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	CS	¹A^'
1	2	no	C1	¹A

	hartrees
Energy at 0K	-3111.079090
Energy at 298.15K	-3111.073073
HF Energy	-3107.525210
Nuclear repulsion energy	289.241298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3296	3296	16.90	16.81	0.10	0.18
2	A'	3290	3290	2.14	133.18	0.10	0.19
3	A'	1629	1629	0.50	15.27	0.75	0.85
4	A'	1621	1621	8.39	1.46	0.75	0.85
5	A'	1462	1462	2.16	14.51	0.56	0.72
6	A'	1358	1358	70.56	1.88	0.47	0.64
7	A'	1132	1132	1.41	7.69	0.71	0.83
8	A'	808	808	35.21	50.47	0.32	0.48
9	A'	700	700	88.09	10.48	0.30	0.46
10	A'	268	268	0.96	6.37	0.33	0.50
11	A'	213	213	8.15	0.24	0.38	0.55
12	A"	3377	3377	4.18	3.44	0.75	0.86
13	A"	3354	3354	0.41	101.63	0.75	0.86
14	A"	1410	1410	0.02	10.14	0.75	0.86
15	A"	1240	1240	1.70	0.12	0.75	0.86
16	A"	1068	1068	0.26	8.11	0.75	0.86
17	A"	820	820	2.63	0.03	0.75	0.86
18	A"	120	120	7.47	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.645	0.000
C2	1.228	-0.246	0.000
Br3	-1.595	-0.467	0.000
Cl4	2.706	0.774	0.000
H5	-0.047	1.263	0.884
H6	-0.047	1.263	-0.884
H7	1.267	-0.867	0.883
H8	1.267	-0.867	-0.883

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5163	1.9439	2.7094	1.0799	1.0799	2.1611	2.1611
C2	1.5163		2.8309	1.7962	2.1636	2.1636	1.0804	1.0804
Br3	1.9439	2.8309		4.4765	2.4840	2.4840	3.0217	3.0217
Cl4	2.7094	1.7962	4.4765		2.9327	2.9327	2.3544	2.3544
H5	1.0799	2.1636	2.4840	2.9327		1.7683	2.5027	3.0636
H6	1.0799	2.1636	2.4840	2.9327	1.7683		3.0636	2.5027
H7	2.1611	1.0804	3.0217	2.3544	2.5027	3.0636		1.7657
H8	2.1611	1.0804	3.0217	2.3544	3.0636	2.5027	1.7657

All results from a given calculation for CH₂BrCH₂Cl (1-bromo-2-chloroethane)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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	109.470	C1	C2	H7	111.561
C1	C2	H8	111.561	C2	C1	Br3	109.176
C2	C1	Cl4	38.684	C2	C1	H6	111.791
Br3	C1	H5	106.968	Br3	C1	H6	106.968
Cl4	C2	H7	107.231	Cl4	C2	H8	107.231
H5	C1	H6	109.911	H7	C2	H8	109.598

	hartrees
Energy at 0K	-3111.074771
Energy at 298.15K	-3111.068915
HF Energy	-3107.521839
Nuclear repulsion energy	304.891045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3352	3352	4.53	33.37	0.75	0.86
2	A	3337	3337	1.79	97.26	0.75	0.86
3	A	3277	3277	25.51	158.55	0.05	0.09
4	A	3263	3263	8.18	65.30	0.43	0.60
5	A	1616	1616	1.15	7.61	0.75	0.86
6	A	1605	1605	8.30	15.15	0.75	0.86
7	A	1470	1470	35.58	1.90	0.75	0.86
8	A	1426	1426	69.91	1.42	0.55	0.71
9	A	1332	1332	2.65	14.69	0.73	0.85
10	A	1254	1254	1.55	5.61	0.73	0.84
11	A	1119	1119	1.52	4.56	0.68	0.81
12	A	1015	1015	11.73	6.51	0.47	0.64
13	A	952	952	21.82	2.28	0.70	0.82
14	A	729	729	34.31	15.56	0.44	0.61
15	A	627	627	20.38	22.13	0.22	0.36
16	A	416	416	9.10	2.75	0.72	0.84
17	A	259	259	1.28	1.16	0.36	0.53
18	A	105	105	0.85	1.65	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	1.091	-0.387
C2	1.278	0.894	0.406
Br3	-1.358	-0.225	0.036
Cl4	2.181	-0.569	-0.087
H5	-0.426	2.056	-0.145
H6	0.178	1.030	-1.451
H7	1.937	1.736	0.234
H8	1.078	0.806	1.465

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5164	1.9379	2.7564	1.0825	1.0804	2.1336	2.1612
C2	1.5164		2.8868	1.7883	2.1351	2.1630	1.0836	1.0808
Br3	1.9379	2.8868		3.5576	2.4700	2.4790	3.8393	3.0060
Cl4	2.7564	1.7883	3.5576		3.6999	2.9033	2.3400	2.3489
H5	1.0825	2.1351	2.4700	3.6999		1.7670	2.4149	2.5329
H6	1.0804	2.1630	2.4790	2.9033	1.7670		2.5364	3.0599
H7	2.1336	1.0836	3.8393	2.3400	2.4149	2.5364		1.7656
H8	2.1612	1.0808	3.0060	2.3489	2.5329	3.0599	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.785	C1	C2	H7	109.161
C1	C2	H8	111.538	C2	C1	Br3	112.817
C2	C1	Cl4	36.738	C2	C1	H6	111.707
Br3	C1	H5	106.245	Br3	C1	H6	106.983
Cl4	C2	H7	106.541	Cl4	C2	H8	107.327
H5	C1	H6	109.560	H7	C2	H8	109.320

All results from a given calculation for CH2BrCH2Cl (1-bromo-2-chloroethane)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂BrCH₂Cl (1-bromo-2-chloroethane)