CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-312.955430
Energy at 298.15K	-312.972843
HF Energy	-312.955430
Nuclear repulsion energy	413.240123

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	2955	0.00
2	A₁	3088	2947	0.00
3	A₁	3064	2924	0.00
4	A₁	1537	1466	0.00
5	A₁	1377	1314	0.00
6	A₁	1269	1211	0.00
7	A₁	1056	1007	0.00
8	A₁	928	886	0.00
9	A₁	811	774	0.00
10	A₁	642	613	0.00
11	A₁	77	74	0.00
12	A₂	3115	2972	2.15
13	A₂	3082	2941	152.27
14	A₂	3054	2914	36.18
15	A₂	1508	1439	2.11
16	A₂	1382	1319	0.76
17	A₂	1145	1093	0.01
18	A₂	1001	956	0.90
19	A₂	820	783	0.46
20	A₂	797	761	0.07
21	E	3120	2978	85.56
21	E	3120	2978	85.58
22	E	3097	2956	2.94
22	E	3097	2956	2.94
23	E	3068	2928	79.97
23	E	3068	2928	79.97
24	E	3056	2917	0.98
24	E	3056	2917	0.98
25	E	1513	1444	8.32
25	E	1513	1444	8.32
26	E	1492	1423	0.02
26	E	1492	1423	0.02
27	E	1393	1329	0.02
27	E	1393	1329	0.02
28	E	1371	1308	0.04
28	E	1371	1308	0.04
29	E	1338	1277	0.00
29	E	1338	1277	0.00
30	E	1319	1258	3.20
30	E	1319	1258	3.21
31	E	1266	1208	0.07
31	E	1266	1208	0.07
32	E	1168	1114	0.02
32	E	1168	1114	0.02
33	E	1124	1072	0.03
33	E	1124	1072	0.03
34	E	1097	1047	0.13
34	E	1097	1047	0.13
35	E	984	939	0.01
35	E	984	939	0.01
36	E	897	856	1.42
36	E	897	856	1.42
37	E	840	802	1.25
37	E	840	802	1.25
38	E	509	486	0.01
38	E	509	486	0.01
39	E	379	362	0.04
39	E	379	362	0.04
40	E	287	274	0.00
40	E	287	274	0.00

Unscaled Zero Point Vibrational Energy (zpe) 45742.7 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 43652.3 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 HSEh1PBE/6-31G**

A	B	C
0.08175	0.07877	0.07877

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.292
C2	0.000	0.000	-1.292
C3	-0.045	1.442	0.773
C4	1.271	-0.682	0.773
C5	-1.226	-0.760	0.773
C6	0.045	1.442	-0.773
C7	-1.271	-0.682	-0.773
C8	1.226	-0.760	-0.773
H9	0.000	0.000	2.389
H10	0.000	0.000	-2.389
H11	0.777	2.020	1.211
H12	-0.974	1.920	1.108
H13	1.361	-1.683	1.211
H14	2.150	-0.117	1.108
H15	-2.138	-0.337	1.211
H16	-1.176	-1.803	1.108
H17	-0.777	2.020	-1.211
H18	0.974	1.920	-1.108
H19	-1.361	-1.683	-1.211
H20	-2.150	-0.117	-1.108
H21	2.138	-0.337	-1.211
H22	1.176	-1.803	-1.108

