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	-1075.181215
Energy at 298.15K	-1075.190553
Nuclear repulsion energy	327.208301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3263	2951	0.00
2	A_g	3197	2892	0.00
3	A_g	1629	1473	0.00
4	A_g	1627	1472	0.00
5	A_g	1552	1403	0.00
6	A_g	1434	1297	0.00
7	A_g	1159	1048	0.00
8	A_g	1105	1000	0.00
9	A_g	808	731	0.00
10	A_g	356	322	0.00
11	A_g	236	214	0.00
12	A_u	3324	3006	46.49
13	A_u	3246	2935	39.38
14	A_u	1446	1308	3.34
15	A_u	1244	1125	2.83
16	A_u	980	886	1.00
17	A_u	797	721	3.27
18	A_u	115	104	1.33
19	A_u	64	58	6.86
20	B_g	3322	3004	0.00
21	B_g	3224	2916	0.00
22	B_g	1455	1316	0.00
23	B_g	1380	1248	0.00
24	B_g	1186	1072	0.00
25	B_g	840	760	0.00
26	B_g	163	147	0.00
27	B_u	3264	2952	66.35
28	B_u	3202	2896	35.53
29	B_u	1643	1486	6.91
30	B_u	1625	1470	1.18
31	B_u	1498	1355	88.79
32	B_u	1362	1232	20.40
33	B_u	1101	996	13.23
34	B_u	782	707	127.04
35	B_u	448	405	17.61
36	B_u	110	100	6.40

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.423	-3.114	0.000
Cl2	-1.423	3.114	0.000
C3	-1.416	1.314	0.000
C4	1.416	-1.314	0.000
C5	0.000	0.766	0.000
C6	0.000	-0.766	0.000
H7	-1.964	1.012	0.878
H8	-1.964	1.012	-0.878
H9	1.964	-1.012	-0.878
H10	1.964	-1.012	0.878
H11	0.526	1.142	-0.872
H12	-0.526	-1.142	-0.872
H13	-0.526	-1.142	0.872
H14	0.526	1.142	0.872

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8472	5.2595	1.8004	4.1324	2.7455	5.4100	5.4100	2.3417	2.3417	4.4357	2.9063	2.9063	4.4357
Cl2	6.8472		1.8004	5.2595	2.7455	4.1324	2.3417	2.3417	5.4100	5.4100	2.9063	4.4357	4.4357	2.9063
C3	5.2595	1.8004		3.8632	1.5184	2.5158	1.0786	1.0786	4.1963	4.1963	2.1357	2.7534	2.7534	2.1357
C4	1.8004	5.2595	3.8632		2.5158	1.5184	4.1963	4.1963	1.0786	1.0786	2.7534	2.1357	2.1357	2.7534
C5	4.1324	2.7455	1.5184	2.5158		1.5317	2.1660	2.1660	2.7913	2.7913	1.0852	2.1623	2.1623	1.0852
C6	2.7455	4.1324	2.5158	1.5184	1.5317		2.7913	2.7913	2.1660	2.1660	2.1623	1.0852	1.0852	2.1623
H7	5.4100	2.3417	1.0786	4.1963	2.1660	2.7913		1.7570	4.7560	4.4196	3.0466	3.1259	2.5900	2.4938
H8	5.4100	2.3417	1.0786	4.1963	2.1660	2.7913	1.7570		4.4196	4.7560	2.4938	2.5900	3.1259	3.0466
H9	2.3417	5.4100	4.1963	1.0786	2.7913	2.1660	4.7560	4.4196		1.7570	2.5900	2.4938	3.0466	3.1259
H10	2.3417	5.4100	4.1963	1.0786	2.7913	2.1660	4.4196	4.7560	1.7570		3.1259	3.0466	2.4938	2.5900
H11	4.4357	2.9063	2.1357	2.7534	1.0852	2.1623	3.0466	2.4938	2.5900	3.1259		2.5143	3.0595	1.7432
H12	2.9063	4.4357	2.7534	2.1357	2.1623	1.0852	3.1259	2.5900	2.4938	3.0466	2.5143		1.7432	3.0595
H13	2.9063	4.4357	2.7534	2.1357	2.1623	1.0852	2.5900	3.1259	3.0466	2.4938	3.0595	1.7432		2.5143
H14	4.4357	2.9063	2.1357	2.7534	1.0852	2.1623	2.4938	3.0466	3.1259	2.5900	1.7432	3.0595	2.5143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.355	Cl1	C4	H9	106.128
Cl1	C4	H10	106.128	Cl2	C3	C5	111.355
Cl2	C3	H7	106.128	Cl2	C3	H8	106.128
C3	C5	C6	111.143	C3	C5	H11	109.086
C3	C5	H14	109.086	C4	C6	C5	111.143
C4	C6	H12	109.086	C4	C6	H13	109.086
C5	C3	H7	111.915	C5	C3	H8	111.915
C5	C6	H12	110.274	C5	C6	H13	110.274
C6	C4	H9	111.915	C6	C4	H10	111.915
C6	C5	H11	110.274	C6	C5	H14	110.274
H7	C3	H8	109.074	H9	C4	H10	109.074
H11	C5	H14	106.869	H12	C6	H13	106.869

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	Cl	-0.139	-0.233	-0.212
2	Cl	-0.139	-0.233	-0.210
3	C	-0.436	-0.041	-0.194
4	C	-0.436	-0.041	-0.184
5	C	-0.418	0.146	0.188
6	C	-0.418	0.146	0.180
7	H	0.262	0.085	0.127
8	H	0.262	0.085	0.127
9	H	0.262	0.085	0.125
10	H	0.262	0.085	0.125
11	H	0.235	-0.020	-0.019
12	H	0.235	-0.020	-0.017
13	H	0.235	-0.020	-0.017
14	H	0.235	-0.020	-0.019

	x	y	z
x	7.872	-1.439	0.000
y	-1.439	13.070	0.000
z	0.000	0.000	6.779

<r²>	518.939
(<r²>)^1/2	22.780

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

using model chemistry: HF/6-311G*

States and conformations

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