	3062	2901	0.00
4	A₁	1548	1467	0.00
5	A₁	1398	1325	0.00
6	A₁	1280	1213	0.00
7	A₁	1052	997	0.00
8	A₁	947	898	0.00
9	A₁	815	773	0.00
10	A₁	640	606	0.00
11	A₁	124	118	0.00
12	A₂	3107	2944	32.54
13	A₂	3087	2924	119.01
14	A₂	3051	2890	46.58
15	A₂	1515	1436	2.06
16	A₂	1408	1334	0.04
17	A₂	1156	1095	0.03
18	A₂	1019	966	1.22
19	A₂	819	776	0.47
20	A₂	769	729	0.16
21	E	3112	2949	93.13
21	E	3112	2949	93.13
22	E	3091	2929	24.22
22	E	3091	2929	24.22
23	E	3061	2900	70.20
23	E	3061	2900	70.20
24	E	3052	2891	6.54
24	E	3052	2891	6.54
25	E	1528	1447	6.75
25	E	1528	1447	6.75
26	E	1505	1426	0.17
26	E	1505	1426	0.17
27	E	1416	1342	0.01
27	E	1416	1342	0.01
28	E	1384	1311	0.05
28	E	1384	1311	0.05
29	E	1357	1286	0.00
29	E	1357	1286	0.00
30	E	1330	1260	1.81
30	E	1330	1260	1.81
31	E	1277	1210	0.57
31	E	1277	1210	0.57
32	E	1171	1110	0.03
32	E	1171	1110	0.03
33	E	1131	1072	0.28
33	E	1131	1072	0.28
34	E	1097	1039	0.08
34	E	1097	1039	0.08
35	E	988	936	0.02
35	E	988	936	0.02
36	E	895	848	1.05
36	E	895	848	1.05
37	E	840	796	0.45
37	E	840	796	0.45
38	E	487	462	0.01
38	E	487	462	0.01
39	E	374	354	0.10
39	E	374	354	0.10
40	E	260	246	0.03
40	E	260	246	0.03

Unscaled Zero Point Vibrational Energy (zpe) 45844.0 cm^-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 43437.1 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 CCSD=FULL/TZVP

A	B	C
0.08194	0.07934	0.07934

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

Geometric Data calculated at CCSD=FULL/TZVP

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	-0.125	1.436	0.765
C4	1.306	-0.610	0.765
C5	-1.181	-0.826	0.765
C6	0.125	1.436	-0.765
C7	-1.306	-0.610	-0.765
C8	1.181	-0.826	-0.765
H9	0.000	0.000	2.388
H10	0.000	0.000	-2.388
H11	0.587	2.091	1.273
H12	-1.125	1.818	0.990
H13	1.518	-1.554	1.273
H14	2.137	0.065	0.990
H15	-2.105	-0.537	1.273
H16	-1.012	-1.884	0.990
H17	-0.587	2.091	-1.273
H18	1.125	1.818	-0.990
H19	-1.518	-1.554	-1.273
H20	-2.137	0.065	-0.990
H21	2.105	-0.537	-1.273
H22	1.012	-1.884	-0.990

