CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - 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
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-234.592467
Energy at 298.15K	-234.604120
Nuclear repulsion energy	235.566169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3057	55.96
2	A	3078	2961	60.12
3	A	3050	2934	1.45
4	A	3027	2912	18.37
5	A	3001	2887	0.04
6	A	1738	1672	2.11
7	A	1546	1488	1.81
8	A	1525	1467	0.06
9	A	1415	1361	0.03
10	A	1390	1337	0.47
11	A	1296	1247	0.57
12	A	1278	1230	0.11
13	A	1190	1145	0.02
14	A	1128	1085	0.04
15	A	1092	1050	0.15
16	A	1022	983	0.00
17	A	921	886	1.15
18	A	850	818	1.08
19	A	830	799	0.14
20	A	513	494	0.04
21	A	405	390	0.01
22	A	281	271	0.08
23	B	3151	3031	11.24
24	B	3084	2967	71.70
25	B	3049	2933	105.51
26	B	3029	2914	11.28
27	B	3001	2887	71.76
28	B	1542	1483	5.01
29	B	1531	1473	5.85
30	B	1454	1398	0.43
31	B	1402	1349	0.88
32	B	1389	1336	2.85
33	B	1316	1266	1.44
34	B	1191	1145	4.17
35	B	1077	1036	2.37
36	B	1040	1000	1.43
37	B	962	926	3.97
38	B	890	856	5.18
39	B	748	720	9.12
40	B	674	648	26.48
41	B	470	452	1.38
42	B	166	160	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.671	1.310
C2	0.008	0.671	1.310
C3	0.000	1.508	0.049
C4	0.000	-1.508	0.049
C5	-0.371	0.675	-1.196
C6	0.371	-0.675	-1.196
H7	-0.023	-1.209	2.256
H8	0.023	1.209	2.256
H9	0.991	1.970	-0.092
H10	-0.991	-1.970	-0.092
H11	-0.703	2.345	0.164
H12	0.703	-2.345	0.164
H13	-1.455	0.489	-1.197
H14	1.455	-0.489	-1.197
H15	-0.145	1.240	-2.109
H16	0.145	-1.240	-2.109

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3416	2.5171	1.5134	2.8673	2.5339	1.0891	2.1050	3.1525	2.1498	3.3005	2.1498	3.1179	2.9075	3.9189	3.4693
C2	1.3416		1.5134	2.5171	2.5339	2.8673	2.1050	1.0891	2.1498	3.1525	2.1498	3.3005	2.9075	3.1179	3.4693	3.9189
C3	2.5171	1.5134		3.0158	1.5428	2.5403	3.5008	2.2274	1.1026	3.6195	1.0994	3.9186	2.1693	2.7669	2.1796	3.4969
C4	1.5134	2.5171	3.0158		2.5403	1.5428	2.2274	3.5008	3.6195	1.1026	3.9186	1.0994	2.7669	2.1693	3.4969	2.1796
C5	2.8673	2.5339	1.5428	2.5403		1.5410	3.9482	3.5151	2.1794	2.9329	2.1793	3.4825	1.0997	2.1654	1.0973	2.1835
C6	2.5339	2.8673	2.5403	1.5428	1.5410		3.5151	3.9482	2.9329	2.1794	3.4825	2.1793	2.1654	1.0997	2.1835	1.0973
H7	1.0891	2.1050	3.5008	2.2274	3.9482	3.5151		2.4190	4.0809	2.6517	4.1803	2.4888	4.1057	3.8242	5.0069	4.3687
H8	2.1050	1.0891	2.2274	3.5008	3.5151	3.9482	2.4190		2.6517	4.0809	2.4888	4.1803	3.8242	4.1057	4.3687	5.0069
H9	3.1525	2.1498	1.1026	3.6195	2.1794	2.9329	4.0809	2.6517		4.4111	1.7536	4.3331	3.0652	2.7356	2.4274	3.8844
H10	2.1498	3.1525	3.6195	1.1026	2.9329	2.1794	2.6517	4.0809	4.4111		4.3331	1.7536	2.7356	3.0652	3.8844	2.4274
H11	3.3005	2.1498	1.0994	3.9186	2.1793	3.4825	4.1803	2.4888	1.7536	4.3331		4.8970	2.4215	3.8133	2.5889	4.3290
H12	2.1498	3.3005	3.9186	1.0994	3.4825	2.1793	2.4888	4.1803	4.3331	1.7536	4.8970		3.8133	2.4215	4.3290	2.5889
H13	3.1179	2.9075	2.1693	2.7669	1.0997	2.1654	4.1057	3.8242	3.0652	2.7356	2.4215	3.8133		3.0695	1.7641	2.5259
H14	2.9075	3.1179	2.7669	2.1693	2.1654	1.0997	3.8242	4.1057	2.7356	3.0652	3.8133	2.4215	3.0695		2.5259	1.7641
H15	3.9189	3.4693	2.1796	3.4969	1.0973	2.1835	5.0069	4.3687	2.4274	3.8844	2.5889	4.3290	1.7641	2.5259		2.4963
H16	3.4693	3.9189	3.4969	2.1796	2.1835	1.0973	4.3687	5.0069	3.8844	2.4274	4.3290	2.5889	2.5259	1.7641	2.4963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.578	C1	C2	H8	119.646
C1	C4	C6	112.011	C1	C4	H10	109.526
C1	C4	H12	109.713	C2	C1	C4	123.578
C2	C1	H7	119.646	C2	C3	C5	112.011
C2	C3	H9	109.526	C2	C3	H11	109.713
C3	C2	H8	116.775	C3	C5	C6	110.929
C3	C5	H13	109.210	C3	C5	H15	110.151
C4	C1	H7	116.775	C4	C6	C5	110.929
C4	C6	H14	109.210	C4	C6	H16	110.151
C5	C3	H9	109.824	C5	C3	H11	109.998
C5	C6	H14	109.033	C5	C6	H16	110.584
C6	C4	H10	109.824	C6	C4	H12	109.998
C6	C5	H13	109.033	C6	C5	H15	110.584
H9	C3	H11	105.566	H10	C4	H12	105.566
H13	C5	H15	106.830	H14	C6	H16	106.830

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: B3LYP/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

Number	Element	Mulliken
1	C	-0.092
2	C	-0.092
3	C	-0.289
4	C	-0.289
5	C	-0.246
6	C	-0.246
7	H	0.110
8	H	0.110
9	H	0.137
10	H	0.137
11	H	0.131
12	H	0.131
13	H	0.129
14	H	0.129
15	H	0.121
16	H	0.121

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)