CCCBDB calculation results Page

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

Energy calculated at MP3/cc-pVDZ

	hartrees
Energy at 0K	-312.333088
Energy at 298.15K	-312.350510
HF Energy	-311.121914
Nuclear repulsion energy	410.863473

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 MP3/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3124	2962	0.00
2	A₁	3113	2950	0.00
3	A₁	3087	2926	0.00
4	A₁	1524	1444	0.00
5	A₁	1382	1310	0.00
6	A₁	1270	1204	0.00
7	A₁	1055	1000	0.00
8	A₁	932	883	0.00
9	A₁	815	772	0.00
10	A₁	641	607	0.00
11	A₁	87	83	0.00
12	A₂	3136	2973	12.82
13	A₂	3111	2949	126.80
14	A₂	3075	2915	39.12
15	A₂	1494	1416	2.19
16	A₂	1386	1313	1.27
17	A₂	1141	1081	0.04
18	A₂	1011	958	0.75
19	A₂	823	780	0.36
20	A₂	775	735	0.02
21	E	3142	2979	80.99
21	E	3142	2979	80.99
22	E	3121	2958	12.88
22	E	3121	2958	12.88
23	E	3089	2928	69.30
23	E	3089	2928	69.30
24	E	3077	2917	4.57
24	E	3077	2917	4.57
25	E	1503	1425	7.10
25	E	1503	1425	7.10
26	E	1482	1405	0.09
26	E	1482	1405	0.09
27	E	1397	1324	0.08
27	E	1397	1324	0.08
28	E	1380	1308	0.05
28	E	1380	1308	0.05
29	E	1341	1271	0.01
29	E	1341	1271	0.01
30	E	1325	1256	1.57
30	E	1325	1256	1.57
31	E	1268	1202	0.37
31	E	1268	1202	0.37
32	E	1162	1102	0.00
32	E	1162	1102	0.00
33	E	1128	1069	0.14
33	E	1128	1069	0.14
34	E	1105	1047	0.09
34	E	1105	1047	0.09
35	E	990	938	0.02
35	E	990	938	0.02
36	E	899	852	0.95
36	E	899	852	0.95
37	E	835	792	0.70
37	E	835	792	0.70
38	E	506	480	0.02
38	E	506	480	0.02
39	E	372	352	0.05
39	E	372	352	0.05
40	E	273	259	0.01
40	E	273	259	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45883.9 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 43493.3 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 MP3/cc-pVDZ

A	B	C
0.08077	0.07804	0.07804

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

Geometric Data calculated at MP3/cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.302
C2	0.000	0.000	-1.302
C3	-0.098	1.448	0.774
C4	1.303	-0.639	0.774
C5	-1.205	-0.809	0.774
C6	0.098	1.448	-0.774
C7	-1.303	-0.639	-0.774
C8	1.205	-0.809	-0.774
H9	0.000	0.000	2.406
H10	0.000	0.000	-2.406
H11	0.661	2.083	1.263
H12	-1.085	1.866	1.041
H13	1.473	-1.614	1.263
H14	2.159	0.006	1.041
H15	-2.135	-0.469	1.263
H16	-1.074	-1.873	1.041
H17	-0.661	2.083	-1.263
H18	1.085	1.866	-1.041
H19	-1.473	-1.614	-1.263
H20	-2.159	0.006	-1.041
H21	2.135	-0.469	-1.263
H22	1.074	-1.873	-1.041

