CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-311G**

	hartrees
Energy at 0K	-313.009093
Energy at 298.15K	-313.026470
HF Energy	-312.615719
Nuclear repulsion energy	412.392719

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 B2PLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3077	3077	0.00
2	A₁	3068	3068	0.00
3	A₁	3048	3048	0.00
4	A₁	1539	1539	0.00
5	A₁	1371	1371	0.00
6	A₁	1274	1274	0.00
7	A₁	1043	1043	0.00
8	A₁	933	933	0.00
9	A₁	800	800	0.00
10	A₁	639	639	0.00
11	A₁	67	67	0.00
12	A₂	3093	3093	6.48
13	A₂	3065	3065	166.75
14	A₂	3038	3038	33.16
15	A₂	1511	1511	3.05
16	A₂	1384	1384	0.11
17	A₂	1147	1147	0.00
18	A₂	1001	1001	1.39
19	A₂	810	810	0.58
20	A₂	792	792	0.20
21	E	3100	3100	101.06
21	E	3100	3100	101.09
22	E	3075	3075	8.61
22	E	3075	3075	8.59
23	E	3052	3052	82.03
23	E	3052	3052	82.00
24	E	3040	3040	2.04
24	E	3040	3040	2.03
25	E	1517	1517	8.90
25	E	1517	1517	8.90
26	E	1498	1498	0.02
26	E	1498	1498	0.02
27	E	1396	1396	0.02
27	E	1396	1396	0.02
28	E	1365	1365	0.02
28	E	1365	1365	0.02
29	E	1344	1344	0.02
29	E	1344	1344	0.02
30	E	1311	1311	3.15
30	E	1311	1311	3.15
31	E	1269	1269	0.21
31	E	1269	1269	0.21
32	E	1169	1169	0.06
32	E	1169	1169	0.06
33	E	1124	1124	0.08
33	E	1124	1124	0.08
34	E	1081	1081	0.03
34	E	1081	1081	0.03
35	E	977	977	0.01
35	E	977	977	0.01
36	E	884	884	1.57
36	E	884	884	1.57
37	E	836	836	0.74
37	E	836	836	0.74
38	E	504	504	0.01
38	E	504	504	0.01
39	E	377	377	0.05
39	E	377	377	0.05
40	E	275	275	0.01
40	E	275	275	0.01

Unscaled Zero Point Vibrational Energy (zpe) 45543.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 45543.1 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 B2PLYP/6-311G**

A	B	C
0.08135	0.07841	0.07841

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

Geometric Data calculated at B2PLYP/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	-0.062	1.446	0.775
C4	1.283	-0.669	0.775
C5	-1.221	-0.777	0.775
C6	0.062	1.446	-0.775
C7	-1.283	-0.669	-0.775
C8	1.221	-0.777	-0.775
H9	0.000	0.000	2.391
H10	0.000	0.000	-2.391
H11	0.738	2.039	1.227
H12	-1.007	1.902	1.086
H13	1.397	-1.659	1.227
H14	2.151	-0.079	1.086
H15	-2.135	-0.381	1.227
H16	-1.144	-1.823	1.086
H17	-0.738	2.039	-1.227
H18	1.007	1.902	-1.086
H19	-1.397	-1.659	-1.227
H20	-2.151	-0.079	-1.086
H21	2.135	-0.381	-1.227
H22	1.144	-1.823	-1.086

