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	-56.274686
Energy at 298.15K	-56.283594
HF Energy	-55.881171
Nuclear repulsion energy	123.891829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3098	2993	0.00
2	A_g	3055	2952	0.00
3	A_g	1528	1476	0.00
4	A_g	1510	1459	0.00
5	A_g	1434	1386	0.00
6	A_g	1359	1314	0.00
7	A_g	1096	1059	0.00
8	A_g	1039	1004	0.00
9	A_g	723	699	0.00
10	A_g	320	309	0.00
11	A_g	210	203	0.00
12	A_u	3195	3087	67.84
13	A_u	3136	3030	48.55
14	A_u	1344	1298	3.38
15	A_u	1133	1094	1.73
16	A_u	932	901	1.08
17	A_u	765	739	7.75
18	A_u	99	96	1.10
19	A_u	56	54	6.96
20	B_g	3192	3085	0.00
21	B_g	3119	3014	0.00
22	B_g	1346	1301	0.00
23	B_g	1297	1253	0.00
24	B_g	1091	1054	0.00
25	B_g	812	784	0.00
26	B_g	139	134	0.00
27	B_u	3099	2995	88.32
28	B_u	3060	2957	42.36
29	B_u	1535	1484	6.12
30	B_u	1509	1458	2.61
31	B_u	1406	1359	69.57
32	B_u	1274	1231	14.84
33	B_u	1046	1010	19.85
34	B_u	696	672	57.00
35	B_u	399	386	14.70
36	B_u	96	93	6.44

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.465	-3.234	0.000
Cl2	-1.465	3.234	0.000
C3	-1.459	1.333	0.000
C4	1.459	-1.333	0.000
C5	0.000	0.787	0.000
C6	0.000	-0.787	0.000
H7	-2.012	1.031	0.910
H8	-2.012	1.031	-0.910
H9	2.012	-1.031	-0.910
H10	2.012	-1.031	0.910
H11	0.537	1.165	-0.898
H12	-0.537	-1.165	-0.898
H13	-0.537	-1.165	0.898
H14	0.537	1.165	0.898

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		7.1000	5.4226	1.9005	4.2794	2.8515	5.5775	5.5775	2.4450	2.4450	4.5848	3.0150	3.0150	4.5848
Cl2	7.1000		1.9005	5.4226	2.8515	4.2794	2.4450	2.4450	5.5775	5.5775	3.0150	4.5848	4.5848	3.0150
C3	5.4226	1.9005		3.9526	1.5576	2.5738	1.1068	1.1068	4.2974	4.2974	2.1946	2.8108	2.8108	2.1946
C4	1.9005	5.4226	3.9526		2.5738	1.5576	4.2974	4.2974	1.1068	1.1068	2.8108	2.1946	2.1946	2.8108
C5	4.2794	2.8515	1.5576	2.5738		1.5744	2.2219	2.2219	2.8608	2.8608	1.1126	2.2153	2.2153	1.1126
C6	2.8515	4.2794	2.5738	1.5576	1.5744		2.8608	2.8608	2.2219	2.2219	2.2153	1.1126	1.1126	2.2153
H7	5.5775	2.4450	1.1068	4.2974	2.2219	2.8608		1.8192	4.8747	4.5225	3.1278	3.2050	2.6464	2.5525
H8	5.5775	2.4450	1.1068	4.2974	2.2219	2.8608	1.8192		4.5225	4.8747	2.5525	2.6464	3.2050	3.1278
H9	2.4450	5.5775	4.2974	1.1068	2.8608	2.2219	4.8747	4.5225		1.8192	2.6464	2.5525	3.1278	3.2050
H10	2.4450	5.5775	4.2974	1.1068	2.8608	2.2219	4.5225	4.8747	1.8192		3.2050	3.1278	2.5525	2.6464
H11	4.5848	3.0150	2.1946	2.8108	1.1126	2.2153	3.1278	2.5525	2.6464	3.2050		2.5659	3.1323	1.7966
H12	3.0150	4.5848	2.8108	2.1946	2.2153	1.1126	3.2050	2.6464	2.5525	3.1278	2.5659		1.7966	3.1323
H13	3.0150	4.5848	2.8108	2.1946	2.2153	1.1126	2.6464	3.2050	3.1278	2.5525	3.1323	1.7966		2.5659
H14	4.5848	3.0150	2.1946	2.8108	1.1126	2.2153	2.5525	3.1278	3.2050	2.6464	1.7966	3.1323	2.5659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	110.702	Cl1	C4	H9	105.742
Cl1	C4	H10	105.742	Cl2	C3	C5	110.702
Cl2	C3	H7	105.742	Cl2	C3	H8	105.742
C3	C5	C6	110.523	C3	C5	H11	109.419
C3	C5	H14	109.419	C4	C6	C5	110.523
C4	C6	H12	109.419	C4	C6	H13	109.419
C5	C3	H7	111.886	C5	C3	H8	111.886
C5	C6	H12	109.873	C5	C6	H13	109.873
C6	C4	H9	111.886	C6	C4	H10	111.886
C6	C5	H11	109.873	C6	C5	H14	109.873
H7	C3	H8	110.533	H9	C4	H10	110.533
H11	C5	H14	107.684	H12	C6	H13	107.684

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

using model chemistry: MP2/CEP-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

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

using model chemistry: MP2/CEP-31G

States and conformations

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