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	-185.907920
Energy at 298.15K	-185.916877
HF Energy	-185.486975
Nuclear repulsion energy	201.384624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3093	9.06
2	A	3143	3027	36.72
3	A	3141	3025	16.03
4	A	3124	3009	37.93
5	A	3117	3002	11.93
6	A	3101	2987	3.52
7	A	3042	2930	18.13
8	A	3026	2914	33.29
9	A	1549	1492	9.16
10	A	1540	1483	9.78
11	A	1518	1462	2.56
12	A	1515	1459	8.75
13	A	1463	1409	8.26
14	A	1434	1381	0.55
15	A	1381	1330	5.34
16	A	1361	1311	1.30
17	A	1331	1282	7.66
18	A	1279	1232	9.30
19	A	1231	1186	9.01
20	A	1156	1113	1.16
21	A	1117	1076	1.51
22	A	1100	1060	1.19
23	A	1039	1001	0.24
24	A	978	942	9.72
25	A	847	816	9.56
26	A	843	812	7.16
27	A	706	680	19.05
28	A	634	611	38.49
29	A	459	443	2.07
30	A	377	363	1.49
31	A	281	271	0.12
32	A	236	227	0.68
33	A	215	207	3.41
34	A	179	173	4.47
35	A	108	104	4.57
36	A	86	83	1.53

Atom	x (Å)	y (Å)	z (Å)
H1	-0.879	-0.367	1.520
H2	2.112	1.255	-0.254
H3	1.605	0.513	1.321
C4	1.557	0.439	0.226
H5	0.076	0.199	-1.371
Cl6	-0.615	2.115	-0.041
C7	0.103	0.355	-0.281
C8	-0.793	-0.668	0.459
H9	-2.768	0.133	-0.130
H10	-2.787	-1.588	0.364
H11	-2.131	-1.127	-1.234
C12	-2.209	-0.817	-0.176
H13	-0.272	-1.644	0.424
Cl14	2.485	-1.147	-0.245

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.8371	2.6431	2.8741	3.0971	2.9436	2.1746	1.1069	2.5570	2.5435	3.1196	2.2017	1.7894	3.8788
H2	3.8371		1.8135	1.0973	2.5514	2.8666	2.2020	3.5556	5.0083	5.6982	4.9636	4.7929	3.8144	2.4310
H3	2.6431	1.8135		1.0990	3.1126	3.0580	2.2027	2.8087	4.6231	4.9626	4.8146	4.3082	2.9972	2.4458
C4	2.8741	1.0973	1.0990		2.1916	2.7562	1.5428	2.6079	4.3502	4.7963	4.2647	3.9906	2.7795	1.8968
H5	3.0971	2.5514	3.1126	2.1916		2.4323	1.1014	2.2031	3.1032	3.7951	2.5781	2.7718	2.5962	2.9808
Cl6	2.9436	2.8666	3.0580	2.7562	2.4323		1.9156	2.8326	2.9275	4.3121	3.7724	3.3401	3.8029	4.5044
C7	2.1746	2.2020	2.2027	1.5428	1.1014	1.9156		1.5474	2.8827	3.5416	2.8447	2.5940	2.1524	2.8167
C8	1.1069	3.5556	2.8087	2.6079	2.2031	2.8326	1.5474		2.2108	2.1988	2.2062	1.5591	1.1069	3.3868
H9	2.5570	5.0083	4.6231	4.3502	3.1032	2.9275	2.8827	2.2108		1.7903	1.7922	1.1030	3.1130	5.4078
H10	2.5435	5.6982	4.9626	4.7963	3.7951	4.3121	3.5416	2.1988	1.7903		1.7883	1.1044	2.5166	5.3263
H11	3.1196	4.9636	4.8146	4.2647	2.5781	3.7724	2.8447	2.2062	1.7922	1.7883		1.1058	2.5439	4.7212
C12	2.2017	4.7929	4.3082	3.9906	2.7718	3.3401	2.5940	1.5591	1.1030	1.1044	1.1058		2.1897	4.7066
H13	1.7894	3.8144	2.9972	2.7795	2.5962	3.8029	2.1524	1.1069	3.1130	2.5166	2.5439	2.1897		2.8809
Cl14	3.8788	2.4310	2.4458	1.8968	2.9808	4.5044	2.8167	3.3868	5.4078	5.3263	4.7212	4.7066	2.8809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.901	H1	C8	C12	110.192
H1	C8	H13	107.869	H2	C4	H3	111.328
H2	C4	C7	111.928	H2	C4	Cl14	105.433
H3	C4	C7	111.877	H3	C4	Cl14	106.388
C4	C7	H5	110.849	C4	C7	Cl6	105.169
C4	C7	C8	115.116	H5	C7	Cl6	104.174
H5	C7	C8	111.444	Cl6	C7	C8	109.306
C7	C4	Cl14	109.517	C7	C8	C12	113.233
C7	C8	H13	107.209	C8	C12	H9	111.135
C8	C12	H10	110.114	C8	C12	H11	110.609
H9	C12	H10	108.400	H9	C12	H11	108.470
H10	C12	H11	108.022	C12	C8	H13	109.261

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)

using model chemistry: MP2/LANL2DZ

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, 1,2-dichloro-)

using model chemistry: MP2/LANL2DZ

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)