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	-1070.332568
Energy at 298.15K	-1070.341666
HF Energy	-1069.872492
Nuclear repulsion energy	350.392249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3106	0.68
2	A	3186	3041	9.11
3	A	3182	3037	7.14
4	A	3173	3029	1.15
5	A	3162	3018	21.09
6	A	3141	2998	0.66
7	A	3096	2956	9.14
8	A	3092	2951	11.75
9	A	1609	1536	7.45
10	A	1600	1527	8.17
11	A	1577	1505	3.58
12	A	1563	1492	10.62
13	A	1498	1430	6.64
14	A	1447	1381	0.51
15	A	1405	1341	3.87
16	A	1385	1322	1.81
17	A	1336	1276	7.12
18	A	1291	1232	9.14
19	A	1238	1181	19.39
20	A	1157	1104	1.54
21	A	1131	1080	2.88
22	A	1101	1051	1.38
23	A	1023	976	0.42
24	A	974	929	10.80
25	A	856	817	15.72
26	A	837	799	4.18
27	A	692	661	21.79
28	A	636	607	50.58
29	A	474	453	1.90
30	A	378	360	1.45
31	A	286	273	0.15
32	A	248	237	0.41
33	A	222	212	2.71
34	A	189	180	5.07
35	A	117	112	4.59
36	A	102	98	2.33

Atom	x (Å)	y (Å)	z (Å)
H1	0.763	0.984	1.509
H2	-1.114	-1.810	-0.215
H3	-0.930	-0.951	1.356
C4	-0.965	-0.850	0.273
H5	0.173	0.033	-1.351
Cl6	1.704	-1.328	-0.032
C7	0.243	-0.101	-0.271
C8	0.564	1.207	0.454
H9	2.665	1.358	-0.121
H10	1.933	2.902	0.375
H11	1.551	2.211	-1.217
C12	1.759	1.968	-0.169
H13	-0.338	1.829	0.402
Cl14	-2.546	0.158	-0.113

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7816	2.5748	2.8063	3.0704	2.9338	2.1478	1.0962	2.5331	2.5167	3.0910	2.1851	1.7749	3.7759
H2	3.7816		1.8011	1.0873	2.5179	2.8652	2.1828	3.5170	4.9326	5.6424	4.9268	4.7466	3.7724	2.4363
H3	2.5748	1.8011		1.0883	3.0839	3.0020	2.1782	2.7755	4.5211	4.8991	4.7719	4.2514	2.9984	2.4493
C4	2.8063	1.0873	1.0883		2.1706	2.7293	1.5220	2.5701	4.2678	4.7424	4.2336	3.9446	2.7553	1.9145
H5	3.0704	2.5179	3.0839	2.1706		2.4364	1.0904	2.1884	3.0792	3.7828	2.5812	2.7674	2.5611	2.9899
Cl6	2.9338	2.8652	3.0020	2.7293	2.4364		1.9234	2.8222	2.8546	4.2558	3.7351	3.2994	3.7854	4.5036
C7	2.1478	2.1828	2.1782	1.5220	1.0904	1.9234		1.5297	2.8321	3.5060	2.8199	2.5672	2.1250	2.8053
C8	1.0962	3.5170	2.7755	2.5701	2.1884	2.8222	1.5297		2.1835	2.1799	2.1845	1.5472	1.0969	3.3311
H9	2.5331	4.9326	4.5211	4.2678	3.0792	2.8546	2.8321	2.1835		1.7789	1.7798	1.0931	3.0841	5.3477
H10	2.5167	5.6424	4.8991	4.7424	3.7828	4.2558	3.5060	2.1799	1.7789		1.7768	1.0947	2.5113	5.2754
H11	3.0910	4.9268	4.7719	4.2336	2.5812	3.7351	2.8199	2.1845	1.7798	1.7768		1.0956	2.5163	4.7138
C12	2.1851	4.7466	4.2514	3.9446	2.7674	3.2994	2.5672	1.5472	1.0931	1.0947	1.0956		2.1773	4.6705
H13	1.7749	3.7724	2.9984	2.7553	2.5611	3.7854	2.1250	1.0969	3.0841	2.5113	2.5163	2.1773		2.8170
Cl14	3.7759	2.4363	2.4493	1.9145	2.9899	4.5036	2.8053	3.3311	5.3477	5.2754	4.7138	4.6705	2.8170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.630	H1	C8	C12	110.344
H1	C8	H13	108.064	H2	C4	H3	111.756
H2	C4	C7	112.485	H2	C4	Cl14	105.152
H3	C4	C7	112.046	H3	C4	Cl14	106.011
C4	C7	H5	111.304	C4	C7	Cl6	104.167
C4	C7	C8	114.744	H5	C7	Cl6	104.469
H5	C7	C8	112.192	Cl6	C7	C8	109.103
C7	C4	Cl14	108.902	C7	C8	C12	113.090
C7	C8	H13	106.849	C8	C12	H9	110.398
C8	C12	H10	110.018	C8	C12	H11	110.325
H9	C12	H10	108.809	H9	C12	H11	108.815
H10	C12	H11	108.429	C12	C8	H13	109.689

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

using model chemistry: MP2/3-21G

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	ESP
1	H	0.209	0.074
2	H	0.268	0.231
3	H	0.259	0.221
4	C	-0.463	-0.375
5	H	0.264	0.180
6	Cl	-0.048	-0.201
7	C	-0.344	-0.018
8	C	-0.379	0.019
9	H	0.211	0.095
10	H	0.194	0.099
11	H	0.186	0.090
12	C	-0.537	-0.319
13	H	0.233	0.064
14	Cl	-0.056	-0.162

	x	y	z	Total
	0.349	0.697	0.270	0.825
CHELPG
AIM
ESP	0.308	0.669	0.237	0.774

	x	y	z
x	10.995	-1.914	0.443
y	-1.914	8.551	-0.254
z	0.443	-0.254	6.081

<r²>	337.686
(<r²>)^1/2	18.376

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

using model chemistry: MP2/3-21G

States and conformations

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