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	-1077.712080
Energy at 298.15K	-1077.721131
Nuclear repulsion energy	369.427598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3166	3021	0.00
2	A_g	3158	3014	0.00
3	A_g	3119	2977	0.00
4	A_g	3078	2938	0.00
5	A_g	1513	1444	0.00
6	A_g	1510	1441	0.00
7	A_g	1433	1368	0.00
8	A_g	1409	1345	0.00
9	A_g	1305	1245	0.00
10	A_g	1194	1139	0.00
11	A_g	1158	1105	0.00
12	A_g	1045	997	0.00
13	A_g	865	826	0.00
14	A_g	714	681	0.00
15	A_g	482	460	0.00
16	A_g	350	334	0.00
17	A_g	287	274	0.00
18	A_g	231	221	0.00
19	A_u	3167	3022	21.42
20	A_u	3161	3017	38.73
21	A_u	3133	2990	6.70
22	A_u	3077	2937	20.55
23	A_u	1515	1446	22.42
24	A_u	1505	1437	11.68
25	A_u	1432	1367	25.37
26	A_u	1333	1272	4.29
27	A_u	1253	1196	39.00
28	A_u	1111	1060	10.85
29	A_u	1037	990	36.62
30	A_u	988	943	16.60
31	A_u	669	638	88.29
32	A_u	363	346	3.08
33	A_u	335	320	2.48
34	A_u	249	238	3.06
35	A_u	203	194	2.48
36	A_u	64	61	3.70

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.957	1.185	-1.553
Cl2	0.957	-1.185	1.553
C3	-1.870	-0.437	0.405
C4	1.870	0.437	-0.405
C5	-0.654	0.391	0.054
C6	0.654	-0.391	-0.054
H7	-2.766	0.184	0.391
H8	2.766	-0.184	-0.391
H9	1.764	0.866	-1.401
H10	-1.764	-0.866	1.401
H11	-2.007	-1.251	-0.311
H12	2.007	1.251	0.311
H13	0.523	-1.215	-0.755
H14	-0.523	1.215	0.755

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3511	2.7020	3.1421	1.8179	2.7068	2.8377	4.1331	2.7443	3.6862	2.9291	3.5021	2.9309	2.3489
Cl2	4.3511		3.1421	2.7020	2.7068	1.8179	4.1331	2.8377	3.6862	2.7443	3.5021	2.9291	2.3489	2.9309
C3	2.7020	3.1421		3.9261	1.5130	2.5659	1.0896	4.7105	4.2629	1.0900	1.0916	4.2301	2.7714	2.1607
C4	3.1421	2.7020	3.9261		2.5659	1.5130	4.7105	1.0896	1.0900	4.2629	4.2301	1.0916	2.1607	2.7714
C5	1.8179	2.7068	1.5130	2.5659		1.5269	2.1485	3.4955	2.8618	2.1514	2.1582	2.8083	2.1490	1.0905
C6	2.7068	1.8179	2.5659	1.5130	1.5269		3.4955	2.1485	2.1514	2.8618	2.8083	2.1582	1.0905	2.1490
H7	2.8377	4.1331	1.0896	4.7105	2.1485	3.4955		5.5980	4.9190	1.7677	1.7675	4.8911	3.7533	2.4947
H8	4.1331	2.8377	4.7105	1.0896	3.4955	2.1485	5.5980		1.7677	4.9190	4.8911	1.7675	2.4947	3.7533
H9	2.7443	3.6862	4.2629	1.0900	2.8618	2.1514	4.9190	1.7677		4.8276	4.4602	1.7714	2.5076	3.1633
H10	3.6862	2.7443	1.0900	4.2629	2.1514	2.8618	1.7677	4.9190	4.8276		1.7714	4.4602	3.1633	2.5076
H11	2.9291	3.5021	1.0916	4.2301	2.1582	2.8083	1.7675	4.8911	4.4602	1.7714		4.7704	2.5696	3.0688
H12	3.5021	2.9291	4.2301	1.0916	2.8083	2.1582	4.8911	1.7675	1.7714	4.4602	4.7704		3.0688	2.5696
H13	2.9309	2.3489	2.7714	2.1607	2.1490	1.0905	3.7533	2.4947	2.5076	3.1633	2.5696	3.0688		3.0469
H14	2.3489	2.9309	2.1607	2.7714	1.0905	2.1490	2.4947	3.7533	3.1633	2.5076	3.0688	2.5696	3.0469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.072	Cl1	C5	C6	107.728
Cl1	C5	H14	104.955	Cl2	C6	C4	108.072
Cl2	C6	C5	107.728	Cl2	C6	H13	104.955
C3	C5	C6	115.144	C3	C5	H14	111.140
C4	C6	C5	115.144	C4	C6	H13	111.140
C5	C3	H7	110.220	C5	C3	H10	110.432
C5	C3	H11	110.873	C5	C6	H13	109.243
C6	C4	H8	110.220	C6	C4	H9	110.432
C6	C4	H12	110.873	C6	C5	H14	109.243
H7	C3	H10	108.397	H7	C3	H11	108.263
H8	C4	H9	108.397	H8	C4	H12	108.263
H9	C4	H12	108.583	H10	C3	H11	108.583

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)

using model chemistry: mPW1PW91/6-311G*

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	-0.077
2	Cl	-0.077
3	C	-0.624
4	C	-0.624
5	C	-0.343
6	C	-0.343
7	H	0.254
8	H	0.254
9	H	0.263
10	H	0.263
11	H	0.241
12	H	0.241
13	H	0.286
14	H	0.286

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	290.824
(<r²>)^1/2	17.054

All results from a given calculation for C4H8Cl2 (Butane, 2,3-dichloro-, (r*,s*)-)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 2,3-dichloro-, (r,s)-)