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	-1077.523071
Energy at 298.15K	-1077.531854
Nuclear repulsion energy	321.366208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3010	2994	0.00
2	A_g	2965	2949	0.00
3	A_g	1462	1454	0.00
4	A_g	1456	1448	0.00
5	A_g	1350	1343	0.00
6	A_g	1262	1255	0.00
7	A_g	1041	1035	0.00
8	A_g	983	978	0.00
9	A_g	695	691	0.00
10	A_g	317	316	0.00
11	A_g	212	211	0.00
12	A_u	3072	3056	28.10
13	A_u	3016	3000	22.70
14	A_u	1282	1276	1.97
15	A_u	1097	1091	2.22
16	A_u	881	877	0.90
17	A_u	733	729	3.54
18	A_u	99	99	1.41
19	A_u	55	55	5.23
20	B_g	3070	3054	0.00
21	B_g	2997	2982	0.00
22	B_g	1295	1288	0.00
23	B_g	1222	1216	0.00
24	B_g	1042	1036	0.00
25	B_g	766	761	0.00
26	B_g	143	142	0.00
27	B_u	3012	2996	47.56
28	B_u	2972	2956	23.07
29	B_u	1477	1469	5.76
30	B_u	1453	1445	0.82
31	B_u	1315	1308	68.88
32	B_u	1211	1204	20.91
33	B_u	986	981	26.57
34	B_u	678	674	88.27
35	B_u	396	394	22.53
36	B_u	98	97	5.20

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.448	-3.175	0.000
Cl2	-1.448	3.175	0.000
C3	-1.431	1.329	0.000
C4	1.431	-1.329	0.000
C5	0.000	0.776	0.000
C6	0.000	-0.776	0.000
H7	-1.990	1.025	0.896
H8	-1.990	1.025	-0.896
H9	1.990	-1.025	-0.896
H10	1.990	-1.025	0.896
H11	0.536	1.157	-0.887
H12	-0.536	-1.157	-0.887
H13	-0.536	-1.157	0.887
H14	0.536	1.157	0.887

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.9787	5.3453	1.8459	4.2081	2.8015	5.5010	5.5010	2.3911	2.3911	4.5144	2.9653	2.9653	4.5144
Cl2	6.9787		1.8459	5.3453	2.8015	4.2081	2.3911	2.3911	5.5010	5.5010	2.9653	4.5144	4.5144	2.9653
C3	5.3453	1.8459		3.9059	1.5339	2.5457	1.0989	1.0989	4.2482	4.2482	2.1641	2.7869	2.7869	2.1641
C4	1.8459	5.3453	3.9059		2.5457	1.5339	4.2482	4.2482	1.0989	1.0989	2.7869	2.1641	2.1641	2.7869
C5	4.2081	2.8015	1.5339	2.5457		1.5528	2.1964	2.1964	2.8299	2.8299	1.1035	2.1931	2.1931	1.1035
C6	2.8015	4.2081	2.5457	1.5339	1.5528		2.8299	2.8299	2.1964	2.1964	2.1931	1.1035	1.1035	2.1931
H7	5.5010	2.3911	1.0989	4.2482	2.1964	2.8299		1.7921	4.8223	4.4769	3.0941	3.1707	2.6221	2.5289
H8	5.5010	2.3911	1.0989	4.2482	2.1964	2.8299	1.7921		4.4769	4.8223	2.5289	2.6221	3.1707	3.0941
H9	2.3911	5.5010	4.2482	1.0989	2.8299	2.1964	4.8223	4.4769		1.7921	2.6221	2.5289	3.0941	3.1707
H10	2.3911	5.5010	4.2482	1.0989	2.8299	2.1964	4.4769	4.8223	1.7921		3.1707	3.0941	2.5289	2.6221
H11	4.5144	2.9653	2.1641	2.7869	1.1035	2.1931	3.0941	2.5289	2.6221	3.1707		2.5492	3.1054	1.7734
H12	2.9653	4.5144	2.7869	2.1641	2.1931	1.1035	3.1707	2.6221	2.5289	3.0941	2.5492		1.7734	3.1054
H13	2.9653	4.5144	2.7869	2.1641	2.1931	1.1035	2.6221	3.1707	3.0941	2.5289	3.1054	1.7734		2.5492
H14	4.5144	2.9653	2.1641	2.7869	1.1035	2.1931	2.5289	3.0941	3.1707	2.6221	1.7734	3.1054	2.5492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.639	Cl1	C4	H9	105.774
Cl1	C4	H10	105.774	Cl2	C3	C5	111.639
Cl2	C3	H7	105.774	Cl2	C3	H8	105.774
C3	C5	C6	111.121	C3	C5	H11	109.187
C3	C5	H14	109.187	C4	C6	C5	111.121
C4	C6	H12	109.187	C4	C6	H13	109.187
C5	C3	H7	112.015	C5	C3	H8	112.015
C5	C6	H12	110.154	C5	C6	H13	110.154
C6	C4	H9	112.015	C6	C4	H10	112.015
C6	C5	H11	110.154	C6	C5	H14	110.154
H7	C3	H8	109.252	H9	C4	H10	109.252
H11	C5	H14	106.938	H12	C6	H13	106.938

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

using model chemistry: BLYP/6-31+G**

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
1	Cl	-0.018
2	Cl	-0.018
3	C	-0.507
4	C	-0.507
5	C	-0.174
6	C	-0.174
7	H	0.190
8	H	0.190
9	H	0.190
10	H	0.190
11	H	0.159
12	H	0.159
13	H	0.159
14	H	0.159

<r²>	536.265
(<r²>)^1/2	23.157

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

using model chemistry: BLYP/6-31+G**

States and conformations

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