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	-1077.770037
Energy at 298.15K	-1077.779049
Nuclear repulsion energy	326.137327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3069	2968	0.00
2	A_g	3024	2924	0.00
3	A_g	1497	1447	0.00
4	A_g	1494	1445	0.00
5	A_g	1388	1343	0.00
6	A_g	1298	1255	0.00
7	A_g	1076	1040	0.00
8	A_g	1025	991	0.00
9	A_g	746	722	0.00
10	A_g	330	319	0.00
11	A_g	220	213	0.00
12	A_u	3126	3023	19.72
13	A_u	3073	2971	17.54
14	A_u	1320	1276	0.65
15	A_u	1131	1093	0.87
16	A_u	903	873	0.46
17	A_u	749	725	3.67
18	A_u	114	110	0.89
19	A_u	58	56	5.18
20	B_g	3124	3021	0.00
21	B_g	3053	2952	0.00
22	B_g	1330	1286	0.00
23	B_g	1262	1221	0.00
24	B_g	1075	1039	0.00
25	B_g	783	757	0.00
26	B_g	149	144	0.00
27	B_u	3070	2969	39.72
28	B_u	3031	2931	16.60
29	B_u	1515	1465	9.03
30	B_u	1491	1442	1.20
31	B_u	1351	1307	52.51
32	B_u	1243	1202	12.37
33	B_u	1023	989	20.35
34	B_u	725	701	79.46
35	B_u	415	401	15.29
36	B_u	103	99	4.54

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.399	-3.412	0.000
Cl2	0.399	3.412	0.000
C3	-0.526	1.861	0.000
C4	0.526	-1.861	0.000
C5	0.399	0.655	0.000
C6	-0.399	-0.655	0.000
H7	-1.157	1.884	0.885
H8	-1.157	1.884	-0.885
H9	1.157	-1.884	-0.885
H10	1.157	-1.884	0.885
H11	1.048	0.701	-0.878
H12	-1.048	-0.701	-0.878
H13	-1.048	-0.701	0.878
H14	1.048	0.701	0.878

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8706	5.2743	1.8061	4.1450	2.7566	5.4229	5.4229	2.3538	2.3538	4.4477	2.9222	2.9222	4.4477
Cl2	6.8706		1.8061	5.2743	2.7566	4.1450	2.3538	2.3538	5.4229	5.4229	2.9222	4.4477	4.4477	2.9222
C3	5.2743	1.8061		3.8673	1.5194	2.5193	1.0875	1.0875	4.2001	4.2001	2.1426	2.7579	2.7579	2.1426
C4	1.8061	5.2743	3.8673		2.5193	1.5194	4.2001	4.2001	1.0875	1.0875	2.7579	2.1426	2.1426	2.7579
C5	4.1450	2.7566	1.5194	2.5193		1.5346	2.1716	2.1716	2.7942	2.7942	1.0922	2.1688	2.1688	1.0922
C6	2.7566	4.1450	2.5193	1.5194	1.5346		2.7942	2.7942	2.1716	2.1716	2.1688	1.0922	1.0922	2.1688
H7	5.4229	2.3538	1.0875	4.2001	2.1716	2.7942		1.7704	4.7636	4.4224	3.0608	3.1311	2.5877	2.5022
H8	5.4229	2.3538	1.0875	4.2001	2.1716	2.7942	1.7704		4.4224	4.7636	2.5022	2.5877	3.1311	3.0608
H9	2.3538	5.4229	4.2001	1.0875	2.7942	2.1716	4.7636	4.4224		1.7704	2.5877	2.5022	3.0608	3.1311
H10	2.3538	5.4229	4.2001	1.0875	2.7942	2.1716	4.4224	4.7636	1.7704		3.1311	3.0608	2.5022	2.5877
H11	4.4477	2.9222	2.1426	2.7579	1.0922	2.1688	3.0608	2.5022	2.5877	3.1311		2.5213	3.0721	1.7553
H12	2.9222	4.4477	2.7579	2.1426	2.1688	1.0922	3.1311	2.5877	2.5022	3.0608	2.5213		1.7553	3.0721
H13	2.9222	4.4477	2.7579	2.1426	2.1688	1.0922	2.5877	3.1311	3.0608	2.5022	3.0721	1.7553		2.5213
H14	4.4477	2.9222	2.1426	2.7579	1.0922	2.1688	2.5022	3.0608	3.1311	2.5877	1.7553	3.0721	2.5213

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.688	Cl1	C4	H9	106.195
Cl1	C4	H10	106.195	Cl2	C3	C5	111.688
Cl2	C3	H7	106.195	Cl2	C3	H8	106.195
C3	C5	C6	111.160	C3	C5	H11	109.158
C3	C5	H14	109.158	C4	C6	C5	111.160
C4	C6	H12	109.158	C4	C6	H13	109.158
C5	C3	H7	111.745	C5	C3	H8	111.745
C5	C6	H12	110.163	C5	C6	H13	110.163
C6	C4	H9	111.745	C6	C4	H10	111.745
C6	C5	H11	110.163	C6	C5	H14	110.163
H7	C3	H8	108.965	H9	C4	H10	108.965
H11	C5	H14	106.935	H12	C6	H13	106.935

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.290
2	Cl	-0.290
3	C	-0.486
4	C	-0.486
5	C	0.028
6	C	0.028
7	H	0.195
8	H	0.195
9	H	0.195
10	H	0.195
11	H	0.179
12	H	0.179
13	H	0.179
14	H	0.179

	x	y	z
x	10.482	1.095	0.000
y	1.095	16.141	0.000
z	0.000	0.000	9.517

<r²>	521.026
(<r²>)^1/2	22.826

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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