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	-1075.002404
Energy at 298.15K	-1075.011674
Nuclear repulsion energy	362.783818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3328	3005	0.00
2	A_g	3309	2988	0.00
3	A_g	3298	2978	0.00
4	A_g	3221	2908	0.00
5	A_g	1651	1491	0.00
6	A_g	1649	1488	0.00
7	A_g	1594	1439	0.00
8	A_g	1544	1394	0.00
9	A_g	1396	1261	0.00
10	A_g	1315	1188	0.00
11	A_g	1247	1126	0.00
12	A_g	1144	1033	0.00
13	A_g	928	838	0.00
14	A_g	703	634	0.00
15	A_g	512	463	0.00
16	A_g	362	326	0.00
17	A_g	289	261	0.00
18	A_g	241	218	0.00
19	A_u	3345	3020	12.34
20	A_u	3310	2989	15.56
21	A_u	3298	2977	20.53
22	A_u	3220	2907	21.93
23	A_u	1653	1492	25.72
24	A_u	1645	1485	14.10
25	A_u	1595	1440	23.58
26	A_u	1468	1326	1.74
27	A_u	1337	1207	79.06
28	A_u	1208	1091	21.06
29	A_u	1143	1032	19.95
30	A_u	1074	969	24.86
31	A_u	626	565	169.93
32	A_u	382	345	7.19
33	A_u	352	318	4.67
34	A_u	257	232	4.28
35	A_u	213	192	5.50
36	A_u	68	61	6.59

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.984	1.224	-1.603
Cl2	0.984	-1.224	1.603
C3	-1.878	-0.442	0.410
C4	1.878	0.442	-0.410
C5	-0.652	0.384	0.077
C6	0.652	-0.384	-0.077
H7	-2.763	0.178	0.388
H8	2.763	-0.178	-0.388
H9	1.782	0.867	-1.399
H10	-1.782	-0.867	1.399
H11	-2.009	-1.247	-0.302
H12	2.009	1.247	0.302
H13	0.527	-1.217	-0.747
H14	-0.527	1.217	0.747

	Cl1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
Cl1		4.4876	2.7620	3.1977	1.9073	2.7546	2.8676	4.1806	2.7961	3.7447	2.9748	3.5475	2.9952	2.3941
Cl2	4.4876		3.1977	2.7620	2.7546	1.9073	4.1806	2.8676	3.7447	2.7961	3.5475	2.9748	2.3941	2.9952
C3	2.7620	3.1977		3.9459	1.5162	2.5773	1.0804	4.7169	4.2882	1.0810	1.0822	4.2402	2.7794	2.1665
C4	3.1977	2.7620	3.9459		2.5773	1.5162	4.7169	1.0804	1.0810	4.2882	4.2402	1.0822	2.1665	2.7794
C5	1.9073	2.7546	1.5162	2.5773		1.5208	2.1439	3.4916	2.8873	2.1428	2.1557	2.8062	2.1523	1.0761
C6	2.7546	1.9073	2.5773	1.5162	1.5208		3.4916	2.1439	2.1428	2.8873	2.8062	2.1557	1.0761	2.1523
H7	2.8676	4.1806	1.0804	4.7169	2.1439	3.4916		5.5913	4.9322	1.7540	1.7532	4.8911	3.7492	2.4917
H8	4.1806	2.8676	4.7169	1.0804	3.4916	2.1439	5.5913		1.7540	4.9322	4.8911	1.7532	2.4917	3.7492
H9	2.7961	3.7447	4.2882	1.0810	2.8873	2.1428	4.9322	1.7540		4.8522	4.4774	1.7578	2.5187	3.1720
H10	3.7447	2.7961	1.0810	4.2882	2.1428	2.8873	1.7540	4.9322	4.8522		1.7578	4.4774	3.1720	2.5187
H11	2.9748	3.5475	1.0822	4.2402	2.1557	2.8062	1.7532	4.8911	4.4774	1.7578		4.7676	2.5750	3.0608
H12	3.5475	2.9748	4.2402	1.0822	2.8062	2.1557	4.8911	1.7532	1.7578	4.4774	4.7676		3.0608	2.5750
H13	2.9952	2.3941	2.7794	2.1665	2.1523	1.0761	3.7492	2.4917	2.5187	3.1720	2.5750	3.0608		3.0443
H14	2.3941	2.9952	2.1665	2.7794	1.0761	2.1523	2.4917	3.7492	3.1720	2.5187	3.0608	2.5750	3.0443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C5	C3	107.008	Cl1	C5	C6	106.390
Cl1	C5	H14	103.177	Cl2	C6	C4	107.008
Cl2	C6	C5	106.390	Cl2	C6	H13	103.177
C3	C5	C6	116.122	C3	C5	H14	112.272
C4	C6	C5	116.122	C4	C6	H13	112.272
C5	C3	H7	110.179	C5	C3	H10	110.056
C5	C3	H11	111.014	C5	C6	H13	110.781
C6	C4	H8	110.179	C6	C4	H9	110.056
C6	C4	H12	111.014	C6	C5	H14	110.781
H7	C3	H10	108.495	H7	C3	H11	108.329
H8	C4	H9	108.495	H8	C4	H12	108.329
H9	C4	H12	108.703	H10	C3	H11	108.703

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

using model chemistry: HF/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	CHELPG
1	Cl	-0.093	-0.301
2	Cl	-0.093	-0.301
3	C	-0.440	-0.251
4	C	-0.440	-0.251
5	C	-0.297	0.166
6	C	-0.297	0.166
7	H	0.194	0.099
8	H	0.194	0.099
9	H	0.207	0.089
10	H	0.207	0.089
11	H	0.183	0.088
12	H	0.183	0.088
13	H	0.247	0.110
14	H	0.247	0.110

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG	0.000	0.000	0.000	0.000
AIM
ESP

	x	y	z
x	7.879	-0.637	0.984
y	-0.637	7.998	-2.784
z	0.984	-2.784	10.637

<r²>	302.575
(<r²>)^1/2	17.395

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

using model chemistry: HF/6-31G

States and conformations

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