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	-1072.236561
Energy at 298.15K	-1072.245512
Nuclear repulsion energy	321.040411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3132	3010	0.00
2	A_g	3075	2956	0.00
3	A_g	1541	1481	0.00
4	A_g	1526	1467	0.00
5	A_g	1399	1344	0.00
6	A_g	1301	1251	0.00
7	A_g	1086	1044	0.00
8	A_g	1018	979	0.00
9	A_g	708	681	0.00
10	A_g	329	317	0.00
11	A_g	214	205	0.00
12	A_u	3208	3084	10.04
13	A_u	3138	3016	10.53
14	A_u	1359	1306	2.04
15	A_u	1147	1103	0.85
16	A_u	908	873	1.34
17	A_u	766	737	10.01
18	A_u	108	104	2.09
19	A_u	55	53	6.95
20	B_g	3206	3082	0.00
21	B_g	3115	2995	0.00
22	B_g	1370	1317	0.00
23	B_g	1281	1231	0.00
24	B_g	1064	1023	0.00
25	B_g	796	765	0.00
26	B_g	148	142	0.00
27	B_u	3133	3011	18.91
28	B_u	3084	2964	11.06
29	B_u	1551	1491	18.09
30	B_u	1524	1465	4.68
31	B_u	1367	1314	65.55
32	B_u	1266	1217	12.23
33	B_u	1034	994	29.74
34	B_u	687	661	80.57
35	B_u	406	390	25.03
36	B_u	99	95	6.78

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.406	-3.189	0.000
Cl2	-1.406	3.189	0.000
C3	-1.428	1.295	0.000
C4	1.428	-1.295	0.000
C5	0.000	0.774	0.000
C6	0.000	-0.774	0.000
H7	-1.980	1.019	0.899
H8	-1.980	1.019	-0.899
H9	1.980	-1.019	-0.899
H10	1.980	-1.019	0.899
H11	0.523	1.150	-0.887
H12	-0.523	-1.150	-0.887
H13	-0.523	-1.150	0.887
H14	0.523	1.150	0.887

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.9694	5.3037	1.8942	4.2041	2.7944	5.4747	5.4747	2.4181	2.4181	4.5155	2.9432	2.9432	4.5155
Cl2	6.9694		1.8942	5.3037	2.7944	4.2041	2.4181	2.4181	5.4747	5.4747	2.9432	4.5155	4.5155	2.9432
C3	5.3037	1.8942		3.8551	1.5202	2.5132	1.0905	1.0905	4.2160	4.2160	2.1481	2.7536	2.7536	2.1481
C4	1.8942	5.3037	3.8551		2.5132	1.5202	4.2160	4.2160	1.0905	1.0905	2.7536	2.1481	2.1481	2.7536
C5	4.2041	2.7944	1.5202	2.5132		1.5470	2.1884	2.1884	2.8179	2.8179	1.0964	2.1817	2.1817	1.0964
C6	2.7944	4.2041	2.5132	1.5202	1.5470		2.8179	2.8179	2.1884	2.1884	2.1817	1.0964	1.0964	2.1817
H7	5.4747	2.4181	1.0905	4.2160	2.1884	2.8179		1.7983	4.8027	4.4533	3.0777	3.1651	2.6127	2.5061
H8	5.4747	2.4181	1.0905	4.2160	2.1884	2.8179	1.7983		4.4533	4.8027	2.5061	2.6127	3.1651	3.0777
H9	2.4181	5.4747	4.2160	1.0905	2.8179	2.1884	4.8027	4.4533		1.7983	2.6127	2.5061	3.0777	3.1651
H10	2.4181	5.4747	4.2160	1.0905	2.8179	2.1884	4.4533	4.8027	1.7983		3.1651	3.0777	2.5061	2.6127
H11	4.5155	2.9432	2.1481	2.7536	1.0964	2.1817	3.0777	2.5061	2.6127	3.1651		2.5262	3.0872	1.7747
H12	2.9432	4.5155	2.7536	2.1481	2.1817	1.0964	3.1651	2.6127	2.5061	3.0777	2.5262		1.7747	3.0872
H13	2.9432	4.5155	2.7536	2.1481	2.1817	1.0964	2.6127	3.1651	3.0777	2.5061	3.0872	1.7747		2.5262
H14	4.5155	2.9432	2.1481	2.7536	1.0964	2.1817	2.5061	3.0777	3.1651	2.6127	1.7747	3.0872	2.5262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	109.362	Cl1	C4	H9	105.011
Cl1	C4	H10	105.011	Cl2	C3	C5	109.362
Cl2	C3	H7	105.011	Cl2	C3	H8	105.011
C3	C5	C6	110.042	C3	C5	H11	109.280
C3	C5	H14	109.280	C4	C6	C5	110.042
C4	C6	H12	109.280	C4	C6	H13	109.280
C5	C3	H7	112.872	C5	C3	H8	112.872
C5	C6	H12	110.076	C5	C6	H13	110.076
C6	C4	H9	112.872	C6	C4	H10	112.872
C6	C5	H11	110.076	C6	C5	H14	110.076
H7	C3	H8	111.092	H9	C4	H10	111.092
H11	C5	H14	108.051	H12	C6	H13	108.051

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

using model chemistry: B3PW91/3-21G

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
1	Cl	-0.048
2	Cl	-0.048
3	C	-0.574
4	C	-0.574
5	C	-0.427
6	C	-0.427
7	H	0.278
8	H	0.278
9	H	0.278
10	H	0.278
11	H	0.247
12	H	0.247
13	H	0.247
14	H	0.247

<r²>	533.630
(<r²>)^1/2	23.100

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

using model chemistry: B3PW91/3-21G

States and conformations

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