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	-1077.687826
Energy at 298.15K	-1077.696704
HF Energy	-1077.687826
Nuclear repulsion energy	367.780945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3141	3031	0.00
2	A_g	3134	3024	0.00
3	A_g	3093	2985	0.00
4	A_g	3053	2946	0.00
5	A_g	1503	1450	0.00
6	A_g	1501	1448	0.00
7	A_g	1415	1366	0.00
8	A_g	1390	1341	0.00
9	A_g	1265	1221	0.00
10	A_g	1176	1135	0.00
11	A_g	1136	1096	0.00
12	A_g	1023	987	0.00
13	A_g	842	813	0.00
14	A_g	683	659	0.00
15	A_g	464	448	0.00
16	A_g	333	321	0.00
17	A_g	274	264	0.00
18	A_g	226	218	0.00
19	A_u	3142	3032	23.61
20	A_u	3136	3026	29.52
21	A_u	3107	2998	4.48
22	A_u	3052	2945	21.25
23	A_u	1504	1451	11.87
24	A_u	1498	1445	8.46
25	A_u	1415	1365	13.40
26	A_u	1319	1273	4.87
27	A_u	1208	1165	41.81
28	A_u	1091	1052	8.63
29	A_u	1014	978	25.49
30	A_u	970	936	16.68
31	A_u	643	621	90.70
32	A_u	343	331	3.45
33	A_u	320	309	3.04
34	A_u	238	229	3.23
35	A_u	196	189	3.61
36	A_u	67	65	3.24

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.953	1.185	-1.563
Cl2	0.953	-1.185	1.563
C3	-1.880	-0.441	0.406
C4	1.880	0.441	-0.406
C5	-0.655	0.392	0.061
C6	0.655	-0.392	-0.061
H7	-2.774	0.186	0.397
H8	2.774	-0.186	-0.397
H9	1.761	0.874	-1.403
H10	-1.761	-0.874	1.403
H11	-2.014	-1.251	-0.317
H12	2.014	1.251	0.317
H13	0.526	-1.225	-0.754
H14	-0.526	1.225	0.754

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3607	2.7169	3.1486	1.8313	2.7068	2.8552	4.1384	2.7363	3.7001	2.9348	3.5131	2.9407	2.3564
Cl2	4.3607		3.1486	2.7169	2.7068	1.8313	4.1384	2.8552	3.7001	2.7363	3.5131	2.9348	2.3564	2.9407
C3	2.7169	3.1486		3.9465	1.5210	2.5781	1.0921	4.7292	4.2735	1.0932	1.0939	4.2471	2.7834	2.1755
C4	3.1486	2.7169	3.9465		2.5781	1.5210	4.7292	1.0921	1.0932	4.2735	4.2471	1.0939	2.1755	2.7834
C5	1.8313	2.7068	1.5210	2.5781		1.5315	2.1549	3.5071	2.8661	2.1514	2.1655	2.8161	2.1618	1.0919
C6	2.7068	1.8313	2.5781	1.5210	1.5315		3.5071	2.1549	2.1514	2.8661	2.8161	2.1655	1.0919	2.1618
H7	2.8552	4.1384	1.0921	4.7292	2.1549	3.5071		5.6161	4.9272	1.7785	1.7750	4.9058	3.7685	2.5024
H8	4.1384	2.8552	4.7292	1.0921	3.5071	2.1549	5.6161		1.7785	4.9272	4.9058	1.7750	2.5024	3.7685
H9	2.7363	3.7001	4.2735	1.0932	2.8661	2.1514	4.9272	1.7785		4.8312	4.4670	1.7787	2.5213	3.1632
H10	3.7001	2.7363	1.0932	4.2735	2.1514	2.8661	1.7785	4.9272	4.8312		1.7787	4.4670	3.1632	2.5213
H11	2.9348	3.5131	1.0939	4.2471	2.1655	2.8161	1.7750	4.9058	4.4670	1.7787		4.7848	2.5776	3.0816
H12	3.5131	2.9348	4.2471	1.0939	2.8161	2.1655	4.9058	1.7750	1.7787	4.4670	4.7848		3.0816	2.5776
H13	2.9407	2.3564	2.7834	2.1755	2.1618	1.0919	3.7685	2.5024	2.5213	3.1632	2.5776	3.0816		3.0636
H14	2.3564	2.9407	2.1755	2.7834	1.0919	2.1618	2.5024	3.7685	3.1632	2.5213	3.0816	2.5776	3.0636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.922	Cl1	C5	C6	106.868
Cl1	C5	H14	104.579	Cl2	C6	C4	107.922
Cl2	C6	C5	106.868	Cl2	C6	H13	104.579
C3	C5	C6	115.258	C3	C5	H14	111.678
C4	C6	C5	115.258	C4	C6	H13	111.678
C5	C3	H7	110.019	C5	C3	H10	109.682
C5	C3	H11	110.755	C5	C6	H13	109.846
C6	C4	H8	110.019	C6	C4	H9	109.682
C6	C4	H12	110.755	C6	C5	H14	109.846
H7	C3	H10	108.947	H7	C3	H11	108.572
H8	C4	H9	108.947	H8	C4	H12	108.572
H9	C4	H12	108.827	H10	C3	H11	108.827

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)

using model chemistry: TPSSh/6-31G(2df,p)

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, 2,3-dichloro-, (r*,s*)-)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)