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	-234.313272
Energy at 298.15K	-234.324655
HF Energy	-234.313272
Nuclear repulsion energy	235.508505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	3050	48.25
2	A	3019	2969	48.02
3	A	2986	2937	1.61
4	A	2966	2917	17.79
5	A	2937	2889	0.01
6	A	1688	1660	3.15
7	A	1478	1453	1.49
8	A	1450	1426	0.00
9	A	1354	1332	0.70
10	A	1346	1324	0.30
11	A	1243	1222	0.69
12	A	1222	1201	0.26
13	A	1131	1113	0.00
14	A	1067	1049	0.01
15	A	1062	1045	0.09
16	A	956	940	0.02
17	A	905	890	0.56
18	A	822	809	0.00
19	A	806	792	1.39
20	A	487	479	0.04
21	A	387	381	0.00
22	A	270	266	0.10
23	B	3078	3027	9.81
24	B	3023	2973	52.36
25	B	2986	2937	91.07
26	B	2970	2921	9.59
27	B	2937	2889	65.29
28	B	1468	1443	4.34
29	B	1457	1433	5.78
30	B	1391	1368	0.51
31	B	1342	1320	2.30
32	B	1316	1294	1.20
33	B	1266	1245	1.56
34	B	1134	1115	3.60
35	B	1037	1020	4.47
36	B	992	975	0.97
37	B	910	895	3.18
38	B	878	864	5.04
39	B	710	698	6.80
40	B	633	623	23.06
41	B	442	435	1.50
42	B	163	160	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.112	-0.664	1.312
C2	0.112	0.664	1.312
C3	0.244	1.483	0.051
C4	-0.244	-1.483	0.051
C5	-0.244	0.728	-1.199
C6	0.244	-0.728	-1.199
H7	-0.212	-1.202	2.265
H8	0.212	1.202	2.265
H9	1.308	1.779	-0.080
H10	-1.308	-1.779	-0.080
H11	-0.310	2.437	0.161
H12	0.310	-2.437	0.161
H13	-1.352	0.737	-1.221
H14	1.352	-0.737	-1.221
H15	0.091	1.250	-2.115
H16	-0.091	-1.250	-2.115

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.3465	2.5155	1.5098	2.8739	2.5368	1.0986	2.1199	3.1501	2.1476	3.3138	2.1560	3.1491	2.9267	3.9304	3.4768
C2	1.3465		1.5098	2.5155	2.5368	2.8739	2.1199	1.0986	2.1476	3.1501	2.1560	3.3138	2.9267	3.1491	3.4768	3.9304
C3	2.5155	1.5098		3.0065	1.5396	2.5401	3.5100	2.2317	1.1119	3.6154	1.1081	3.9224	2.1731	2.7883	2.1837	3.5033
C4	1.5098	2.5155	3.0065		2.5401	1.5396	2.2317	3.5100	3.6154	1.1119	3.9224	1.1081	2.7883	2.1731	3.5033	2.1837
C5	2.8739	2.5368	1.5396	2.5401		1.5357	3.9650	3.5253	2.1829	2.9446	2.1844	3.4887	1.1081	2.1663	1.1063	2.1851
C6	2.5368	2.8739	2.5401	1.5396	1.5357		3.5253	3.9650	2.9446	2.1829	3.4887	2.1844	2.1663	1.1081	2.1851	1.1063
H7	1.0986	2.1199	3.5100	2.2317	3.9650	3.5253		2.4413	4.0861	2.6516	4.2049	2.4950	4.1484	3.8487	5.0283	4.3814
H8	2.1199	1.0986	2.2317	3.5100	3.5253	3.9650	2.4413		2.6516	4.0861	2.4950	4.2049	3.8487	4.1484	4.3814	5.0283
H9	3.1501	2.1476	1.1119	3.6154	2.1829	2.9446	4.0861	2.6516		4.4167	1.7623	4.3397	3.0761	2.7634	2.4292	3.9083
H10	2.1476	3.1501	3.6154	1.1119	2.9446	2.1829	2.6516	4.0861	4.4167		4.3397	1.7623	2.7634	3.0761	3.9083	2.4292
H11	3.3138	2.1560	1.1081	3.9224	2.1844	3.4887	4.2049	2.4950	1.7623	4.3397		4.9132	2.4260	3.8395	2.5973	4.3378
H12	2.1560	3.3138	3.9224	1.1081	3.4887	2.1844	2.4950	4.2049	4.3397	1.7623	4.9132		3.8395	2.4260	4.3378	2.5973
H13	3.1491	2.9267	2.1731	2.7883	1.1081	2.1663	4.1484	3.8487	3.0761	2.7634	2.4260	3.8395		3.0792	1.7732	2.5168
H14	2.9267	3.1491	2.7883	2.1731	2.1663	1.1081	3.8487	4.1484	2.7634	3.0761	3.8395	2.4260	3.0792		2.5168	1.7732
H15	3.9304	3.4768	2.1837	3.5033	1.1063	2.1851	5.0283	4.3814	2.4292	3.9083	2.5973	4.3378	1.7732	2.5168		2.5064
H16	3.4768	3.9304	3.5033	2.1837	2.1851	1.1063	4.3814	5.0283	3.9083	2.4292	4.3378	2.5973	2.5168	1.7732	2.5064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.348	C1	C2	H8	119.884
C1	C4	C6	112.585	C1	C4	H10	109.061
C1	C4	H12	109.933	C2	C1	C4	123.348
C2	C1	H7	119.884	C2	C3	C5	112.585
C2	C3	H9	109.061	C2	C3	H11	109.933
C3	C2	H8	116.768	C3	C5	C6	111.372
C3	C5	H13	109.237	C3	C5	H15	110.163
C4	C1	H7	116.768	C4	C6	C5	111.372
C4	C6	H14	109.237	C4	C6	H16	110.163
C5	C3	H9	109.779	C5	C3	H11	110.118
C5	C6	H14	108.978	C5	C6	H16	110.544
C6	C4	H10	109.779	C6	C4	H12	110.118
C6	C5	H13	108.978	C6	C5	H15	110.544
H9	C3	H11	105.089	H10	C4	H12	105.089
H13	C5	H15	106.407	H14	C6	H16	106.407

All results from a given calculation for C₆H₁₀ (cyclohexene)

using model chemistry: PBEPBEultrafine/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	-0.109
2	C	-0.109
3	C	-0.330
4	C	-0.330
5	C	-0.294
6	C	-0.294
7	H	0.126
8	H	0.126
9	H	0.158
10	H	0.158
11	H	0.154
12	H	0.154
13	H	0.151
14	H	0.151
15	H	0.144
16	H	0.144

	x	y	z	Total
	0.000	0.000	-0.262	0.262
CHELPG
AIM
ESP

	x	y	z
x	6.974	0.659	0.002
y	0.659	10.841	-0.001
z	0.002	-0.001	9.338

<r²>	155.470
(<r²>)^1/2	12.469

All results from a given calculation for C6H10 (cyclohexene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (cyclohexene)