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	-1077.712247
Energy at 298.15K	-1077.721109
HF Energy	-1077.712247
Nuclear repulsion energy	366.803700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3086	3042	0.00
2	A_g	3077	3034	0.00
3	A_g	3037	2995	0.00
4	A_g	3002	2960	0.00
5	A_g	1466	1445	0.00
6	A_g	1465	1444	0.00
7	A_g	1387	1367	0.00
8	A_g	1364	1345	0.00
9	A_g	1242	1224	0.00
10	A_g	1152	1136	0.00
11	A_g	1112	1096	0.00
12	A_g	1006	992	0.00
13	A_g	824	813	0.00
14	A_g	656	647	0.00
15	A_g	468	461	0.00
16	A_g	334	330	0.00
17	A_g	274	271	0.00
18	A_g	226	223	0.00
19	A_u	3087	3044	23.96
20	A_u	3080	3036	37.42
21	A_u	3051	3009	6.62
22	A_u	3001	2959	23.94
23	A_u	1468	1448	15.60
24	A_u	1460	1440	8.29
25	A_u	1387	1368	19.65
26	A_u	1298	1280	3.44
27	A_u	1189	1172	33.92
28	A_u	1071	1056	10.73
29	A_u	1001	987	20.22
30	A_u	955	942	21.12
31	A_u	603	595	89.66
32	A_u	351	346	3.74
33	A_u	328	323	3.22
34	A_u	242	239	3.42
35	A_u	201	198	3.08
36	A_u	62	61	2.93

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.959	1.198	-1.572
Cl2	0.959	-1.198	1.572
C3	-1.878	-0.440	0.407
C4	1.878	0.440	-0.407
C5	-0.656	0.391	0.058
C6	0.656	-0.391	-0.058
H7	-2.774	0.184	0.393
H8	2.774	-0.184	-0.393
H9	1.761	0.870	-1.404
H10	-1.761	-0.870	1.404
H11	-2.008	-1.253	-0.313
H12	2.008	1.253	0.313
H13	0.523	-1.222	-0.755
H14	-0.523	1.222	0.755

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3940	2.7278	3.1597	1.8442	2.7248	2.8606	4.1519	2.7456	3.7117	2.9484	3.5161	2.9534	2.3670
Cl2	4.3940		3.1597	2.7278	2.7248	1.8442	4.1519	2.8606	3.7117	2.7456	3.5161	2.9484	2.3670	2.9534
C3	2.7278	3.1597		3.9423	1.5184	2.5763	1.0918	4.7273	4.2707	1.0926	1.0938	4.2399	2.7797	2.1715
C4	3.1597	2.7278	3.9423		2.5763	1.5184	4.7273	1.0918	1.0926	4.2707	4.2399	1.0938	2.1715	2.7797
C5	1.8442	2.7248	1.5184	2.5763		1.5310	2.1548	3.5067	2.8653	2.1503	2.1609	2.8115	2.1566	1.0920
C6	2.7248	1.8442	2.5763	1.5184	1.5310		3.5067	2.1548	2.1503	2.8653	2.8115	2.1609	1.0920	2.1566
H7	2.8606	4.1519	1.0918	4.7273	2.1548	3.5067		5.6157	4.9266	1.7771	1.7747	4.9011	3.7639	2.5046
H8	4.1519	2.8606	4.7273	1.0918	3.5067	2.1548	5.6157		1.7771	4.9266	4.9011	1.7747	2.5046	3.7639
H9	2.7456	3.7117	4.2707	1.0926	2.8653	2.1503	4.9266	1.7771		4.8294	4.4617	1.7769	2.5156	3.1631
H10	3.7117	2.7456	1.0926	4.2707	2.1503	2.8653	1.7771	4.9266	4.8294		1.7769	4.4617	3.1631	2.5156
H11	2.9484	3.5161	1.0938	4.2399	2.1609	2.8115	1.7747	4.9011	4.4617	1.7769		4.7754	2.5702	3.0770
H12	3.5161	2.9484	4.2399	1.0938	2.8115	2.1609	4.9011	1.7747	1.7769	4.4617	4.7754		3.0770	2.5702
H13	2.9534	2.3670	2.7797	2.1715	2.1566	1.0920	3.7639	2.5046	2.5156	3.1631	2.5702	3.0770		3.0567
H14	2.3670	2.9534	2.1715	2.7797	1.0920	2.1566	2.5046	3.7639	3.1631	2.5156	3.0770	2.5702	3.0567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.188	Cl1	C5	C6	108.068
Cl1	C5	H14	104.980	Cl2	C6	C4	108.188
Cl2	C6	C5	108.068	Cl2	C6	H13	104.980
C3	C5	C6	115.200	C3	C5	H14	110.922
C4	C6	C5	115.200	C4	C6	H13	110.922
C5	C3	H7	110.207	C5	C3	H10	110.151
C5	C3	H11	110.462	C5	C6	H13	108.948
C6	C4	H8	110.207	C6	C4	H9	110.151
C6	C4	H12	110.462	C6	C5	H14	108.948
H7	C3	H10	108.760	H7	C3	H11	108.458
H8	C4	H9	108.760	H8	C4	H12	108.458
H9	C4	H12	108.754	H10	C3	H11	108.754

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

using model chemistry: B97D3/cc-pVTZ

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	-0.190
2	Cl	-0.190
3	C	-0.235
4	C	-0.235
5	C	0.013
6	C	0.013
7	H	0.101
8	H	0.101
9	H	0.104
10	H	0.104
11	H	0.090
12	H	0.090
13	H	0.117
14	H	0.117

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	11.356	-0.418	0.625
y	-0.418	10.206	-2.388
z	0.625	-2.388	11.889

<r²>	294.209
(<r²>)^1/2	17.153

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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