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	-1077.523702
Energy at 298.15K	-1077.532444
Nuclear repulsion energy	363.323839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3062	3045	0.00
2	A_g	3054	3038	0.00
3	A_g	3014	2997	0.00
4	A_g	2982	2966	0.00
5	A_g	1455	1447	0.00
6	A_g	1453	1445	0.00
7	A_g	1374	1367	0.00
8	A_g	1349	1342	0.00
9	A_g	1227	1220	0.00
10	A_g	1137	1130	0.00
11	A_g	1097	1091	0.00
12	A_g	994	988	0.00
13	A_g	811	806	0.00
14	A_g	647	643	0.00
15	A_g	459	456	0.00
16	A_g	325	323	0.00
17	A_g	266	265	0.00
18	A_g	224	223	0.00
19	A_u	3063	3046	20.33
20	A_u	3057	3040	29.32
21	A_u	3028	3011	5.38
22	A_u	2982	2965	17.65
23	A_u	1456	1448	10.65
24	A_u	1450	1442	7.81
25	A_u	1374	1367	12.79
26	A_u	1286	1279	5.19
27	A_u	1174	1167	42.84
28	A_u	1057	1052	10.89
29	A_u	989	983	17.31
30	A_u	944	939	21.47
31	A_u	595	592	90.88
32	A_u	342	340	3.82
33	A_u	322	321	3.30
34	A_u	235	234	3.16
35	A_u	196	195	3.75
36	A_u	65	65	3.11

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.974	1.208	-1.587
Cl2	0.974	-1.208	1.587
C3	-1.897	-0.444	0.410
C4	1.897	0.444	-0.410
C5	-0.663	0.391	0.060
C6	0.663	-0.391	-0.060
H7	-2.796	0.186	0.400
H8	2.796	-0.186	-0.400
H9	1.781	0.880	-1.412
H10	-1.781	-0.880	1.412
H11	-2.036	-1.261	-0.315
H12	2.036	1.261	0.315
H13	0.534	-1.231	-0.756
H14	-0.534	1.231	0.756

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.4393	2.7514	3.1954	1.8648	2.7508	2.8832	4.1915	2.7799	3.7428	2.9734	3.5609	2.9857	2.3842
Cl2	4.4393		3.1954	2.7514	2.7508	1.8648	4.1915	2.8832	3.7428	2.7799	3.5609	2.9734	2.3842	2.9857
C3	2.7514	3.1954		3.9817	1.5310	2.6028	1.0984	4.7695	4.3129	1.0993	1.1005	4.2876	2.8084	2.1875
C4	3.1954	2.7514	3.9817		2.6028	1.5310	4.7695	1.0984	1.0993	4.3129	4.2876	1.1005	2.1875	2.8084
C5	1.8648	2.7508	1.5310	2.6028		1.5435	2.1703	3.5367	2.8946	2.1668	2.1807	2.8466	2.1748	1.0985
C6	2.7508	1.8648	2.6028	1.5310	1.5435		3.5367	2.1703	2.1668	2.8946	2.8466	2.1807	1.0985	2.1748
H7	2.8832	4.1915	1.0984	4.7695	2.1703	3.5367		5.6617	4.9716	1.7868	1.7838	4.9511	3.7994	2.5175
H8	4.1915	2.8832	4.7695	1.0984	3.5367	2.1703	5.6617		1.7868	4.9716	4.9511	1.7838	2.5175	3.7994
H9	2.7799	3.7428	4.3129	1.0993	2.8946	2.1668	4.9716	1.7868		4.8749	4.5118	1.7872	2.5383	3.1914
H10	3.7428	2.7799	1.0993	4.3129	2.1668	2.8946	1.7868	4.9716	4.8749		1.7872	4.5118	3.1914	2.5383
H11	2.9734	3.5609	1.1005	4.2876	2.1807	2.8466	1.7838	4.9511	4.5118	1.7872		4.8307	2.6077	3.1005
H12	3.5609	2.9734	4.2876	1.1005	2.8466	2.1807	4.9511	1.7838	1.7872	4.5118	4.8307		3.1005	2.6077
H13	2.9857	2.3842	2.8084	2.1875	2.1748	1.0985	3.7994	2.5175	2.5383	3.1914	2.6077	3.1005		3.0807
H14	2.3842	2.9857	2.1875	2.8084	1.0985	2.1748	2.5175	3.7994	3.1914	2.5383	3.1005	2.6077	3.0807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.832	Cl1	C5	C6	107.250
Cl1	C5	H14	104.128	Cl2	C6	C4	107.832
Cl2	C6	C5	107.250	Cl2	C6	H13	104.128
C3	C5	C6	115.684	C3	C5	H14	111.535
C4	C6	C5	115.684	C4	C6	H13	111.535
C5	C3	H7	110.171	C5	C3	H10	109.850
C5	C3	H11	110.874	C5	C6	H13	109.660
C6	C4	H8	110.171	C6	C4	H9	109.850
C6	C4	H12	110.874	C6	C5	H14	109.660
H7	C3	H10	108.790	H7	C3	H11	108.431
H8	C4	H9	108.790	H8	C4	H12	108.431
H9	C4	H12	108.675	H10	C3	H11	108.675

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.210
2	Cl	-0.210
3	C	-0.355
4	C	-0.355
5	C	0.059
6	C	0.059
7	H	0.123
8	H	0.123
9	H	0.139
10	H	0.139
11	H	0.121
12	H	0.121
13	H	0.122
14	H	0.122

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	10.517	-0.505	0.737
y	-0.505	9.633	-2.337
z	0.737	-2.337	11.244

<r²>	299.373
(<r²>)^1/2	17.302

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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