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	-194.230437
Energy at 298.15K	-194.238767
Nuclear repulsion energy	165.902048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3053	31.26
2	A'	3146	3036	6.84
3	A'	3119	3010	15.64
4	A'	3105	2996	33.00
5	A'	3077	2969	1.11
6	A'	1759	1697	15.29
7	A'	1543	1489	0.44
8	A'	1517	1464	0.63
9	A'	1496	1444	0.88
10	A'	1273	1229	0.17
11	A'	1252	1208	0.06
12	A'	1097	1058	0.29
13	A'	944	911	1.73
14	A'	937	904	49.86
15	A'	857	827	0.07
16	A'	742	716	2.87
17	A'	675	651	0.89
18	A'	374	361	7.79
19	A'	32	30	0.02
20	A"	3221	3108	11.69
21	A"	3124	3014	1.54
22	A"	3072	2964	39.33
23	A"	1508	1455	5.47
24	A"	1292	1247	0.63
25	A"	1264	1220	0.59
26	A"	1254	1210	0.81
27	A"	1202	1160	5.42
28	A"	1088	1050	0.02
29	A"	910	878	0.20
30	A"	891	859	1.94
31	A"	825	796	0.02
32	A"	638	616	0.02
33	A"	361	349	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.057	-0.433	1.114
C2	0.057	-0.433	-1.114
C3	0.000	0.632	0.000
C4	-0.012	-1.553	0.000
C5	-0.103	1.953	0.000
H6	-0.784	-0.418	1.813
H7	-0.784	-0.418	-1.813
H8	0.999	-0.429	1.671
H9	0.999	-0.429	-1.671
H10	-0.147	2.521	0.925
H11	-0.147	2.521	-0.925
H12	0.826	-2.251	0.000
H13	-0.956	-2.100	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.2285	1.5423	1.5816	2.6378	1.0935	3.0456	1.0945	2.9404	2.9668	3.5950	2.2673	2.2466
C2	2.2285		1.5423	1.5816	2.6378	3.0456	1.0935	2.9404	1.0945	3.5950	2.9668	2.2673	2.2466
C3	1.5423	1.5423		2.1853	1.3247	2.2370	2.2370	2.2173	2.2173	2.1082	2.1082	2.9994	2.8946
C4	1.5816	1.5816	2.1853		3.5071	2.2742	2.2742	2.2536	2.2536	4.1799	4.1799	1.0908	1.0912
C5	2.6378	2.6378	1.3247	3.5071		3.0612	3.0612	3.1111	3.1111	1.0863	1.0863	4.3055	4.1416
H6	1.0935	3.0456	2.2370	2.2742	3.0612		3.6259	1.7889	3.9139	3.1354	4.0666	3.0400	2.4791
H7	3.0456	1.0935	2.2370	2.2742	3.0612	3.6259		3.9139	1.7889	4.0666	3.1354	3.0400	2.4791
H8	1.0945	2.9404	2.2173	2.2536	3.1111	1.7889	3.9139		3.3423	3.2516	4.0932	2.4787	3.0673
H9	2.9404	1.0945	2.2173	2.2536	3.1111	3.9139	1.7889	3.3423		4.0932	3.2516	2.4787	3.0673
H10	2.9668	3.5950	2.1082	4.1799	1.0863	3.1354	4.0666	3.2516	4.0932		1.8495	4.9575	4.7814
H11	3.5950	2.9668	2.1082	4.1799	1.0863	4.0666	3.1354	4.0932	3.2516	1.8495		4.9575	4.7814
H12	2.2673	2.2673	2.9994	1.0908	4.3055	3.0400	3.0400	2.4787	2.4787	4.9575	4.9575		1.7889
H13	2.2466	2.2466	2.8946	1.0912	4.1416	2.4791	2.4791	3.0673	3.0673	4.7814	4.7814	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	92.514	C1	C3	C5	133.727
C1	C4	C2	89.578	C1	C4	H12	114.835
C1	C4	H13	113.113	C2	C3	C5	133.727
C2	C4	H12	114.835	C2	C4	H13	113.113
C3	C1	C4	88.770	C3	C1	H6	115.077
C3	C1	H8	113.380	C3	C2	C4	88.770
C3	C2	H7	115.077	C3	C2	H9	113.380
C3	C5	H10	121.645	C3	C5	H11	121.645
C4	C1	H6	115.241	C4	C1	H8	113.476
C4	C2	H7	115.241	C4	C2	H9	113.476
H6	C1	H8	109.693	H7	C2	H9	109.693
H10	C5	H11	116.710	H12	C4	H13	110.133

All results from a given calculation for C₅H₈ (Cyclobutane, methylene-)

using model chemistry: B3LYP/3-21G

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	C	-0.377	-0.045
2	C	-0.377	-0.045
3	C	0.043	0.160
4	C	-0.397	-0.238
5	C	-0.457	-0.635
6	H	0.202	0.050
7	H	0.202	0.050
8	H	0.207	0.050
9	H	0.207	0.050
10	H	0.179	0.217
11	H	0.179	0.217
12	H	0.191	0.085
13	H	0.197	0.084

	x	y	z	Total
	0.025	-0.434	0.000	0.435
CHELPG
AIM
ESP	0.050	-0.438	0.000	0.440

	x	y	z
x	9.220	0.001	0.133
y	0.001	6.922	-0.000
z	0.133	-0.000	4.855

<r²>	118.234
(<r²>)^1/2	10.874

All results from a given calculation for C5H8 (Cyclobutane, methylene-)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₈ (Cyclobutane, methylene-)