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

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

	hartrees
Energy at 0K	-997.517603
Energy at 298.15K	-997.522423
HF Energy	-997.030730
Nuclear repulsion energy	195.149897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3224	2985	0.00
2	A_g	1582	1465	0.00
3	A_g	1448	1340	0.00
4	A_g	1127	1043	0.00
5	A_g	840	777	0.00
6	A_g	319	296	0.00
7	A_u	3302	3057	5.47
8	A_u	1229	1137	1.69
9	A_u	817	756	2.36
10	A_u	128	118	7.89
11	B_g	3282	3038	0.00
12	B_g	1374	1272	0.00
13	B_g	1086	1006	0.00
14	B_u	3228	2989	18.03
15	B_u	1582	1464	8.21
16	B_u	1351	1251	41.25
17	B_u	791	732	93.86
18	B_u	230	213	10.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.757	0.000
C2	0.000	-0.757	0.000
Cl3	-1.682	1.352	0.000
Cl4	1.682	-1.352	0.000
H5	0.491	1.148	0.885
H6	0.491	1.148	-0.885
H7	-0.491	-1.148	0.885
H8	-0.491	-1.148	-0.885

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5138	1.7844	2.6975	1.0850	1.0850	2.1571	2.1571
C2	1.5138		2.6975	1.7844	2.1571	2.1571	1.0850	1.0850
Cl3	1.7844	2.6975		4.3162	2.3554	2.3554	2.9071	2.9071
Cl4	2.6975	1.7844	4.3162		2.9071	2.9071	2.3554	2.3554
H5	1.0850	2.1571	2.3554	2.9071		1.7700	2.4972	3.0609
H6	1.0850	2.1571	2.3554	2.9071	1.7700		3.0609	2.4972
H7	2.1571	1.0850	2.9071	2.3554	2.4972	3.0609		1.7700
H8	2.1571	1.0850	2.9071	2.3554	3.0609	2.4972	1.7700

All results from a given calculation for CH₂ClCH₂Cl (Ethane, 1,2-dichloro-)

using model chemistry: CISD/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	109.472	C1	C2	H7	111.133
C1	C2	H8	111.133	C2	C1	Cl3	109.472
C2	C1	H5	111.133	C2	C1	H6	111.133
Cl3	C1	H5	107.843	Cl3	C1	H6	107.843
Cl4	C2	H7	107.843	Cl4	C2	H8	107.843
H5	C1	H6	109.304	H7	C2	H8	109.304

	hartrees
Energy at 0K	-997.515005
Energy at 298.15K	-997.519960
HF Energy	-997.027693
Nuclear repulsion energy	202.547213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3027	1.10
2	A	3213	2974	23.05
3	A	1567	1451	0.10
4	A	1443	1336	24.98
5	A	1314	1217	0.79
6	A	1119	1036	0.53
7	A	1024	948	12.27
8	A	717	664	20.12
9	A	274	254	0.81
10	A	123	114	1.12
11	B	3281	3037	5.83
12	B	3203	2965	3.90
13	B	1563	1447	11.72
14	B	1419	1314	40.82
15	B	1243	1151	1.15
16	B	960	889	18.38
17	B	747	692	24.55
18	B	434	401	7.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.696	0.885
C2	-0.295	-0.696	0.885
Cl3	-0.295	1.692	-0.467
Cl4	0.295	-1.692	-0.467
H5	0.009	1.201	1.805
H6	1.378	0.661	0.821
H7	-0.009	-1.201	1.805
H8	-1.378	-0.661	0.821

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5124	1.7801	2.7445	1.0873	1.0854	2.1301	2.1552
C2	1.5124		2.7445	1.7801	2.1301	2.1552	1.0873	1.0854
Cl3	1.7801	2.7445		3.4355	2.3438	2.3501	3.6895	2.8925
Cl4	2.7445	1.7801	3.4355		3.6895	2.8925	2.3438	2.3501
H5	1.0873	2.1301	2.3438	3.6895		1.7705	2.4022	2.5212
H6	1.0854	2.1552	2.3501	2.8925	1.7705		2.5212	3.0565
H7	2.1301	1.0873	3.6895	2.3438	2.4022	2.5212		1.7705
H8	2.1552	1.0854	2.8925	2.3501	2.5212	3.0565	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.683	C1	C2	H7	108.946
C1	C2	H8	111.053	C2	C1	Cl3	112.683
C2	C1	H5	108.946	C2	C1	H6	111.053
Cl3	C1	H5	107.164	Cl3	C1	H6	107.722
Cl4	C2	H7	107.164	Cl4	C2	H8	107.722
H5	C1	H6	109.150	H7	C2	H8	109.150

All results from a given calculation for CH2ClCH2Cl (Ethane, 1,2-dichloro-)

using model chemistry: CISD/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂ClCH₂Cl (Ethane, 1,2-dichloro-)