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	-195.117476
Energy at 298.15K	-195.126438
HF Energy	-195.117476
Nuclear repulsion energy	171.517885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3089	21.86
2	A'	3137	2995	37.40
3	A'	3098	2958	43.29
4	A'	3076	2937	14.81
5	A'	3034	2896	27.51
6	A'	1702	1625	3.72
7	A'	1508	1440	2.44
8	A'	1479	1412	2.46
9	A'	1338	1278	1.51
10	A'	1233	1178	2.01
11	A'	1131	1079	0.31
12	A'	1069	1021	8.76
13	A'	993	948	1.39
14	A'	925	883	0.69
15	A'	831	794	0.82
16	A'	716	684	43.59
17	A'	604	576	13.72
18	A'	155	148	0.30
19	A"	3210	3065	6.98
20	A"	3093	2953	29.08
21	A"	3035	2898	57.83
22	A"	1487	1419	2.83
23	A"	1388	1325	2.33
24	A"	1329	1269	0.35
25	A"	1306	1247	2.04
26	A"	1233	1177	0.01
27	A"	1153	1101	1.95
28	A"	1056	1008	2.20
29	A"	972	928	0.06
30	A"	933	891	11.25
31	A"	899	859	1.72
32	A"	781	746	0.34
33	A"	395	377	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	-1.199	0.000
C2	-0.068	-0.327	1.233
C3	-0.068	-0.327	-1.233
C4	-0.068	1.070	0.668
C5	-0.068	1.070	-0.668
H6	1.334	-1.430	0.000
H7	-0.275	-2.151	0.000
H8	-1.055	-0.569	1.653
H9	-1.055	-0.569	-1.653
H10	-0.106	1.958	1.294
H11	-0.106	1.958	-1.294
H12	0.657	-0.458	-2.044
H13	0.657	-0.458	2.044

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5456	1.5456	2.3882	2.3882	1.0952	1.0939	2.2061	2.2061	3.4313	3.4313	2.2095	2.2095
C2	1.5456		2.4653	1.5072	2.3590	2.1684	2.2106	1.0994	3.0592	2.2863	3.4070	3.3586	1.0962
C3	1.5456	2.4653		2.3590	1.5072	2.1684	2.2106	3.0592	1.0994	3.4070	2.2863	1.0962	3.3586
C4	2.3882	1.5072	2.3590		1.3358	2.9432	3.2958	2.1521	3.0079	1.0870	2.1538	3.1960	2.1803
C5	2.3882	2.3590	1.5072	1.3358		2.9432	3.2958	3.0079	2.1521	2.1538	1.0870	2.1803	3.1960
H6	1.0952	2.1684	2.1684	2.9432	2.9432		1.7633	3.0300	3.0300	3.9017	3.9017	2.3625	2.3625
H7	1.0939	2.2106	2.2106	3.2958	3.2958	1.7633		2.4169	2.4169	4.3108	4.3108	2.8131	2.8131
H8	2.2061	1.0994	3.0592	2.1521	3.0079	3.0300	2.4169		3.3059	2.7233	3.9966	4.0757	1.7597
H9	2.2061	3.0592	1.0994	3.0079	2.1521	3.0300	2.4169	3.3059		3.9966	2.7233	1.7597	4.0757
H10	3.4313	2.2863	3.4070	1.0870	2.1538	3.9017	4.3108	2.7233	3.9966		2.5881	4.1903	2.6417
H11	3.4313	3.4070	2.2863	2.1538	1.0870	3.9017	4.3108	3.9966	2.7233	2.5881		2.6417	4.1903
H12	2.2095	3.3586	1.0962	3.1960	2.1803	2.3625	2.8131	4.0757	1.7597	4.1903	2.6417		4.0880
H13	2.2095	1.0962	3.3586	2.1803	3.1960	2.3625	2.8131	1.7597	4.0757	2.6417	4.1903	4.0880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	102.933	C1	C2	H8	111.937
C1	C2	H13	112.404	C1	C3	C5	102.933
C1	C3	H9	111.937	C1	C3	H12	112.404
C2	C1	C3	105.791	C2	C1	H6	109.208
C2	C1	H7	112.634	C2	C4	C5	112.006
C2	C4	H10	122.774	C3	C1	H6	109.208
C3	C1	H7	112.634	C3	C5	C4	112.006
C3	C5	H11	122.774	C4	C2	H8	110.328
C4	C2	H13	112.800	C4	C5	H11	125.174
C5	C3	H9	110.328	C5	C3	H12	112.800
C5	C4	H10	125.174	H6	C1	H7	107.315
H8	C2	H13	106.547	H9	C3	H12	106.547

All results from a given calculation for C₅H₈ (Cyclopentene)

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

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	-0.361
2	C	-0.386
3	C	-0.386
4	C	-0.086
5	C	-0.086
6	H	0.174
7	H	0.161
8	H	0.171
9	H	0.171
10	H	0.149
11	H	0.149
12	H	0.165
13	H	0.165

	x	y	z	Total
	-0.085	-0.261	0.000	0.274
CHELPG
AIM
ESP

	x	y	z
x	6.666	-0.082	0.000
y	-0.082	8.311	0.000
z	0.000	0.000	9.747

<r²>	104.818
(<r²>)^1/2	10.238

All results from a given calculation for C5H8 (Cyclopentene)

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

States and conformations

All results from a given calculation for C₅H₈ (Cyclopentene)