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		2.5939	1.5383	1.5383	1.5383	2.5273	2.5273	2.5273	1.0942	3.6881	2.1698	2.1628	2.1698	2.1628	2.1698	2.1628	3.3277	3.2113	3.3277	3.2113	3.3277	3.2113
C2	2.5939		2.5273	2.5273	2.5273	1.5383	1.5383	1.5383	3.6881	1.0942	3.3277	3.2113	3.3277	3.2113	3.3277	3.2113	2.1698	2.1628	2.1698	2.1628	2.1698	2.1628
C3	1.5383	2.5273		2.5063	2.5063	1.5551	2.8923	2.9981	2.1692	3.4812	1.0939	1.0946	3.4599	2.7056	2.7994	3.4574	2.1948	2.1947	3.9277	3.1862	3.4889	3.9505
C4	1.5383	2.5273	2.5063		2.5063	2.8923	2.9981	1.5551	2.1692	3.4812	2.7994	3.4574	1.0939	1.0946	3.4599	2.7056	3.9277	3.1862	3.4889	3.9505	2.1948	2.1947
C5	1.5383	2.5273	2.5063	2.5063		2.9981	1.5551	2.8923	2.1692	3.4812	3.4599	2.7056	2.7994	3.4574	1.0939	1.0946	3.4889	3.9505	2.1948	2.1947	3.9277	3.1862
C6	2.5273	1.5383	1.5551	2.8923	2.9981		2.5063	2.5063	3.4812	2.1692	2.1948	2.1947	3.9277	3.1862	3.4889	3.9505	1.0939	1.0946	3.4599	2.7056	2.7994	3.4574
C7	2.5273	1.5383	2.8923	2.9981	1.5551	2.5063		2.5063	3.4812	2.1692	3.9277	3.1862	3.4889	3.9505	2.1948	2.1947	2.7994	3.4574	1.0939	1.0946	3.4599	2.7056
C8	2.5273	1.5383	2.9981	1.5551	2.8923	2.5063	2.5063		3.4812	2.1692	3.4889	3.9505	2.1948	2.1947	3.9277	3.1862	3.4599	2.7056	2.7994	3.4574	1.0939	1.0946
H9	1.0942	3.6881	2.1692	2.1692	2.1692	3.4812	3.4812	3.4812		4.7823	2.4613	2.5171	2.4613	2.5171	2.4613	2.5171	4.2184	4.0897	4.2184	4.0897	4.2184	4.0897
H10	3.6881	1.0942	3.4812	3.4812	3.4812	2.1692	2.1692	2.1692	4.7823		4.2184	4.0897	4.2184	4.0897	4.2184	4.0897	2.4613	2.5171	2.4613	2.5171	2.4613	2.5171
H11	2.1698	3.3277	1.0939	2.7994	3.4599	2.1948	3.9277	3.4889	2.4613	4.2184		1.7558	3.7562	2.5504	3.7562	4.2989	2.8635	2.3330	4.9250	4.2642	3.7192	4.5207
H12	2.1628	3.2113	1.0946	3.4574	2.7056	2.1947	3.1862	3.9505	2.5171	4.0897	1.7558		4.2989	3.7282	2.5504	3.7282	2.3330	2.9626	4.2642	3.1550	4.5207	4.8195
H13	2.1698	3.3277	3.4599	1.0939	2.7994	3.9277	3.4889	2.1948	2.4613	4.2184	3.7562	4.2989		1.7558	3.7562	2.5504	4.9250	4.2642	3.7192	4.5207	2.8635	2.3330
H14	2.1628	3.2113	2.7056	1.0946	3.4574	3.1862	3.9505	2.1947	2.5171	4.0897	2.5504	3.7282	1.7558		4.2989	3.7282	4.2642	3.1550	4.5207	4.8195	2.3330	2.9626
H15	2.1698	3.3277	2.7994	3.4599	1.0939	3.4889	2.1948	3.9277	2.4613	4.2184	3.7562	2.5504	3.7562	4.2989		1.7558	3.7192	4.5207	2.8635	2.3330	4.9250	4.2642
H16	2.1628	3.2113	3.4574	2.7056	1.0946	3.9505	2.1947	3.1862	2.5171	4.0897	4.2989	3.7282	2.5504	3.7282	1.7558		4.5207	4.8195	2.3330	2.9626	4.2642	3.1550
H17	3.3277	2.1698	2.1948	3.9277	3.4889	1.0939	2.7994	3.4599	4.2184	2.4613	2.8635	2.3330	4.9250	4.2642	3.7192	4.5207		1.7558	3.7562	2.5504	3.7562	4.2989
H18	3.2113	2.1628	2.1947	3.1862	3.9505	1.0946	3.4574	2.7056	4.0897	2.5171	2.3330	2.9626	4.2642	3.1550	4.5207	4.8195	1.7558		4.2989	3.7282	2.5504	3.7282
H19	3.3277	2.1698	3.9277	3.4889	2.1948	3.4599	1.0939	2.7994	4.2184	2.4613	4.9250	4.2642	3.7192	4.5207	2.8635	2.3330	3.7562	4.2989		1.7558	3.7562	2.5504
H20	3.2113	2.1628	3.1862	3.9505	2.1947	2.7056	1.0946	3.4574	4.0897	2.5171	4.2642	3.1550	4.5207	4.8195	2.3330	2.9626	2.5504	3.7282	1.7558		4.2989	3.7282
H21	3.3277	2.1698	3.4889	2.1948	3.9277	2.7994	3.4599	1.0939	4.2184	2.4613	3.7192	4.5207	2.8635	2.3330	4.9250	4.2642	3.7562	2.5504	3.7562	4.2989		1.7558
H22	3.2113	2.1628	3.9505	2.1947	3.1862	3.4574	2.7056	1.0946	4.0897	2.5171	4.5207	4.8195	2.3330	2.9626	4.2642	3.1550	4.2989	3.7282	2.5504	3.7282	1.7558

