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	-1076.189805
Energy at 298.15K	-1076.199054
HF Energy	-1075.182048
Nuclear repulsion energy	351.415039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3043	5.11
2	A	3192	3023	13.06
3	A	3177	3009	16.58
4	A	3155	2988	7.26
5	A	3133	2967	16.31
6	A	3125	2959	6.53
7	A	3093	2929	12.73
8	A	3085	2922	7.33
9	A	1534	1453	6.29
10	A	1526	1446	9.66
11	A	1524	1444	5.32
12	A	1510	1430	1.62
13	A	1450	1374	10.02
14	A	1433	1357	17.79
15	A	1383	1310	7.20
16	A	1370	1297	18.66
17	A	1337	1266	19.44
18	A	1309	1240	9.21
19	A	1227	1162	4.33
20	A	1165	1104	8.42
21	A	1151	1090	2.70
22	A	1106	1047	2.79
23	A	1070	1014	13.69
24	A	993	941	1.92
25	A	948	898	5.75
26	A	810	767	29.05
27	A	801	759	8.73
28	A	676	640	20.64
29	A	453	429	2.25
30	A	423	401	3.25
31	A	353	334	2.19
32	A	268	254	0.41
33	A	250	237	0.18
34	A	156	148	2.08
35	A	118	112	0.84
36	A	77	73	3.49

Atom	x (Å)	y (Å)	z (Å)
C1	-2.167	1.506	-0.102
H2	-2.200	1.522	-1.193
H3	-3.176	1.329	0.271
H4	-1.831	2.484	0.253
C5	-1.213	0.430	0.383
H6	-1.210	0.395	1.475
Cl7	-1.828	-1.179	-0.139
C8	0.202	0.635	-0.136
H9	0.510	1.654	0.125
H10	0.201	0.561	-1.227
C11	1.203	-0.345	0.443
H12	1.233	-0.280	1.532
H13	0.977	-1.367	0.149
Cl14	2.848	0.023	-0.150

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	Cl14
C1		1.0918	1.0908	1.0935	1.5169	2.1536	2.7069	2.5234	2.6904	2.7864	3.8833	4.1736	4.2659	5.2296
H2	1.0918		1.7702	1.7759	2.1559	3.0612	2.9236	2.7696	3.0162	2.5860	4.2124	4.7390	4.4987	5.3679
H3	1.0908	1.7702		1.7732	2.1622	2.4885	2.8776	3.4725	3.7036	3.7736	4.6922	4.8608	4.9532	6.1788
H4	1.0935	1.7759	1.7732		2.1487	2.4987	3.6844	2.7750	2.4873	3.1650	4.1529	4.3204	4.7672	5.3022
C5	1.5169	2.1559	2.1622	2.1487		1.0934	1.7999	1.5208	2.1291	2.1467	2.5388	2.7949	2.8427	4.1163
H6	2.1536	3.0612	2.4885	2.4987	1.0934		2.3381	2.1552	2.5229	3.0530	2.7270	2.5353	3.1056	4.3870
Cl7	2.7069	2.9236	2.8776	3.6844	1.7999	2.3381		2.7224	3.6824	2.8861	3.1974	3.6014	2.8253	4.8278
C8	2.5234	2.7696	3.4725	2.7750	1.5208	2.1552	2.7224		1.0954	1.0939	1.5164	2.1639	2.1661	2.7164
H9	2.6904	3.0162	3.7036	2.4873	2.1291	2.5229	3.6824	1.0954		1.7654	2.1390	2.4982	3.0567	2.8637
H10	2.7864	2.5860	3.7736	3.1650	2.1467	3.0530	2.8861	1.0939	1.7654		2.1484	3.0634	2.4929	2.9079
C11	3.8833	4.2124	4.6922	4.1529	2.5388	2.7270	3.1974	1.5164	2.1390	2.1484		1.0908	1.0879	1.7865
H12	4.1736	4.7390	4.8608	4.3204	2.7949	2.5353	3.6014	2.1639	2.4982	3.0634	1.0908		1.7775	2.3510
H13	4.2659	4.4987	4.9532	4.7672	2.8427	3.1056	2.8253	2.1661	3.0567	2.4929	1.0879	1.7775		2.3505
Cl14	5.2296	5.3679	6.1788	5.3022	4.1163	4.3870	4.8278	2.7164	2.8637	2.9079	1.7865	2.3510	2.3505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.126	C1	C5	Cl7	109.096
C1	C5	C8	112.344	H2	C1	H3	108.403
H2	C1	H4	108.711	H2	C1	C5	110.408
H3	C1	H4	108.547	H3	C1	C5	110.971
H4	C1	C5	109.742	C5	C8	H9	107.840
C5	C8	H10	109.289	C5	C8	C11	113.418
H6	C5	Cl7	105.192	H6	C5	C8	109.986
Cl7	C5	C8	109.847	C8	C11	H12	111.142
C8	C11	H13	111.496	C8	C11	Cl14	110.388
H9	C8	H10	107.490	H9	C8	C11	108.899
H10	C8	C11	109.721	H12	C11	H13	109.343
H12	C11	Cl14	107.097	H13	C11	Cl14	107.200

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,3-dichloro-)

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, 1,3-dichloro-)

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

States and conformations

All results from a given calculation for C₄H₈Cl₂ (Butane, 1,3-dichloro-)