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		2.5840	1.5332	1.5332	1.5332	2.5192	2.5192	2.5192	1.0966	3.6805	2.1658	2.1605	2.1658	2.1605	2.1658	2.1605	3.3090	3.2241	3.3090	3.2241	3.3090	3.2241
C2	2.5840		2.5192	2.5192	2.5192	1.5332	1.5332	1.5332	3.6805	1.0966	3.3090	3.2241	3.3090	3.2241	3.3090	3.2241	2.1658	2.1605	2.1658	2.1605	2.1658	2.1605
C3	1.5332	2.5192		2.4989	2.4989	1.5490	2.8993	2.9762	2.1659	3.4753	1.0961	1.0965	3.4545	2.7128	2.7816	3.4528	2.1923	2.1922	3.9285	3.2246	3.4452	3.9448
C4	1.5332	2.5192	2.4989		2.4989	2.8993	2.9762	1.5490	2.1659	3.4753	2.7816	3.4528	1.0961	1.0965	3.4545	2.7128	3.9285	3.2246	3.4452	3.9448	2.1923	2.1922
C5	1.5332	2.5192	2.4989	2.4989		2.9762	1.5490	2.8993	2.1659	3.4753	3.4545	2.7128	2.7816	3.4528	1.0961	1.0965	3.4452	3.9448	2.1923	2.1922	3.9285	3.2246
C6	2.5192	1.5332	1.5490	2.8993	2.9762		2.4989	2.4989	3.4753	2.1659	2.1923	2.1922	3.9285	3.2246	3.4452	3.9448	1.0961	1.0965	3.4545	2.7128	2.7816	3.4528
C7	2.5192	1.5332	2.8993	2.9762	1.5490	2.4989		2.4989	3.4753	2.1659	3.9285	3.2246	3.4452	3.9448	2.1923	2.1922	2.7816	3.4528	1.0961	1.0965	3.4545	2.7128
C8	2.5192	1.5332	2.9762	1.5490	2.8993	2.4989	2.4989		3.4753	2.1659	3.4452	3.9448	2.1923	2.1922	3.9285	3.2246	3.4545	2.7128	2.7816	3.4528	1.0961	1.0965
H9	1.0966	3.6805	2.1659	2.1659	2.1659	3.4753	3.4753	3.4753		4.7771	2.4638	2.5047	2.4638	2.5047	2.4638	2.5047	4.2001	4.1062	4.2001	4.1062	4.2001	4.1062
H10	3.6805	1.0966	3.4753	3.4753	3.4753	2.1659	2.1659	2.1659	4.7771		4.2001	4.1062	4.2001	4.1062	4.2001	4.1062	2.4638	2.5047	2.4638	2.5047	2.4638	2.5047
H11	2.1658	3.3090	1.0961	2.7816	3.4545	2.1923	3.9285	3.4452	2.4638	4.2001		1.7561	3.7486	2.5420	3.7486	4.2942	2.8775	2.3297	4.9140	4.3021	3.6438	4.4894
H12	2.1605	3.2241	1.0965	3.4528	2.7128	2.1922	3.2246	3.9448	2.5047	4.1062	1.7561		4.2942	3.7286	2.5420	3.7286	2.3297	2.9501	4.3021	3.2317	4.4894	4.8367
H13	2.1658	3.3090	3.4545	1.0961	2.7816	3.9285	3.4452	2.1923	2.4638	4.2001	3.7486	4.2942		1.7561	3.7486	2.5420	4.9140	4.3021	3.6438	4.4894	2.8775	2.3297
H14	2.1605	3.2241	2.7128	1.0965	3.4528	3.2246	3.9448	2.1922	2.5047	4.1062	2.5420	3.7286	1.7561		4.2942	3.7286	4.3021	3.2317	4.4894	4.8367	2.3297	2.9501
H15	2.1658	3.3090	2.7816	3.4545	1.0961	3.4452	2.1923	3.9285	2.4638	4.2001	3.7486	2.5420	3.7486	4.2942		1.7561	3.6438	4.4894	2.8775	2.3297	4.9140	4.3021
H16	2.1605	3.2241	3.4528	2.7128	1.0965	3.9448	2.1922	3.2246	2.5047	4.1062	4.2942	3.7286	2.5420	3.7286	1.7561		4.4894	4.8367	2.3297	2.9501	4.3021	3.2317
H17	3.3090	2.1658	2.1923	3.9285	3.4452	1.0961	2.7816	3.4545	4.2001	2.4638	2.8775	2.3297	4.9140	4.3021	3.6438	4.4894		1.7561	3.7486	2.5420	3.7486	4.2942
H18	3.2241	2.1605	2.1922	3.2246	3.9448	1.0965	3.4528	2.7128	4.1062	2.5047	2.3297	2.9501	4.3021	3.2317	4.4894	4.8367	1.7561		4.2942	3.7286	2.5420	3.7286
H19	3.3090	2.1658	3.9285	3.4452	2.1923	3.4545	1.0961	2.7816	4.2001	2.4638	4.9140	4.3021	3.6438	4.4894	2.8775	2.3297	3.7486	4.2942		1.7561	3.7486	2.5420
H20	3.2241	2.1605	3.2246	3.9448	2.1922	2.7128	1.0965	3.4528	4.1062	2.5047	4.3021	3.2317	4.4894	4.8367	2.3297	2.9501	2.5420	3.7286	1.7561		4.2942	3.7286
H21	3.3090	2.1658	3.4452	2.1923	3.9285	2.7816	3.4545	1.0961	4.2001	2.4638	3.6438	4.4894	2.8775	2.3297	4.9140	4.3021	3.7486	2.5420	3.7486	4.2942		1.7561
H22	3.2241	2.1605	3.9448	2.1922	3.2246	3.4528	2.7128	1.0965	4.1062	2.5047	4.4894	4.8367	2.3297	2.9501	4.3021	3.2317	4.2942	3.7286	2.5420	3.7286	1.7561

