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	-57.287465
Energy at 298.15K	-57.296352
Nuclear repulsion energy	126.300037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3070	2976	0.00
2	A_g	3026	2934	0.00
3	A_g	1501	1455	0.00
4	A_g	1497	1452	0.00
5	A_g	1397	1355	0.00
6	A_g	1295	1255	0.00
7	A_g	1070	1037	0.00
8	A_g	1017	985	0.00
9	A_g	738	715	0.00
10	A_g	323	313	0.00
11	A_g	216	209	0.00
12	A_u	3135	3039	52.85
13	A_u	3080	2986	27.21
14	A_u	1316	1276	1.72
15	A_u	1126	1091	2.31
16	A_u	897	870	0.63
17	A_u	740	718	4.12
18	A_u	95	92	1.13
19	A_u	55	54	5.41
20	B_g	3132	3037	0.00
21	B_g	3061	2967	0.00
22	B_g	1329	1289	0.00
23	B_g	1252	1214	0.00
24	B_g	1070	1038	0.00
25	B_g	776	752	0.00
26	B_g	143	138	0.00
27	B_u	3071	2977	66.45
28	B_u	3033	2940	26.07
29	B_u	1518	1472	6.38
30	B_u	1494	1449	0.63
31	B_u	1353	1312	76.16
32	B_u	1237	1199	18.12
33	B_u	1015	984	19.46
34	B_u	717	695	92.07
35	B_u	406	393	18.11
36	B_u	99	96	5.22

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.441	-3.159	0.000
Cl2	-1.441	3.159	0.000
C3	-1.433	1.325	0.000
C4	1.433	-1.325	0.000
C5	0.000	0.775	0.000
C6	0.000	-0.775	0.000
H7	-1.988	1.019	0.891
H8	-1.988	1.019	-0.891
H9	1.988	-1.019	-0.891
H10	1.988	-1.019	0.891
H11	0.530	1.156	-0.883
H12	-0.530	-1.156	-0.883
H13	-0.530	-1.156	0.883
H14	0.530	1.156	0.883

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.9438	5.3253	1.8342	4.1894	2.7854	5.4778	5.4778	2.3818	2.3818	4.4976	2.9454	2.9454	4.4976
Cl2	6.9438		1.8342	5.3253	2.7854	4.1894	2.3818	2.3818	5.4778	5.4778	2.9454	4.4976	4.4976	2.9454
C3	5.3253	1.8342		3.9024	1.5344	2.5419	1.0938	1.0938	4.2413	4.2413	2.1590	2.7836	2.7836	2.1590
C4	1.8342	5.3253	3.9024		2.5419	1.5344	4.2413	4.2413	1.0938	1.0938	2.7836	2.1590	2.1590	2.7836
C5	4.1894	2.7854	1.5344	2.5419		1.5501	2.1923	2.1923	2.8224	2.8224	1.0982	2.1887	2.1887	1.0982
C6	2.7854	4.1894	2.5419	1.5344	1.5501		2.8224	2.8224	2.1923	2.1923	2.1887	1.0982	1.0982	2.1887
H7	5.4778	2.3818	1.0938	4.2413	2.1923	2.8224		1.7827	4.8105	4.4680	3.0837	3.1630	2.6186	2.5221
H8	5.4778	2.3818	1.0938	4.2413	2.1923	2.8224	1.7827		4.4680	4.8105	2.5221	2.6186	3.1630	3.0837
H9	2.3818	5.4778	4.2413	1.0938	2.8224	2.1923	4.8105	4.4680		1.7827	2.6186	2.5221	3.0837	3.1630
H10	2.3818	5.4778	4.2413	1.0938	2.8224	2.1923	4.4680	4.8105	1.7827		3.1630	3.0837	2.5221	2.6186
H11	4.4976	2.9454	2.1590	2.7836	1.0982	2.1887	3.0837	2.5221	2.6186	3.1630		2.5441	3.0968	1.7658
H12	2.9454	4.4976	2.7836	2.1590	2.1887	1.0982	3.1630	2.6186	2.5221	3.0837	2.5441		1.7658	3.0968
H13	2.9454	4.4976	2.7836	2.1590	2.1887	1.0982	2.6186	3.1630	3.0837	2.5221	3.0968	1.7658		2.5441
H14	4.4976	2.9454	2.1590	2.7836	1.0982	2.1887	2.5221	3.0837	3.1630	2.6186	1.7658	3.0968	2.5441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.243	Cl1	C4	H9	106.092
Cl1	C4	H10	106.092	Cl2	C3	C5	111.243
Cl2	C3	H7	106.092	Cl2	C3	H8	106.092
C3	C5	C6	110.993	C3	C5	H11	109.059
C3	C5	H14	109.059	C4	C6	C5	110.993
C4	C6	H12	109.059	C4	C6	H13	109.059
C5	C3	H7	111.961	C5	C3	H8	111.961
C5	C6	H12	110.308	C5	C6	H13	110.308
C6	C4	H9	111.961	C6	C4	H10	111.961
C6	C5	H11	110.308	C6	C5	H14	110.308
H7	C3	H8	109.158	H9	C4	H10	109.158
H11	C5	H14	107.014	H12	C6	H13	107.014

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

using model chemistry: B3LYP/CEP-121G*

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	-0.127
2	Cl	-0.127
3	C	-0.335
4	C	-0.335
5	C	-0.280
6	C	-0.280
7	H	0.199
8	H	0.199
9	H	0.199
10	H	0.199
11	H	0.172
12	H	0.172
13	H	0.172
14	H	0.172

	x	y	z
x	9.278	-1.818	0.000
y	-1.818	14.409	0.000
z	0.000	0.000	7.891

<r²>	271.504
(<r²>)^1/2	16.477

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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