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	-1077.583913
Energy at 298.15K	-1077.592754
Nuclear repulsion energy	319.363142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3120	2999	0.00
2	A_g	3057	2939	0.00
3	A_g	1523	1464	0.00
4	A_g	1504	1446	0.00
5	A_g	1401	1347	0.00
6	A_g	1308	1257	0.00
7	A_g	1103	1061	0.00
8	A_g	1035	995	0.00
9	A_g	696	669	0.00
10	A_g	323	311	0.00
11	A_g	210	202	0.00
12	A_u	3203	3079	48.32
13	A_u	3127	3006	34.73
14	A_u	1322	1271	2.69
15	A_u	1120	1076	0.69
16	A_u	913	878	1.15
17	A_u	773	743	12.05
18	A_u	94	90	1.26
19	A_u	51	49	6.62
20	B_g	3201	3077	0.00
21	B_g	3103	2983	0.00
22	B_g	1333	1281	0.00
23	B_g	1264	1215	0.00
24	B_g	1066	1024	0.00
25	B_g	803	772	0.00
26	B_g	135	130	0.00
27	B_u	3121	3000	53.18
28	B_u	3064	2946	29.96
29	B_u	1535	1475	16.00
30	B_u	1503	1444	4.43
31	B_u	1365	1312	62.81
32	B_u	1269	1220	9.25
33	B_u	1053	1013	25.64
34	B_u	674	648	72.04
35	B_u	396	381	23.99
36	B_u	99	95	5.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.417	-3.214	0.000
Cl2	-1.417	3.214	0.000
C3	-1.429	1.318	0.000
C4	1.429	-1.318	0.000
C5	0.000	0.776	0.000
C6	0.000	-0.776	0.000
H7	-1.986	1.039	0.897
H8	-1.986	1.039	-0.897
H9	1.986	-1.039	-0.897
H10	1.986	-1.039	0.897
H11	0.532	1.153	-0.884
H12	-0.532	-1.153	-0.884
H13	-0.532	-1.153	0.884
H14	0.532	1.153	0.884

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		7.0241	5.3515	1.8952	4.2335	2.8197	5.5198	5.5198	2.4202	2.4202	4.5426	2.9703	2.9703	4.5426
Cl2	7.0241		1.8952	5.3515	2.8197	4.2335	2.4202	2.4202	5.5198	5.5198	2.9703	4.5426	4.5426	2.9703
C3	5.3515	1.8952		3.8888	1.5287	2.5354	1.0920	1.0920	4.2457	4.2457	2.1572	2.7742	2.7742	2.1572
C4	1.8952	5.3515	3.8888		2.5354	1.5287	4.2457	4.2457	1.0920	1.0920	2.7742	2.1572	2.1572	2.7742
C5	4.2335	2.8197	1.5287	2.5354		1.5515	2.1950	2.1950	2.8359	2.8359	1.0983	2.1875	2.1875	1.0983
C6	2.8197	4.2335	2.5354	1.5287	1.5515		2.8359	2.8359	2.1950	2.1950	2.1875	1.0983	1.0983	2.1875
H7	5.5198	2.4202	1.0920	4.2457	2.1950	2.8359		1.7936	4.8284	4.4829	3.0859	3.1766	2.6309	2.5206
H8	5.5198	2.4202	1.0920	4.2457	2.1950	2.8359	1.7936		4.4829	4.8284	2.5206	2.6309	3.1766	3.0859
H9	2.4202	5.5198	4.2457	1.0920	2.8359	2.1950	4.8284	4.4829		1.7936	2.6309	2.5206	3.0859	3.1766
H10	2.4202	5.5198	4.2457	1.0920	2.8359	2.1950	4.4829	4.8284	1.7936		3.1766	3.0859	2.5206	2.6309
H11	4.5426	2.9703	2.1572	2.7742	1.0983	2.1875	3.0859	2.5206	2.6309	3.1766		2.5404	3.0945	1.7671
H12	2.9703	4.5426	2.7742	2.1572	2.1875	1.0983	3.1766	2.6309	2.5206	3.0859	2.5404		1.7671	3.0945
H13	2.9703	4.5426	2.7742	2.1572	2.1875	1.0983	2.6309	3.1766	3.0859	2.5206	3.0945	1.7671		2.5404
H14	4.5426	2.9703	2.1572	2.7742	1.0983	2.1875	2.5206	3.0859	3.1766	2.6309	1.7671	3.0945	2.5404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	110.421	Cl1	C4	H9	105.024
Cl1	C4	H10	105.024	Cl2	C3	C5	110.421
Cl2	C3	H7	105.024	Cl2	C3	H8	105.024
C3	C5	C6	110.796	C3	C5	H11	109.310
C3	C5	H14	109.310	C4	C6	C5	110.796
C4	C6	H12	109.310	C4	C6	H13	109.310
C5	C3	H7	112.702	C5	C3	H8	112.702
C5	C6	H12	110.115	C5	C6	H13	110.115
C6	C4	H9	112.702	C6	C4	H10	112.702
C6	C5	H11	110.115	C6	C5	H14	110.115
H7	C3	H8	110.415	H9	C4	H10	110.415
H11	C5	H14	107.115	H12	C6	H13	107.115

All results from a given calculation for C₄H₈Cl₂ (1,4-Dichlorobutane)

using model chemistry: B3LYP/SDD

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	Cl	-0.090
2	Cl	-0.090
3	C	-0.538
4	C	-0.538
5	C	-0.270
6	C	-0.270
7	H	0.246
8	H	0.246
9	H	0.246
10	H	0.246
11	H	0.203
12	H	0.203
13	H	0.203
14	H	0.203

	x	y	z
x	7.194	-1.583	0.000
y	-1.583	13.253	0.000
z	0.000	0.000	6.041

<r²>	540.736
(<r²>)^1/2	23.254

All results from a given calculation for C4H8Cl2 (1,4-Dichlorobutane)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₄H₈Cl₂ (1,4-Dichlorobutane)