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	-1076.193363
Energy at 298.15K	-1076.202565
HF Energy	-1075.180738
Nuclear repulsion energy	370.898316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3203	3034	0.00
2	A_g	3190	3022	0.00
3	A_g	3131	2966	0.00
4	A_g	3098	2934	0.00
5	A_g	1535	1454	0.00
6	A_g	1526	1446	0.00
7	A_g	1453	1376	0.00
8	A_g	1417	1342	0.00
9	A_g	1338	1268	0.00
10	A_g	1215	1151	0.00
11	A_g	1176	1114	0.00
12	A_g	1068	1012	0.00
13	A_g	890	843	0.00
14	A_g	751	711	0.00
15	A_g	493	467	0.00
16	A_g	366	346	0.00
17	A_g	300	284	0.00
18	A_g	232	220	0.00
19	A_u	3204	3034	13.54
20	A_u	3191	3022	24.70
21	A_u	3146	2979	11.11
22	A_u	3097	2933	15.61
23	A_u	1536	1455	25.19
24	A_u	1522	1442	10.56
25	A_u	1453	1376	27.57
26	A_u	1344	1273	6.15
27	A_u	1284	1216	33.10
28	A_u	1127	1067	9.65
29	A_u	1057	1001	33.75
30	A_u	1000	947	11.84
31	A_u	716	678	58.02
32	A_u	377	357	2.05
33	A_u	343	325	1.93
34	A_u	263	249	2.61
35	A_u	205	194	1.75
36	A_u	62	59	3.20

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.951	1.175	-1.543
Cl2	0.951	-1.175	1.543
C3	-1.869	-0.438	0.408
C4	1.869	0.438	-0.408
C5	-0.652	0.394	0.051
C6	0.652	-0.394	-0.051
H7	-2.765	0.183	0.384
H8	2.765	-0.183	-0.384
H9	1.767	0.862	-1.406
H10	-1.767	-0.862	1.406
H11	-1.997	-1.251	-0.311
H12	1.997	1.251	0.311
H13	0.514	-1.209	-0.766
H14	-0.514	1.209	0.766

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.3198	2.6924	3.1283	1.7997	2.6938	2.8263	4.1231	2.7390	3.6756	2.9147	3.4832	2.9042	2.3494
Cl2	4.3198		3.1283	2.6924	2.6938	1.7997	4.1231	2.8263	3.6756	2.7390	3.4832	2.9147	2.3494	2.9042
C3	2.6924	3.1283		3.9255	1.5171	2.5628	1.0906	4.7088	4.2660	1.0898	1.0922	4.2202	2.7662	2.1627
C4	3.1283	2.6924	3.9255		2.5628	1.5171	4.7088	1.0906	1.0898	4.2660	4.2202	1.0922	2.1627	2.7662
C5	1.7997	2.6938	1.5171	2.5628		1.5264	2.1502	3.4927	2.8618	2.1579	2.1551	2.7961	2.1435	1.0929
C6	2.6938	1.7997	2.5628	1.5171	1.5264		3.4927	2.1502	2.1579	2.8618	2.7961	2.1551	1.0929	2.1435
H7	2.8263	4.1231	1.0906	4.7088	2.1502	3.4927		5.5960	4.9198	1.7706	1.7688	4.8812	3.7437	2.5033
H8	4.1231	2.8263	4.7088	1.0906	3.4927	2.1502	5.5960		1.7706	4.9198	4.8812	1.7688	2.5033	3.7437
H9	2.7390	3.6756	4.2660	1.0898	2.8618	2.1579	4.9198	1.7706		4.8336	4.4527	1.7757	2.5033	3.1685
H10	3.6756	2.7390	1.0898	4.2660	2.1579	2.8618	1.7706	4.9198	4.8336		1.7757	4.4527	3.1685	2.5033
H11	2.9147	3.4832	1.0922	4.2202	2.1551	2.7961	1.7688	4.8812	4.4527	1.7757		4.7535	2.5524	3.0671
H12	3.4832	2.9147	4.2202	1.0922	2.7961	2.1551	4.8812	1.7688	1.7757	4.4527	4.7535		3.0671	2.5524
H13	2.9042	2.3494	2.7662	2.1627	2.1435	1.0929	3.7437	2.5033	2.5033	3.1685	2.5524	3.0671		3.0410
H14	2.3494	2.9042	2.1627	2.7662	1.0929	2.1435	2.5033	3.7437	3.1685	2.5033	3.0671	2.5524	3.0410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.229	Cl1	C5	C6	107.889
Cl1	C5	H14	106.035	Cl2	C6	C4	108.229
Cl2	C6	C5	107.889	Cl2	C6	H13	106.035
C3	C5	C6	114.715	C3	C5	H14	110.863
C4	C6	C5	114.715	C4	C6	H13	110.863
C5	C3	H7	110.005	C5	C3	H10	110.673
C5	C3	H11	110.307	C5	C6	H13	108.712
C6	C4	H8	110.005	C6	C4	H9	110.673
C6	C4	H12	110.307	C6	C5	H14	108.712
H7	C3	H10	108.594	H7	C3	H11	108.264
H8	C4	H9	108.594	H8	C4	H12	108.264
H9	C4	H12	108.941	H10	C3	H11	108.941

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

using model chemistry: MP2=FULL/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

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

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