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	-1077.662693
Energy at 298.15K	-1077.671672
Nuclear repulsion energy	366.138005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3153	3030	0.00
2	A_g	3145	3022	0.00
3	A_g	3107	2985	0.00
4	A_g	3067	2946	0.00
5	A_g	1507	1448	0.00
6	A_g	1506	1447	0.00
7	A_g	1429	1373	0.00
8	A_g	1403	1348	0.00
9	A_g	1287	1237	0.00
10	A_g	1183	1136	0.00
11	A_g	1140	1095	0.00
12	A_g	1035	994	0.00
13	A_g	848	815	0.00
14	A_g	690	663	0.00
15	A_g	477	458	0.00
16	A_g	342	328	0.00
17	A_g	280	269	0.00
18	A_g	235	225	0.00
19	A_u	3154	3031	16.75
20	A_u	3147	3024	32.35
21	A_u	3120	2997	5.99
22	A_u	3066	2946	17.78
23	A_u	1509	1450	15.17
24	A_u	1502	1443	8.43
25	A_u	1429	1373	17.16
26	A_u	1331	1279	4.79
27	A_u	1232	1183	44.59
28	A_u	1098	1055	12.71
29	A_u	1026	986	24.57
30	A_u	979	941	19.47
31	A_u	635	611	92.78
32	A_u	358	344	3.94
33	A_u	335	322	3.14
34	A_u	248	238	3.50
35	A_u	205	197	3.63
36	A_u	68	65	3.37

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.965	1.199	-1.574
Cl2	0.965	-1.199	1.574
C3	-1.884	-0.441	0.407
C4	1.884	0.441	-0.407
C5	-0.659	0.391	0.055
C6	0.659	-0.391	-0.055
H7	-2.779	0.184	0.397
H8	2.779	-0.184	-0.397
H9	1.769	0.871	-1.404
H10	-1.769	-0.871	1.404
H11	-2.021	-1.254	-0.312
H12	2.021	1.254	0.312
H13	0.530	-1.220	-0.755
H14	-0.530	1.220	0.755

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.4023	2.7304	3.1705	1.8433	2.7336	2.8642	4.1614	2.7586	3.7146	2.9535	3.5323	2.9596	2.3686
Cl2	4.4023		3.1705	2.7304	2.7336	1.8433	4.1614	2.8642	3.7146	2.7586	3.5323	2.9535	2.3686	2.9596
C3	2.7304	3.1705		3.9540	1.5223	2.5846	1.0919	4.7387	4.2828	1.0923	1.0938	4.2580	2.7898	2.1710
C4	3.1705	2.7304	3.9540		2.5846	1.5223	4.7387	1.0919	1.0923	4.2828	4.2580	1.0938	2.1710	2.7898
C5	1.8433	2.7336	1.5223	2.5846		1.5363	2.1579	3.5149	2.8725	2.1557	2.1674	2.8271	2.1601	1.0924
C6	2.7336	1.8433	2.5846	1.5223	1.5363		3.5149	2.1579	2.1557	2.8725	2.8271	2.1674	1.0924	2.1601
H7	2.8642	4.1614	1.0919	4.7387	2.1579	3.5149		5.6268	4.9396	1.7747	1.7729	4.9191	3.7747	2.5022
H8	4.1614	2.8642	4.7387	1.0919	3.5149	2.1579	5.6268		1.7747	4.9396	4.9191	1.7729	2.5022	3.7747
H9	2.7586	3.7146	4.2828	1.0923	2.8725	2.1557	4.9396	1.7747		4.8412	4.4803	1.7763	2.5162	3.1727
H10	3.7146	2.7586	1.0923	4.2828	2.1557	2.8725	1.7747	4.9396	4.8412		1.7763	4.4803	3.1727	2.5162
H11	2.9535	3.5323	1.0938	4.2580	2.1674	2.8271	1.7729	4.9191	4.4803	1.7763		4.7980	2.5897	3.0794
H12	3.5323	2.9535	4.2580	1.0938	2.8271	2.1674	4.9191	1.7729	1.7763	4.4803	4.7980		3.0794	2.5897
H13	2.9596	2.3686	2.7898	2.1710	2.1601	1.0924	3.7747	2.5022	2.5162	3.1727	2.5897	3.0794		3.0591
H14	2.3686	2.9596	2.1710	2.7898	1.0924	2.1601	2.5022	3.7747	3.1727	2.5162	3.0794	2.5897	3.0591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	108.064	Cl1	C5	C6	107.620
Cl1	C5	H14	104.655	Cl2	C6	C4	108.064
Cl2	C6	C5	107.620	Cl2	C6	H13	104.655
C3	C5	C6	115.345	C3	C5	H14	111.194
C4	C6	C5	115.345	C4	C6	H13	111.194
C5	C3	H7	110.183	C5	C3	H10	109.988
C5	C3	H11	110.825	C5	C6	H13	109.346
C6	C4	H8	110.183	C6	C4	H9	109.988
C6	C4	H12	110.825	C6	C5	H14	109.346
H7	C3	H10	108.683	H7	C3	H11	108.417
H8	C4	H9	108.683	H8	C4	H12	108.417
H9	C4	H12	108.690	H10	C3	H11	108.690

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

using model chemistry: B3LYP/6-31G**

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	-0.095
2	Cl	-0.095
3	C	-0.306
4	C	-0.306
5	C	-0.160
6	C	-0.160
7	H	0.130
8	H	0.130
9	H	0.143
10	H	0.143
11	H	0.126
12	H	0.126
13	H	0.162
14	H	0.162

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	9.248	-0.481	0.700
y	-0.481	8.609	-2.245
z	0.700	-2.245	10.411

<r²>	295.325
(<r²>)^1/2	17.185

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

using model chemistry: B3LYP/6-31G**

States and conformations

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