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	109.568	C1	C3	H11	109.890
C1	C3	H12	109.305	C1	C4	C8	109.568
C1	C4	H13	109.890	C1	C4	H14	109.305
C1	C5	C7	109.568	C1	C5	H15	109.890
C1	C5	H17	71.166	C2	C6	C3	109.568
C2	C6	H17	109.890	C2	C6	H18	109.305
C2	C7	C5	109.568	C2	C7	H19	109.890
C2	C7	H20	109.305	C2	C8	C4	109.568
C2	C8	H21	109.890	C2	C8	H22	109.305
C3	C1	C4	109.109	C3	C1	C5	109.109
C3	C1	H9	109.831	C3	C6	H17	110.691
C3	C6	H18	110.639	C4	C1	C5	109.109
C4	C1	H9	109.831	C4	C8	H21	110.691
C4	C8	H22	110.639	C5	C1	H9	109.831
C5	C7	H19	110.691	C5	C7	H20	110.639
C6	C2	C7	109.109	C6	C2	C8	109.109
C6	C2	H10	109.831	C6	C3	H11	110.691
C6	C3	H12	110.639	C7	C2	C8	109.109
C7	C2	H10	109.831	C7	C5	H15	110.691
C7	C5	H16	110.639	C8	C2	H10	109.831
C8	C4	H13	110.691	C8	C4	H14	110.639
H11	C3	H12	106.702	H13	C4	H14	106.702
H15	C5	H16	106.702	H17	C6	H18	106.702
H19	C7	H20	106.702	H21	C8	H22	106.702

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.208
2	C	-0.208
3	C	-0.185
4	C	-0.185
5	C	-0.185
6	C	-0.185
7	C	-0.185
8	C	-0.185
9	H	0.107
10	H	0.107
11	H	0.110
12	H	0.109
13	H	0.110
14	H	0.109
15	H	0.110
16	H	0.109
17	H	0.110
18	H	0.109
19	H	0.110
20	H	0.109
21	H	0.110
22	H	0.109

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	-52.559	0.000	0.000
y	0.000	-52.559	0.000
z	0.000	0.000	-52.719

Traceless
	x	y	z
x	0.080	0.000	0.000
y	0.000	0.080	0.000
z	0.000	0.000	-0.160

Polar
3z²-r²	-0.320
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	12.238	0.000	0.000
y	0.000	12.238	0.000
z	0.000	0.000	12.262

<r²> (average value of r²) Å²

<r²>	233.620
(<r²>)^1/2	15.285

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

using model chemistry: B2PLYP/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
	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: B2PLYP/6-311G**

States and conformations

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