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	-1077.572026
Energy at 298.15K	-1077.581038
Nuclear repulsion energy	326.676062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3090	2975	0.00
2	A_g	3045	2931	0.00
3	A_g	1500	1444	0.00
4	A_g	1497	1441	0.00
5	A_g	1408	1355	0.00
6	A_g	1314	1265	0.00
7	A_g	1098	1057	0.00
8	A_g	1048	1009	0.00
9	A_g	764	736	0.00
10	A_g	330	318	0.00
11	A_g	222	214	0.00
12	A_u	3152	3035	35.61
13	A_u	3098	2983	19.84
14	A_u	1335	1285	3.11
15	A_u	1152	1109	3.83
16	A_u	910	876	1.68
17	A_u	748	720	6.27
18	A_u	101	97	1.19
19	A_u	59	56	5.31
20	B_g	3150	3032	0.00
21	B_g	3078	2964	0.00
22	B_g	1346	1296	0.00
23	B_g	1272	1224	0.00
24	B_g	1090	1049	0.00
25	B_g	784	754	0.00
26	B_g	151	145	0.00
27	B_u	3091	2976	55.47
28	B_u	3052	2938	20.98
29	B_u	1517	1460	10.66
30	B_u	1493	1437	1.24
31	B_u	1368	1317	73.41
32	B_u	1254	1207	9.36
33	B_u	1048	1009	19.71
34	B_u	741	714	84.91
35	B_u	419	403	15.00
36	B_u	101	97	5.23

Atom	x (Å)	y (Å)	z (Å)
Cl1	1.421	-3.118	0.000
Cl2	-1.421	3.118	0.000
C3	-1.413	1.315	0.000
C4	1.413	-1.315	0.000
C5	0.000	0.765	0.000
C6	0.000	-0.765	0.000
H7	-1.968	1.007	0.887
H8	-1.968	1.007	-0.887
H9	1.968	-1.007	-0.887
H10	1.968	-1.007	0.887
H11	0.533	1.145	-0.879
H12	-0.533	-1.145	-0.879
H13	-0.533	-1.145	0.879
H14	0.533	1.145	0.879

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		6.8527	5.2611	1.8028	4.1350	2.7483	5.4112	5.4112	2.3540	2.3540	4.4420	2.9124	2.9124	4.4420
Cl2	6.8527		1.8028	5.2611	2.7483	4.1350	2.3540	2.3540	5.4112	5.4112	2.9124	4.4420	4.4420	2.9124
C3	5.2611	1.8028		3.8598	1.5158	2.5146	1.0905	1.0905	4.1955	4.1955	2.1414	2.7563	2.7563	2.1414
C4	1.8028	5.2611	3.8598		2.5146	1.5158	4.1955	4.1955	1.0905	1.0905	2.7563	2.1414	2.1414	2.7563
C5	4.1350	2.7483	1.5158	2.5146		1.5308	2.1717	2.1717	2.7925	2.7925	1.0954	2.1692	2.1692	1.0954
C6	2.7483	4.1350	2.5146	1.5158	1.5308		2.7925	2.7925	2.1717	2.1717	2.1692	1.0954	1.0954	2.1692
H7	5.4112	2.3540	1.0905	4.1955	2.1717	2.7925		1.7733	4.7629	4.4205	3.0640	3.1312	2.5862	2.5044
H8	5.4112	2.3540	1.0905	4.1955	2.1717	2.7925	1.7733		4.4205	4.7629	2.5044	2.5862	3.1312	3.0640
H9	2.3540	5.4112	4.1955	1.0905	2.7925	2.1717	4.7629	4.4205		1.7733	2.5862	2.5044	3.0640	3.1312
H10	2.3540	5.4112	4.1955	1.0905	2.7925	2.1717	4.4205	4.7629	1.7733		3.1312	3.0640	2.5044	2.5862
H11	4.4420	2.9124	2.1414	2.7563	1.0954	2.1692	3.0640	2.5044	2.5862	3.1312		2.5258	3.0769	1.7571
H12	2.9124	4.4420	2.7563	2.1414	2.1692	1.0954	3.1312	2.5862	2.5044	3.0640	2.5258		1.7571	3.0769
H13	2.9124	4.4420	2.7563	2.1414	2.1692	1.0954	2.5862	3.1312	3.0640	2.5044	3.0769	1.7571		2.5258
H14	4.4420	2.9124	2.1414	2.7563	1.0954	2.1692	2.5044	3.0640	3.1312	2.5862	1.7571	3.0769	2.5258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C4	C6	111.529	Cl1	C4	H9	106.274
Cl1	C4	H10	106.274	Cl2	C3	C5	111.529
Cl2	C3	H7	106.274	Cl2	C3	H8	106.274
C3	C5	C6	111.255	C3	C5	H11	109.129
C3	C5	H14	109.129	C4	C6	C5	111.255
C4	C6	H12	109.129	C4	C6	H13	109.129
C5	C3	H7	111.831	C5	C3	H8	111.831
C5	C6	H12	110.277	C5	C6	H13	110.277
C6	C4	H9	111.831	C6	C4	H10	111.831
C6	C5	H11	110.277	C6	C5	H14	110.277
H7	C3	H8	108.791	H9	C4	H10	108.791
H11	C5	H14	106.652	H12	C6	H13	106.652

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

using model chemistry: B3PW91/6-311G*

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	-0.089
2	Cl	-0.089
3	C	-0.510
4	C	-0.510
5	C	-0.439
6	C	-0.439
7	H	0.273
8	H	0.273
9	H	0.273
10	H	0.273
11	H	0.246
12	H	0.246
13	H	0.246
14	H	0.246

<r²>	518.853
(<r²>)^1/2	22.778

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

using model chemistry: B3PW91/6-311G*

States and conformations

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