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	-1077.648319
Energy at 298.15K	-1077.657295
Nuclear repulsion energy	324.777292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3099	2976	0.00
2	A_g	3052	2931	0.00
3	A_g	1522	1461	0.00
4	A_g	1518	1458	0.00
5	A_g	1417	1361	0.00
6	A_g	1317	1265	0.00
7	A_g	1088	1045	0.00
8	A_g	1037	996	0.00
9	A_g	750	720	0.00
10	A_g	330	317	0.00
11	A_g	222	213	0.00
12	A_u	3160	3034	32.27
13	A_u	3104	2981	20.86
14	A_u	1335	1282	1.82
15	A_u	1147	1102	1.63
16	A_u	913	877	0.93
17	A_u	755	725	4.38
18	A_u	104	100	1.39
19	A_u	58	55	5.32
20	B_g	3157	3032	0.00
21	B_g	3085	2963	0.00
22	B_g	1346	1292	0.00
23	B_g	1276	1225	0.00
24	B_g	1090	1047	0.00
25	B_g	790	758	0.00
26	B_g	150	144	0.00
27	B_u	3101	2977	45.76
28	B_u	3059	2938	20.05
29	B_u	1539	1478	5.13
30	B_u	1515	1455	0.82
31	B_u	1374	1320	68.65
32	B_u	1259	1209	16.53
33	B_u	1035	994	19.64
34	B_u	728	699	84.63
35	B_u	416	400	18.01
36	B_u	101	97	5.06

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.436	-3.136	0.000
Cl2	-1.436	3.136	0.000
C3	-1.421	1.318	0.000
C4	1.421	-1.318	0.000
C5	0.000	0.769	0.000
C6	0.000	-0.769	0.000
H7	-1.976	1.007	0.888
H8	-1.976	1.007	-0.888
H9	1.976	-1.007	-0.888
H10	1.976	-1.007	0.888
H11	0.532	1.148	-0.881
H12	-0.532	-1.148	-0.881
H13	-0.532	-1.148	0.881
H14	0.532	1.148	0.881

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8981	5.2921	1.8174	4.1610	2.7681	5.4399	5.4399	2.3690	2.3690	4.4663	2.9327	2.9327	4.4663
Cl2	6.8981		1.8174	5.2921	2.7681	4.1610	2.3690	2.3690	5.4399	5.4399	2.9327	4.4663	4.4663	2.9327
C3	5.2921	1.8174		3.8775	1.5238	2.5259	1.0924	1.0924	4.2115	4.2115	2.1498	2.7663	2.7663	2.1498
C4	1.8174	5.2921	3.8775		2.5259	1.5238	4.2115	4.2115	1.0924	1.0924	2.7663	2.1498	2.1498	2.7663
C5	4.1610	2.7681	1.5238	2.5259		1.5389	2.1791	2.1791	2.8014	2.8014	1.0969	2.1765	2.1765	1.0969
C6	2.7681	4.1610	2.5259	1.5238	1.5389		2.8014	2.8014	2.1791	2.1791	2.1765	1.0969	1.0969	2.1765
H7	5.4399	2.3690	1.0924	4.2115	2.1791	2.8014		1.7767	4.7776	4.4349	3.0724	3.1402	2.5941	2.5116
H8	5.4399	2.3690	1.0924	4.2115	2.1791	2.8014	1.7767		4.4349	4.7776	2.5116	2.5941	3.1402	3.0724
H9	2.3690	5.4399	4.2115	1.0924	2.8014	2.1791	4.7776	4.4349		1.7767	2.5941	2.5116	3.0724	3.1402
H10	2.3690	5.4399	4.2115	1.0924	2.8014	2.1791	4.4349	4.7776	1.7767		3.1402	3.0724	2.5116	2.5941
H11	4.4663	2.9327	2.1498	2.7663	1.0969	2.1765	3.0724	2.5116	2.5941	3.1402		2.5311	3.0843	1.7625
H12	2.9327	4.4663	2.7663	2.1498	2.1765	1.0969	3.1402	2.5941	2.5116	3.0724	2.5311		1.7625	3.0843
H13	2.9327	4.4663	2.7663	2.1498	2.1765	1.0969	2.5941	3.1402	3.0724	2.5116	3.0843	1.7625		2.5311
H14	4.4663	2.9327	2.1498	2.7663	1.0969	2.1765	2.5116	3.0724	3.1402	2.5941	1.7625	3.0843	2.5311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.582	Cl1	C4	H9	106.321
Cl1	C4	H10	106.321	Cl2	C3	C5	111.582
Cl2	C3	H7	106.321	Cl2	C3	H8	106.321
C3	C5	C6	111.119	C3	C5	H11	109.150
C3	C5	H14	109.150	C4	C6	C5	111.119
C4	C6	H12	109.150	C4	C6	H13	109.150
C5	C3	H7	111.748	C5	C3	H8	111.748
C5	C6	H12	110.203	C5	C6	H13	110.203
C6	C4	H9	111.748	C6	C4	H10	111.748
C6	C5	H11	110.203	C6	C5	H14	110.203
H7	C3	H8	108.822	H9	C4	H10	108.822
H11	C5	H14	106.913	H12	C6	H13	106.913

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

using model chemistry: B3LYP/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	CHELPG	ESP
1	Cl	-0.089	-0.191	-0.174
2	Cl	-0.089	-0.191	-0.173
3	C	-0.365	-0.129	-0.230
4	C	-0.365	-0.129	-0.238
5	C	-0.259	0.127	0.136
6	C	-0.259	0.127	0.160
7	H	0.195	0.105	0.133
8	H	0.195	0.105	0.133
9	H	0.195	0.105	0.135
10	H	0.195	0.105	0.135
11	H	0.162	-0.008	-0.002
12	H	0.162	-0.008	-0.007
13	H	0.162	-0.008	-0.007
14	H	0.162	-0.008	-0.002

	x	y	z
x	8.044	-1.683	0.000
y	-1.683	12.978	0.000
z	0.000	0.000	7.002

<r²>	524.344
(<r²>)^1/2	22.899

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

using model chemistry: B3LYP/6-31G*

States and conformations

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