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	-1076.016864
Energy at 298.15K	-1076.026101
HF Energy	-1075.182058
Nuclear repulsion energy	351.060605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3051	5.24
2	A	3189	3030	13.30
3	A	3174	3016	16.90
4	A	3152	2995	7.46
5	A	3130	2975	16.34
6	A	3121	2966	6.62
7	A	3089	2936	12.92
8	A	3082	2928	7.34
9	A	1534	1457	6.15
10	A	1526	1450	8.84
11	A	1524	1448	5.78
12	A	1510	1435	1.64
13	A	1449	1377	9.61
14	A	1431	1360	17.64
15	A	1382	1314	7.14
16	A	1369	1301	19.19
17	A	1336	1269	19.07
18	A	1308	1243	9.50
19	A	1225	1164	4.30
20	A	1163	1105	8.64
21	A	1149	1092	2.35
22	A	1104	1049	3.17
23	A	1068	1014	13.48
24	A	992	943	1.96
25	A	946	899	5.82
26	A	807	767	28.01
27	A	800	760	10.16
28	A	673	640	21.21
29	A	453	430	2.33
30	A	422	401	3.30
31	A	352	334	2.24
32	A	268	254	0.41
33	A	249	237	0.18
34	A	156	148	2.08
35	A	118	112	0.87
36	A	76	72	3.53

Atom	x (Å)	y (Å)	z (Å)
C1	-2.172	1.501	-0.107
H2	-2.199	1.514	-1.198
H3	-3.181	1.315	0.264
H4	-1.845	2.483	0.248
C5	-1.211	0.439	0.389
H6	-1.215	0.394	1.481
Cl7	-1.818	-1.182	-0.139
C8	0.202	0.642	-0.130
H9	0.514	1.656	0.147
H10	0.200	0.584	-1.223
C11	1.193	-0.354	0.436
H12	1.229	-0.309	1.525
H13	0.973	-1.370	0.117
Cl14	2.844	0.027	-0.149

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0919	1.0909	1.0942	1.5155	2.1594	2.7068	2.5250	2.7022	2.7779	3.8806	4.1841	4.2644	5.2289
H2	1.0919		1.7722	1.7768	2.1564	3.0662	2.9215	2.7690	3.0316	2.5739	4.2032	4.7426	4.4842	5.3621
H3	1.0909	1.7722		1.7745	2.1600	2.4895	2.8741	3.4722	3.7124	3.7659	4.6851	4.8661	4.9488	6.1758
H4	1.0942	1.7768	1.7745		2.1446	2.5066	3.6859	2.7793	2.5019	3.1553	4.1612	4.3450	4.7758	5.3089
C5	1.5155	2.1564	2.1600	2.1446		1.0931	1.8101	1.5190	2.1241	2.1473	2.5318	2.7935	2.8491	4.1116
H6	2.1594	3.0662	2.4895	2.5066	1.0931		2.3391	2.1602	2.5219	3.0579	2.7293	2.5432	3.1241	4.3898
Cl7	2.7068	2.9215	2.8741	3.6859	1.8101	2.3391		2.7215	3.6836	2.8923	3.1748	3.5793	2.8081	4.8162
C8	2.5250	2.7690	3.4722	2.7793	1.5190	2.1602	2.7215		1.0960	1.0941	1.5148	2.1680	2.1690	2.7131
H9	2.7022	3.0316	3.7124	2.5019	2.1241	2.5219	3.6836	1.0960		1.7673	2.1408	2.5043	3.0608	2.8588
H10	2.7779	2.5739	3.7659	3.1553	2.1473	3.0579	2.8923	1.0941	1.7673		2.1485	3.0671	2.4919	2.9076
C11	3.8806	4.2032	4.6851	4.1612	2.5318	2.7293	3.1748	1.5148	2.1408	2.1485		1.0908	1.0880	1.7930
H12	4.1841	4.7426	4.8661	4.3450	2.7935	2.5432	3.5793	2.1680	2.5043	3.0671	1.0908		1.7821	2.3508
H13	4.2644	4.4842	4.9488	4.7758	2.8491	3.1241	2.8081	2.1690	3.0608	2.4919	1.0880	1.7821		2.3509
Cl14	5.2289	5.3621	6.1758	5.3089	4.1116	4.3898	4.8162	2.7131	2.8588	2.9076	1.7930	2.3508	2.3509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.710	C1	C5	Cl7	108.640
C1	C5	C8	112.630	H2	C1	H3	108.563
H2	C1	H4	108.731	H2	C1	C5	110.539
H3	C1	H4	108.599	H3	C1	C5	110.886
H4	C1	C5	109.469	C5	C8	H9	107.532
C5	C8	H10	109.448	C5	C8	C11	113.139
H6	C5	Cl7	104.645	H6	C5	C8	110.526
Cl7	C5	C8	109.358	C8	C11	H12	111.589
C8	C11	H13	111.843	C8	C11	Cl14	109.931
H9	C8	H10	107.598	H9	C8	C11	109.114
H10	C8	C11	109.837	H12	C11	H13	109.757
H12	C11	Cl14	106.668	H13	C11	Cl14	106.812

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,3-dichloro-)

using model chemistry: MP2/6-311G*

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

All results from a given calculation for C4H8Cl2 (Butane, 1,3-dichloro-)

using model chemistry: MP2/6-311G*

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,3-dichloro-)