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		2.5901	1.5356	1.5356	1.5356	2.5142	2.5142	2.5142	1.0926	3.6827	2.1724	2.1599	2.1724	2.1599	2.1724	2.1599	3.3636	3.1292	3.3636	3.1292	3.3636	3.1292
C2	2.5901		2.5142	2.5142	2.5142	1.5356	1.5356	1.5356	3.6827	1.0926	3.3636	3.1292	3.3636	3.1292	3.3636	3.1292	2.1724	2.1599	2.1724	2.1599	2.1724	2.1599
C3	1.5356	2.5142		2.4963	2.4963	1.5505	2.8144	3.0270	2.1702	3.4666	1.0930	1.0943	3.4491	2.6543	2.8410	3.4432	2.1903	2.1882	3.8774	3.0012	3.6081	3.9230
C4	1.5356	2.5142	2.4963		2.4963	2.8144	3.0270	1.5505	2.1702	3.4666	2.8410	3.4432	1.0930	1.0943	3.4491	2.6543	3.8774	3.0012	3.6081	3.9230	2.1903	2.1882
C5	1.5356	2.5142	2.4963	2.4963		3.0270	1.5505	2.8144	2.1702	3.4666	3.4491	2.6543	2.8410	3.4432	1.0930	1.0943	3.6081	3.9230	2.1903	2.1882	3.8774	3.0012
C6	2.5142	1.5356	1.5505	2.8144	3.0270		2.4963	2.4963	3.4666	2.1702	2.1903	2.1882	3.8774	3.0012	3.6081	3.9230	1.0930	1.0943	3.4491	2.6543	2.8410	3.4432
C7	2.5142	1.5356	2.8144	3.0270	1.5505	2.4963		2.4963	3.4666	2.1702	3.8774	3.0012	3.6081	3.9230	2.1903	2.1882	2.8410	3.4432	1.0930	1.0943	3.4491	2.6543
C8	2.5142	1.5356	3.0270	1.5505	2.8144	2.4963	2.4963		3.4666	2.1702	3.6081	3.9230	2.1903	2.1882	3.8774	3.0012	3.4491	2.6543	2.8410	3.4432	1.0930	1.0943
H9	1.0926	3.6827	2.1702	2.1702	2.1702	3.4666	3.4666	3.4666		4.7753	2.4416	2.5547	2.4416	2.5547	2.4416	2.5547	4.2567	3.9973	4.2567	3.9973	4.2567	3.9973
H10	3.6827	1.0926	3.4666	3.4666	3.4666	2.1702	2.1702	2.1702	4.7753		4.2567	3.9973	4.2567	3.9973	4.2567	3.9973	2.4416	2.5547	2.4416	2.5547	2.4416	2.5547
H11	2.1724	3.3636	1.0930	2.8410	3.4491	2.1903	3.8774	3.6081	2.4416	4.2567		1.7570	3.7626	2.5668	3.7626	4.2940	2.8038	2.3418	4.9197	4.0801	3.9619	4.5937
H12	2.1599	3.1292	1.0943	3.4432	2.6543	2.1882	3.0012	3.9230	2.5547	3.9973	1.7570		4.2940	3.7035	2.5668	3.7035	2.3418	2.9971	4.0801	2.8310	4.5937	4.7105
H13	2.1724	3.3636	3.4491	1.0930	2.8410	3.8774	3.6081	2.1903	2.4416	4.2567	3.7626	4.2940		1.7570	3.7626	2.5668	4.9197	4.0801	3.9619	4.5937	2.8038	2.3418
H14	2.1599	3.1292	2.6543	1.0943	3.4432	3.0012	3.9230	2.1882	2.5547	3.9973	2.5668	3.7035	1.7570		4.2940	3.7035	4.0801	2.8310	4.5937	4.7105	2.3418	2.9971
H15	2.1724	3.3636	2.8410	3.4491	1.0930	3.6081	2.1903	3.8774	2.4416	4.2567	3.7626	2.5668	3.7626	4.2940		1.7570	3.9619	4.5937	2.8038	2.3418	4.9197	4.0801
H16	2.1599	3.1292	3.4432	2.6543	1.0943	3.9230	2.1882	3.0012	2.5547	3.9973	4.2940	3.7035	2.5668	3.7035	1.7570		4.5937	4.7105	2.3418	2.9971	4.0801	2.8310
H17	3.3636	2.1724	2.1903	3.8774	3.6081	1.0930	2.8410	3.4491	4.2567	2.4416	2.8038	2.3418	4.9197	4.0801	3.9619	4.5937		1.7570	3.7626	2.5668	3.7626	4.2940
H18	3.1292	2.1599	2.1882	3.0012	3.9230	1.0943	3.4432	2.6543	3.9973	2.5547	2.3418	2.9971	4.0801	2.8310	4.5937	4.7105	1.7570		4.2940	3.7035	2.5668	3.7035
H19	3.3636	2.1724	3.8774	3.6081	2.1903	3.4491	1.0930	2.8410	4.2567	2.4416	4.9197	4.0801	3.9619	4.5937	2.8038	2.3418	3.7626	4.2940		1.7570	3.7626	2.5668
H20	3.1292	2.1599	3.0012	3.9230	2.1882	2.6543	1.0943	3.4432	3.9973	2.5547	4.0801	2.8310	4.5937	4.7105	2.3418	2.9971	2.5668	3.7035	1.7570		4.2940	3.7035
H21	3.3636	2.1724	3.6081	2.1903	3.8774	2.8410	3.4491	1.0930	4.2567	2.4416	3.9619	4.5937	2.8038	2.3418	4.9197	4.0801	3.7626	2.5668	3.7626	4.2940		1.7570
H22	3.1292	2.1599	3.9230	2.1882	3.0012	3.4432	2.6543	1.0943	3.9973	2.5547	4.5937	4.7105	2.3418	2.9971	4.0801	2.8310	4.2940	3.7035	2.5668	3.7035	1.7570

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	109.117	C1	C3	H11	110.339
C1	C3	H12	109.283	C1	C4	C8	109.117
C1	C4	H13	110.339	C1	C4	H14	109.283
C1	C5	C7	109.117	C1	C5	H15	110.339
C1	C5	H17	68.492	C2	C6	C3	109.117
C2	C6	H17	110.339	C2	C6	H18	109.283
C2	C7	C5	109.117	C2	C7	H19	110.339
C2	C7	H20	109.283	C2	C8	C4	109.117
C2	C8	H21	110.339	C2	C8	H22	109.283
C3	C1	C4	108.745	C3	C1	C5	108.745
C3	C1	H9	110.188	C3	C6	H17	110.715
C3	C6	H18	110.474	C4	C1	C5	108.745
C4	C1	H9	110.188	C4	C8	H21	110.715
C4	C8	H22	110.474	C5	C1	H9	110.188
C5	C7	H19	110.715	C5	C7	H20	110.474
C6	C2	C7	108.745	C6	C2	C8	108.745
C6	C2	H10	110.188	C6	C3	H11	110.715
C6	C3	H12	110.474	C7	C2	C8	108.745
C7	C2	H10	110.188	C7	C5	H15	110.715
C7	C5	H16	110.474	C8	C2	H10	110.188
C8	C4	H13	110.715	C8	C4	H14	110.474
H11	C3	H12	106.887	H13	C4	H14	106.887
H15	C5	H16	106.887	H17	C6	H18	106.887
H19	C7	H20	106.887	H21	C8	H22	106.887

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCSD=FULL/TZVP

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: CCSD=FULL/TZVP

States and conformations

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