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	-1077.141673
Energy at 298.15K	-1077.150549
HF Energy	-1077.141673
Nuclear repulsion energy	357.773985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3051	2.37
2	A	3055	3018	15.90
3	A	3044	3007	27.73
4	A	3025	2988	12.01
5	A	3015	2979	1.36
6	A	2999	2963	1.60
7	A	2975	2939	25.84
8	A	2964	2928	8.31
9	A	1456	1438	7.55
10	A	1447	1429	7.79
11	A	1429	1412	4.88
12	A	1422	1405	5.09
13	A	1364	1347	4.73
14	A	1346	1329	0.49
15	A	1288	1272	4.83
16	A	1274	1258	2.23
17	A	1242	1227	6.29
18	A	1198	1183	5.35
19	A	1156	1142	13.48
20	A	1097	1084	1.25
21	A	1058	1045	1.31
22	A	1034	1022	3.40
23	A	1014	1002	1.08
24	A	920	909	9.75
25	A	808	799	5.01
26	A	789	780	10.77
27	A	713	704	47.74
28	A	640	632	37.24
29	A	449	444	1.57
30	A	372	368	1.58
31	A	286	282	0.08
32	A	234	231	0.36
33	A	208	206	2.70
34	A	183	181	3.56
35	A	109	108	3.17
36	A	93	91	1.00

Atom	x (Å)	y (Å)	z (Å)
H1	0.802	0.974	1.509
H2	-1.181	-1.751	-0.192
H3	-0.984	-0.889	1.363
C4	-1.020	-0.774	0.273
H5	0.176	0.020	-1.337
Cl6	1.566	-1.370	-0.032
C7	0.255	-0.124	-0.251
C8	0.634	1.181	0.441
H9	2.748	1.262	-0.092
H10	2.046	2.833	0.352
H11	1.680	2.116	-1.229
C12	1.848	1.885	-0.167
H13	-0.246	1.840	0.379
Cl14	-2.469	0.228	-0.117

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7756	2.5851	2.8117	3.0661	2.9071	2.1448	1.1014	2.5364	2.5180	3.0935	2.1753	1.7685	3.7285
H2	3.7756		1.7891	1.0942	2.5074	2.7783	2.1714	3.5064	4.9526	5.6322	4.9205	4.7327	3.7548	2.3625
H3	2.5851	1.7891		1.0962	3.0753	2.9463	2.1735	2.7847	4.5467	4.9043	4.7791	4.2491	2.9936	2.3753
C4	2.8117	1.0942	1.0962		2.1570	2.6720	1.5246	2.5669	4.2990	4.7347	4.2306	3.9360	2.7287	1.8040
H5	3.0661	2.5074	3.0753	2.1570		2.3594	1.0984	2.1720	3.1157	3.7763	2.5818	2.7648	2.5363	2.9197
Cl6	2.9071	2.7783	2.9463	2.6720	2.3594		1.8221	2.7567	2.8858	4.2471	3.6868	3.2701	3.7089	4.3408
C7	2.1448	2.1714	2.1735	1.5246	1.0984	1.8221		1.5244	2.8565	3.5085	2.8286	2.5650	2.1220	2.7498
C8	1.1014	3.5064	2.7847	2.5669	2.1720	2.7567	1.5244		2.1813	2.1744	2.1802	1.5288	1.1012	3.2938
H9	2.5364	4.9526	4.5467	4.2990	3.1157	2.8858	2.8565	2.1813		1.7765	1.7776	1.0974	3.0851	5.3184
H10	2.5180	5.6322	4.9043	4.7347	3.7763	4.2471	3.5085	2.1744	1.7765		1.7740	1.0980	2.4975	5.2333
H11	3.0935	4.9205	4.7791	4.2306	2.5818	3.6868	2.8286	2.1802	1.7776	1.7740		1.0996	2.5234	4.6916
C12	2.1753	4.7327	4.2491	3.9360	2.7648	3.2701	2.5650	1.5288	1.0974	1.0980	1.0996		2.1637	4.6240
H13	1.7685	3.7548	2.9936	2.7287	2.5363	3.7089	2.1220	1.1012	3.0851	2.4975	2.5234	2.1637		2.7905
Cl14	3.7285	2.3625	2.3753	1.8040	2.9197	4.3408	2.7498	3.2938	5.3184	5.2333	4.6916	4.6240	2.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.465	H1	C8	C12	110.549
H1	C8	H13	106.823	H2	C4	H3	109.524
H2	C4	C7	110.955	H2	C4	Cl14	106.629
H3	C4	C7	110.998	H3	C4	Cl14	107.452
C4	C7	H5	109.572	C4	C7	Cl6	105.607
C4	C7	C8	114.679	H5	C7	Cl6	105.061
H5	C7	C8	110.763	Cl6	C7	C8	110.611
C7	C4	Cl14	111.125	C7	C8	C12	114.303
C7	C8	H13	106.730	C8	C12	H9	111.264
C8	C12	H10	110.673	C8	C12	H11	111.044
H9	C12	H10	108.037	H9	C12	H11	108.023
H10	C12	H11	107.659	C12	C8	H13	109.645

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)

using model chemistry: PBEPBE/Def2TZVPP

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	H	0.065
2	H	0.138
3	H	0.119
4	C	-0.111
5	H	0.097
6	Cl	-0.173
7	C	0.048
8	C	-0.087
9	H	0.085
10	H	0.085
11	H	0.075
12	C	-0.252
13	H	0.068
14	Cl	-0.157

	x	y	z	Total
	0.269	0.590	0.228	0.687
CHELPG
AIM
ESP

	x	y	z
x	13.528	-0.720	0.105
y	-0.720	11.627	-0.133
z	0.105	-0.133	9.023

<r²>	323.674
(<r²>)^1/2	17.991

All results from a given calculation for C4H8Cl2 (Butane, 1,2-dichloro-)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)