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	-616.715610
Energy at 298.15K	-616.722517
Nuclear repulsion energy	213.629944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3037	20.77
2	A'	3160	3023	2.19
3	A'	3149	3013	12.20
4	A'	3057	2924	20.24
5	A'	3049	2917	26.14
6	A'	1763	1687	12.34
7	A'	1517	1451	9.58
8	A'	1507	1442	0.93
9	A'	1439	1376	2.47
10	A'	1434	1372	3.63
11	A'	1332	1274	26.79
12	A'	1178	1127	30.69
13	A'	1120	1071	4.26
14	A'	1050	1004	18.08
15	A'	920	880	29.62
16	A'	618	591	27.53
17	A'	529	506	0.28
18	A'	344	329	0.57
19	A'	235	225	1.43
20	A"	3124	2988	11.79
21	A"	3103	2968	18.65
22	A"	1510	1444	7.34
23	A"	1494	1429	10.30
24	A"	1081	1035	1.23
25	A"	1065	1019	0.79
26	A"	826	790	13.48
27	A"	478	457	1.33
28	A"	253	242	1.93
29	A"	194	186	1.76
30	A"	117	112	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	0.328	2.637	0.000
Cl2	-1.289	-0.677	0.000
C3	1.856	-1.221	0.000
C4	-0.509	1.931	0.000
H5	-1.130	2.126	0.883
H6	-1.130	2.126	-0.883
C7	0.000	0.526	0.000
C8	1.284	0.159	0.000
H9	2.000	0.981	0.000
H10	1.077	-1.987	0.000
H11	2.492	-1.376	-0.881
H12	2.492	-1.376	0.881

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.6866	4.1489	1.0945	1.7789	1.7789	2.1364	2.6559	2.3529	4.6842	4.6435	4.6435
Cl2	3.6866		3.1913	2.7221	2.9425	2.9425	1.7625	2.7048	3.6829	2.7050	3.9448	3.9448
C3	4.1489	3.1913		3.9406	4.5705	4.5705	2.5481	1.4933	2.2065	1.0924	1.0979	1.0979
C4	1.0945	2.7221	3.9406		1.0965	1.0965	1.4953	2.5214	2.6829	4.2277	4.5524	4.5524
H5	1.7789	2.9425	4.5705	1.0965		1.7662	2.1485	3.2361	3.4470	4.7504	5.3376	5.0377
H6	1.7789	2.9425	4.5705	1.0965	1.7662		2.1485	3.2361	3.4470	4.7504	5.0377	5.3376
C7	2.1364	1.7625	2.5481	1.4953	2.1485	2.1485		1.3351	2.0510	2.7340	3.2562	3.2562
C8	2.6559	2.7048	1.4933	2.5214	3.2361	3.2361	1.3351		1.0905	2.1558	2.1429	2.1429
H9	2.3529	3.6829	2.2065	2.6829	3.4470	3.4470	2.0510	1.0905		3.1084	2.5642	2.5642
H10	4.6842	2.7050	1.0924	4.2277	4.7504	4.7504	2.7340	2.1558	3.1084		1.7751	1.7751
H11	4.6435	3.9448	1.0979	4.5524	5.3376	5.0377	3.2562	2.1429	2.5642	1.7751		1.7620
H12	4.6435	3.9448	1.0979	4.5524	5.0377	5.3376	3.2562	2.1429	2.5642	1.7751	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.568	H1	C4	H6	108.568
H1	C4	C7	110.200	Cl2	C7	C4	113.093
Cl2	C7	C8	121.046	C3	C8	C7	128.469
C3	C8	H9	116.435	C4	C7	C8	125.861
H5	C4	H6	107.297	H5	C4	C7	111.054
H6	C4	C7	111.054	C7	C8	H9	115.096
C8	C3	H10	112.046	C8	C3	H11	110.659
C8	C3	H12	110.659	H10	C3	H11	108.279
H10	C3	H12	108.279	H11	C3	H12	106.727

All results from a given calculation for CH₃CClCHCH₃ (2-Butene, 2-chloro-, (Z)-)

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	0.186	0.148
2	Cl	-0.034	-0.116
3	C	-0.560	-0.334
4	C	-0.547	-0.474
5	H	0.198	0.158
6	H	0.198	0.158
7	C	-0.057	0.070
8	C	-0.123	-0.061
9	H	0.168	0.114
10	H	0.203	0.110
11	H	0.185	0.113
12	H	0.185	0.113

	x	y	z	Total
	1.408	1.120	0.000	1.799
CHELPG
AIM
ESP	1.419	1.165	0.000	1.836

<r²>	172.360
(<r²>)^1/2	13.129

All results from a given calculation for CH3CClCHCH3 (2-Butene, 2-chloro-, (Z)-)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CH₃CClCHCH₃ (2-Butene, 2-chloro-, (Z)-)