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	109.638	C1	C3	H11	109.798
C1	C3	H12	109.361	C1	C4	C8	109.638
C1	C4	H13	109.798	C1	C4	H14	109.361
C1	C5	C7	109.638	C1	C5	H15	109.798
C1	C5	H17	71.965	C2	C6	C3	109.638
C2	C6	H17	109.798	C2	C6	H18	109.361
C2	C7	C5	109.638	C2	C7	H19	109.798
C2	C7	H20	109.361	C2	C8	C4	109.638
C2	C8	H21	109.798	C2	C8	H22	109.361
C3	C1	C4	109.162	C3	C1	C5	109.162
C3	C1	H9	109.778	C3	C6	H17	110.798
C3	C6	H18	110.757	C4	C1	C5	109.162
C4	C1	H9	109.778	C4	C8	H21	110.798
C4	C8	H22	110.757	C5	C1	H9	109.778
C5	C7	H19	110.798	C5	C7	H20	110.757
C6	C2	C7	109.162	C6	C2	C8	109.162
C6	C2	H10	109.778	C6	C3	H11	110.798
C6	C3	H12	110.757	C7	C2	C8	109.162
C7	C2	H10	109.778	C7	C5	H15	110.798
C7	C5	H16	110.757	C8	C2	H10	109.778
C8	C4	H13	110.798	C8	C4	H14	110.757
H11	C3	H12	106.434	H13	C4	H14	106.434
H15	C5	H16	106.434	H17	C6	H18	106.434
H19	C7	H20	106.434	H21	C8	H22	106.434

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.130
2	C	-0.130
3	C	-0.231
4	C	-0.231
5	C	-0.231
6	C	-0.231
7	C	-0.231
8	C	-0.231
9	H	0.109
10	H	0.109
11	H	0.119
12	H	0.118
13	H	0.119
14	H	0.118
15	H	0.119
16	H	0.118
17	H	0.119
18	H	0.118
19	H	0.119
20	H	0.118
21	H	0.119
22	H	0.118

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	-51.019	0.000	0.000
y	0.000	-51.019	0.000
z	0.000	0.000	-51.174

Traceless
	x	y	z
x	0.078	0.000	0.000
y	0.000	0.078	0.000
z	0.000	0.000	-0.155

Polar
3z²-r²	-0.310
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	11.506	0.000	0.000
y	0.000	11.505	0.000
z	0.000	0.000	11.502

<r²> (average value of r²) Å²

<r²>	231.872
(<r²>)^1/2	15.227

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G**

States and conformations

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