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		2.6045	1.5446	1.5446	1.5446	2.5329	2.5329	2.5329	1.1035	3.7080	2.1858	2.1744	2.1858	2.1744	2.1858	2.1744	3.3697	3.1862	3.3697	3.1862	3.3697	3.1862
C2	2.6045		2.5329	2.5329	2.5329	1.5446	1.5446	1.5446	3.7080	1.1035	3.3697	3.1862	3.3697	3.1862	3.3697	3.1862	2.1858	2.1744	2.1858	2.1744	2.1858	2.1744
C3	1.5446	2.5329		2.5137	2.5137	1.5594	2.8642	3.0304	2.1841	3.4949	1.1039	1.1050	3.4763	2.6909	2.8393	3.4715	2.2061	2.2061	3.9263	3.1015	3.5781	3.9614
C4	1.5446	2.5329	2.5137		2.5137	2.8642	3.0304	1.5594	2.1841	3.4949	2.8393	3.4715	1.1039	1.1050	3.4763	2.6909	3.9263	3.1015	3.5781	3.9614	2.2061	2.2061
C5	1.5446	2.5329	2.5137	2.5137		3.0304	1.5594	2.8642	2.1841	3.4949	3.4763	2.6909	2.8393	3.4715	1.1039	1.1050	3.5781	3.9614	2.2061	2.2061	3.9263	3.1015
C6	2.5329	1.5446	1.5594	2.8642	3.0304		2.5137	2.5137	3.4949	2.1841	2.2061	2.2061	3.9263	3.1015	3.5781	3.9614	1.1039	1.1050	3.4763	2.6909	2.8393	3.4715
C7	2.5329	1.5446	2.8642	3.0304	1.5594	2.5137		2.5137	3.4949	2.1841	3.9263	3.1015	3.5781	3.9614	2.2061	2.2061	2.8393	3.4715	1.1039	1.1050	3.4763	2.6909
C8	2.5329	1.5446	3.0304	1.5594	2.8642	2.5137	2.5137		3.4949	2.1841	3.5781	3.9614	2.2061	2.2061	3.9263	3.1015	3.4763	2.6909	2.8393	3.4715	1.1039	1.1050
H9	1.1035	3.7080	2.1841	2.1841	2.1841	3.4949	3.4949	3.4949		4.8115	2.4664	2.5538	2.4664	2.5538	2.4664	2.5538	4.2700	4.0671	4.2700	4.0671	4.2700	4.0671
H10	3.7080	1.1035	3.4949	3.4949	3.4949	2.1841	2.1841	2.1841	4.8115		4.2700	4.0671	4.2700	4.0671	4.2700	4.0671	2.4664	2.5538	2.4664	2.5538	2.4664	2.5538
H11	2.1858	3.3697	1.1039	2.8393	3.4763	2.2061	3.9263	3.5781	2.4664	4.2700		1.7736	3.7854	2.5696	3.7854	4.3252	2.8507	2.3524	4.9602	4.1920	3.8804	4.5961
H12	2.1744	3.1862	1.1050	3.4715	2.6909	2.2061	3.1015	3.9614	2.5538	4.0671	1.7736		4.3252	3.7389	2.5696	3.7389	2.3524	3.0073	4.1920	2.9914	4.5961	4.7933
H13	2.1858	3.3697	3.4763	1.1039	2.8393	3.9263	3.5781	2.2061	2.4664	4.2700	3.7854	4.3252		1.7736	3.7854	2.5696	4.9602	4.1920	3.8804	4.5961	2.8507	2.3524
H14	2.1744	3.1862	2.6909	1.1050	3.4715	3.1015	3.9614	2.2061	2.5538	4.0671	2.5696	3.7389	1.7736		4.3252	3.7389	4.1920	2.9914	4.5961	4.7933	2.3524	3.0073
H15	2.1858	3.3697	2.8393	3.4763	1.1039	3.5781	2.2061	3.9263	2.4664	4.2700	3.7854	2.5696	3.7854	4.3252		1.7736	3.8804	4.5961	2.8507	2.3524	4.9602	4.1920
H16	2.1744	3.1862	3.4715	2.6909	1.1050	3.9614	2.2061	3.1015	2.5538	4.0671	4.3252	3.7389	2.5696	3.7389	1.7736		4.5961	4.7933	2.3524	3.0073	4.1920	2.9914
H17	3.3697	2.1858	2.2061	3.9263	3.5781	1.1039	2.8393	3.4763	4.2700	2.4664	2.8507	2.3524	4.9602	4.1920	3.8804	4.5961		1.7736	3.7854	2.5696	3.7854	4.3252
H18	3.1862	2.1744	2.2061	3.1015	3.9614	1.1050	3.4715	2.6909	4.0671	2.5538	2.3524	3.0073	4.1920	2.9914	4.5961	4.7933	1.7736		4.3252	3.7389	2.5696	3.7389
H19	3.3697	2.1858	3.9263	3.5781	2.2061	3.4763	1.1039	2.8393	4.2700	2.4664	4.9602	4.1920	3.8804	4.5961	2.8507	2.3524	3.7854	4.3252		1.7736	3.7854	2.5696
H20	3.1862	2.1744	3.1015	3.9614	2.2061	2.6909	1.1050	3.4715	4.0671	2.5538	4.1920	2.9914	4.5961	4.7933	2.3524	3.0073	2.5696	3.7389	1.7736		4.3252	3.7389
H21	3.3697	2.1858	3.5781	2.2061	3.9263	2.8393	3.4763	1.1039	4.2700	2.4664	3.8804	4.5961	2.8507	2.3524	4.9602	4.1920	3.7854	2.5696	3.7854	4.3252		1.7736
H22	3.1862	2.1744	3.9614	2.2061	3.1015	3.4715	2.6909	1.1050	4.0671	2.5538	4.5961	4.7933	2.3524	3.0073	4.1920	2.9914	4.3252	3.7389	2.5696	3.7389	1.7736

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	109.369	C1	C3	H11	110.127
C1	C3	H12	109.174	C1	C4	C8	109.369
C1	C4	H13	110.127	C1	C4	H14	109.174
C1	C5	C7	109.369	C1	C5	H15	110.127
C1	C5	H17	69.705	C2	C6	C3	109.369
C2	C6	H17	110.127	C2	C6	H18	109.174
C2	C7	C5	109.369	C2	C7	H19	110.127
C2	C7	H20	109.174	C2	C8	C4	109.369
C2	C8	H21	110.127	C2	C8	H22	109.174
C3	C1	C4	108.921	C3	C1	C5	108.921
C3	C1	H9	110.016	C3	C6	H17	110.690
C3	C6	H18	110.623	C4	C1	C5	108.921
C4	C1	H9	110.016	C4	C8	H21	110.690
C4	C8	H22	110.623	C5	C1	H9	110.016
C5	C7	H19	110.690	C5	C7	H20	110.623
C6	C2	C7	108.921	C6	C2	C8	108.921
C6	C2	H10	110.016	C6	C3	H11	110.690
C6	C3	H12	110.623	C7	C2	C8	108.921
C7	C2	H10	110.016	C7	C5	H15	110.690
C7	C5	H16	110.623	C8	C2	H10	110.016
C8	C4	H13	110.690	C8	C4	H14	110.623
H11	C3	H12	106.821	H13	C4	H14	106.821
H15	C5	H16	106.821	H17	C6	H18	106.821
H19	C7	H20	106.821	H21	C8	H22	106.821

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/cc-pVDZ

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: MP3/cc-pVDZ

States and conformations

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