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	-234.558861
Energy at 298.15K	-234.569935
Nuclear repulsion energy	234.704411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3081	28.84
2	A	3194	3056	9.41
3	A	3126	2991	51.64
4	A	3123	2988	24.14
5	A	3119	2984	26.90
6	A	3081	2947	41.04
7	A	3058	2926	25.57
8	A	3047	2915	28.18
9	A	3027	2896	45.92
10	A	2994	2864	33.51
11	A	1707	1633	1.02
12	A	1527	1461	3.37
13	A	1523	1457	4.27
14	A	1523	1457	2.92
15	A	1506	1440	0.99
16	A	1431	1370	2.31
17	A	1406	1345	4.78
18	A	1356	1297	1.03
19	A	1344	1286	0.57
20	A	1328	1271	3.55
21	A	1309	1253	1.20
22	A	1243	1189	0.73
23	A	1215	1162	0.29
24	A	1155	1105	0.64
25	A	1130	1081	4.09
26	A	1116	1068	4.09
27	A	1082	1035	2.18
28	A	1015	971	1.97
29	A	982	940	0.80
30	A	968	926	1.51
31	A	960	918	0.56
32	A	924	884	3.02
33	A	864	827	1.81
34	A	834	798	1.45
35	A	761	728	1.91
36	A	743	711	29.36
37	A	586	561	4.85
38	A	497	475	2.61
39	A	341	327	0.04
40	A	285	273	0.15
41	A	241	230	0.04
42	A	117	112	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	-0.294	2.217	0.106
C2	0.101	1.203	0.093
H3	2.167	1.582	-0.384
C4	1.370	0.876	-0.160
H5	2.149	-0.837	0.890
H6	2.203	-1.021	-0.858
C7	1.601	-0.609	-0.038
H8	0.061	-2.054	0.634
H9	-0.119	-1.483	-1.027
C10	0.165	-1.175	-0.012
H11	-0.903	-0.036	1.515
C12	-0.749	-0.003	0.422
H13	-2.735	0.839	0.083
H14	-2.677	-0.928	0.002
H15	-2.029	0.042	-1.335
C16	-2.125	-0.012	-0.243

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16
H1		1.0880	2.5885	2.1538	3.9886	4.2011	3.4053	4.3173	3.8729	3.4248	2.7255	2.2874	2.8023	3.9465	3.1329	2.9056
C2	1.0880		2.1534	1.3347	2.9984	3.2045	2.3559	3.3016	2.9184	2.3815	2.1365	1.5119	2.8593	3.5024	2.8154	2.5590
H3	2.5885	2.1534		1.0874	2.7337	2.6461	2.2886	4.3227	3.8768	3.4272	3.9554	3.4152	4.9793	5.4686	4.5697	4.5807
C4	2.1538	1.3347	1.0874		2.1549	2.1863	1.5076	3.3058	2.9211	2.3838	2.9673	2.3673	4.1123	4.4337	3.6922	3.6077
H5	3.9886	2.9984	2.7337	2.1549		1.7583	1.1012	2.4300	3.0384	2.2051	3.2167	3.0519	5.2259	4.9073	4.8145	4.4982
H6	4.2011	3.2045	2.6461	2.1863	1.7583		1.0976	2.8070	2.3730	2.2118	4.0307	3.3751	5.3595	4.9553	4.3895	4.4865
C7	3.4053	2.3559	2.2886	1.5076	1.1012	1.0976		2.2162	2.1680	1.5441	3.0017	2.4706	4.5729	4.2899	3.9098	3.7797
H8	4.3173	3.3016	4.3227	3.3058	2.4300	2.8070	2.2162		1.7650	1.0951	2.4033	2.2153	4.0605	3.0267	3.5549	3.1173
H9	3.8729	2.9184	3.8768	2.9211	3.0384	2.3730	2.1680	1.7650		1.0978	3.0274	2.1650	3.6694	2.8119	2.4638	2.6080
C10	3.4248	2.3815	3.4272	2.3838	2.2051	2.2118	1.5441	1.0951	1.0978		2.1836	1.5489	3.5320	2.8524	2.8368	2.5792
H11	2.7255	2.1365	3.9554	2.9673	3.2167	4.0307	3.0017	2.4033	3.0274	2.1836		1.1034	2.4839	2.4958	3.0647	2.1413
C12	2.2874	1.5119	3.4152	2.3673	3.0519	3.3751	2.4706	2.2153	2.1650	1.5489	1.1034		2.1831	2.1790	2.1744	1.5288
H13	2.8023	2.8593	4.9793	4.1123	5.2259	5.3595	4.5729	4.0605	3.6694	3.5320	2.4839	2.1831		1.7700	1.7727	1.0967
H14	3.9465	3.5024	5.4686	4.4337	4.9073	4.9553	4.2899	3.0267	2.8119	2.8524	2.4958	2.1790	1.7700		1.7737	1.0967
H15	3.1329	2.8154	4.5697	3.6922	4.8145	4.3895	3.9098	3.5549	2.4638	2.8368	3.0647	2.1744	1.7727	1.7737		1.0968
C16	2.9056	2.5590	4.5807	3.6077	4.4982	4.4865	3.7797	3.1173	2.6080	2.5792	2.1413	1.5288	1.0967	1.0967	1.0968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	125.187	H1	C2	C12	122.396
C2	C4	H3	125.200	C2	C4	C7	111.814
C2	C12	C10	102.163	C2	C12	H11	108.546
C2	C12	C16	114.613	H3	C4	C7	122.928
C4	C2	C12	112.377	C4	C7	H5	110.416
C4	C7	H6	113.172	C4	C7	C10	102.720
H5	C7	H6	106.201	H5	C7	C10	111.852
H6	C7	C10	112.611	C7	C10	H8	113.121
C7	C10	H9	109.131	C7	C10	C12	106.027
H8	C10	H9	107.194	H8	C10	C12	112.697
H9	C10	C12	108.573	C10	C12	H11	109.688
C10	C12	C16	113.864	H11	C12	C16	107.777
C12	C16	H13	111.448	C12	C16	H14	111.114
C12	C16	H15	110.745	H13	C16	H14	107.608
H13	C16	H15	107.839	H14	C16	H15	107.928

All results from a given calculation for C₆H₁₀ (Cyclopentene, 3-methyl-)

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.150	0.163
2	C	-0.122	-0.375
3	H	0.153	0.114
4	C	-0.145	-0.120
5	H	0.169	0.048
6	H	0.166	0.050
7	C	-0.357	-0.057
8	H	0.160	0.030
9	H	0.166	0.063
10	C	-0.333	-0.155
11	H	0.162	-0.016
12	C	-0.155	0.415
13	H	0.164	0.132
14	H	0.166	0.110
15	H	0.168	0.141
16	C	-0.513	-0.543

	x	y	z	Total
	-0.001	-0.132	0.116	0.176
CHELPG
AIM
ESP	0.010	-0.117	0.103	0.156

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	164.415
(<r²>)^1/2	12.822

All results from a given calculation for C6H10 (Cyclopentene, 3-methyl-)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (Cyclopentene, 3-methyl-)