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	-1077.274358
Energy at 298.15K	-1077.265787
HF Energy	-1077.668204
Nuclear repulsion energy	356.942794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3061	2.20
2	A	3126	3016	18.48
3	A	3111	3002	34.79
4	A	3105	2997	6.13
5	A	3098	2990	0.26
6	A	3075	2967	2.74
7	A	3042	2935	24.94
8	A	3037	2931	7.20
9	A	1507	1455	5.60
10	A	1498	1446	5.36
11	A	1481	1429	3.24
12	A	1475	1424	3.16
13	A	1416	1366	2.05
14	A	1397	1348	0.22
15	A	1337	1291	6.10
16	A	1321	1275	2.22
17	A	1289	1244	10.96
18	A	1241	1197	10.76
19	A	1197	1155	15.23
20	A	1125	1086	1.32
21	A	1093	1054	1.28
22	A	1066	1028	3.57
23	A	1030	994	0.58
24	A	949	916	7.97
25	A	827	798	5.44
26	A	814	786	10.79
27	A	727	701	47.57
28	A	652	629	49.62
29	A	459	443	1.87
30	A	381	368	1.84
31	A	292	281	0.08
32	A	241	232	0.50
33	A	217	209	2.85
34	A	188	181	3.71
35	A	111	108	3.65
36	A	93	89	1.29

Atom	x (Å)	y (Å)	z (Å)
H1	0.813	0.974	1.508
H2	-1.176	-1.751	-0.179
H3	-0.989	-0.881	1.365
C4	-1.016	-0.777	0.280
H5	0.176	0.019	-1.329
Cl6	1.577	-1.370	-0.035
C7	0.253	-0.120	-0.249
C8	0.635	1.183	0.447
H9	2.741	1.278	-0.108
H10	2.035	2.835	0.352
H11	1.662	2.129	-1.225
C12	1.840	1.894	-0.170
H13	-0.245	1.835	0.395
Cl14	-2.476	0.222	-0.120

	H1	H2	H3	C4	H5	Cl6	C7	C8	H9	H10	H11	C12	H13	Cl14
H1		3.7719	2.5902	2.8142	3.0608	2.9085	2.1444	1.0963	2.5339	2.5084	3.0859	2.1715	1.7603	3.7463
H2	3.7719		1.7819	1.0882	2.5068	2.7826	2.1697	3.5033	4.9522	5.6233	4.9194	4.7306	3.7492	2.3629
H3	2.5902	1.7819		1.0903	3.0704	2.9630	2.1744	2.7817	4.5545	4.8969	4.7745	4.2495	2.9790	2.3738
C4	2.8142	1.0882	1.0903		2.1552	2.6780	1.5242	2.5675	4.3000	4.7287	4.2287	3.9360	2.7263	1.8138
H5	3.0608	2.5068	3.0704	2.1552		2.3597	1.0918	2.1719	3.1077	3.7698	2.5827	2.7618	2.5392	2.9215
Cl6	2.9085	2.7826	2.9630	2.6780	2.3597		1.8331	2.7631	2.8940	4.2475	3.6967	3.2772	3.7116	4.3549
C7	2.1444	2.1697	2.1744	1.5242	1.0918	1.8331		1.5250	2.8573	3.5024	2.8273	2.5649	2.1179	2.7536
C8	1.0963	3.5033	2.7817	2.5675	2.1719	2.7631	1.5250		2.1802	2.1681	2.1783	1.5293	1.0963	3.3046
H9	2.5339	4.9522	4.5545	4.3000	3.1077	2.8940	2.8573	2.1802		1.7698	1.7706	1.0930	3.0785	5.3230
H10	2.5084	5.6233	4.8969	4.7287	3.7698	4.2475	3.5024	2.1681	1.7698		1.7675	1.0936	2.4897	5.2348
H11	3.0859	4.9194	4.7745	4.2287	2.5827	3.6967	2.8273	2.1783	1.7706	1.7675		1.0954	2.5191	4.6886
C12	2.1715	4.7306	4.2495	3.9360	2.7618	3.2772	2.5649	1.5293	1.0930	1.0936	1.0954		2.1605	4.6289
H13	1.7603	3.7492	2.9790	2.7263	2.5392	3.7116	2.1179	1.0963	3.0785	2.4897	2.5191	2.1605		2.8015
Cl14	3.7463	2.3629	2.3738	1.8138	2.9215	4.3549	2.7536	3.3046	5.3230	5.2348	4.6886	4.6289	2.8015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	C7	108.611	H1	C8	C12	110.434
H1	C8	H13	106.985	H2	C4	H3	109.584
H2	C4	C7	110.955	H2	C4	Cl14	106.634
H3	C4	C7	111.173	H3	C4	Cl14	107.238
C4	C7	H5	109.614	C4	C7	Cl6	105.926
C4	C7	C8	114.363	H5	C7	Cl6	105.087
H5	C7	C8	110.821	Cl6	C7	C8	110.521
C7	C4	Cl14	111.087	C7	C8	C12	114.168
C7	C8	H13	106.817	C8	C12	H9	111.477
C8	C12	H10	110.328	C8	C12	H11	111.074
H9	C12	H10	108.057	H9	C12	H11	108.068
H10	C12	H11	107.697	C12	C8	H13	109.526

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)

using model chemistry: G4

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	H	0.116
2	H	0.168
3	H	0.161
4	C	-0.182
5	H	0.143
6	Cl	-0.200
7	C	0.023
8	C	-0.174
9	H	0.142
10	H	0.121
11	H	0.120
12	C	-0.392
13	H	0.137
14	Cl	-0.183

	x	y	z	Total
	0.312	0.656	0.265	0.773
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	325.155
(<r²>)^1/2	18.032

All results from a given calculation for C4H8Cl2 (Butane, 1,2-dichloro-)

using model chemistry: G4

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,2-dichloro-)