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	-3110.528135
Energy at 298.15K
HF Energy	-3109.964405
Nuclear repulsion energy	289.547865

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'	3148	2991	12.57	3.39	0.09	0.16
2	A'	3140	2984	0.68	155.80	0.08	0.15
3	A'	1503	1428	0.16	14.41	0.72	0.84
4	A'	1500	1425	4.53	0.80	0.72	0.84
5	A'	1375	1306	3.75	10.21	0.65	0.79
6	A'	1273	1210	49.17	2.49	0.55	0.71
7	A'	1097	1043	1.11	8.44	0.75	0.86
8	A'	799	759	24.76	39.24	0.29	0.45
9	A'	688	654	39.77	12.09	0.25	0.40
10	A'	259	246	0.70	3.89	0.38	0.55
11	A'	202	192	6.37	0.13	0.30	0.47
12	A"	3227	3066	2.77	1.29	0.75	0.86
13	A"	3206	3046	0.31	94.16	0.75	0.86
14	A"	1325	1259	0.22	5.97	0.75	0.86
15	A"	1177	1118	4.45	0.07	0.75	0.86
16	A"	1014	963	0.25	5.80	0.75	0.86
17	A"	787	748	3.43	0.04	0.75	0.86
18	A"	126	119	4.90	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.638	0.000
C2	1.237	-0.235	0.000
Br3	-1.587	-0.485	0.000
Cl4	2.686	0.809	0.000
H5	-0.044	1.263	0.891
H6	-0.044	1.263	-0.891
H7	1.275	-0.861	0.891
H8	1.275	-0.861	-0.891

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5139	1.9440	2.6915	1.0893	1.0893	2.1601	2.1601
C2	1.5139		2.8353	1.7859	2.1626	2.1626	1.0894	1.0894
Br3	1.9440	2.8353		4.4648	2.4962	2.4962	3.0214	3.0214
Cl4	2.6915	1.7859	4.4648		2.9069	2.9069	2.3607	2.3607
H5	1.0893	2.1626	2.4962	2.9069		1.7820	2.5000	3.0699
H6	1.0893	2.1626	2.4962	2.9069	1.7820		3.0699	2.5000
H7	2.1601	1.0894	3.0214	2.3607	2.5000	3.0699		1.7813
H8	2.1601	1.0894	3.0214	2.3607	3.0699	2.5000	1.7813

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

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

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	109.024	C1	C2	H7	111.098
C1	C2	H8	111.098	C2	C1	Br3	109.533
C2	C1	Cl4	38.852	C2	C1	H6	111.311
Br3	C1	H5	107.384	Br3	C1	H6	107.384
Cl4	C2	H7	107.912	Cl4	C2	H8	107.912
H5	C1	H6	109.762	H7	C2	H8	109.686

	hartrees
Energy at 0K	-3110.525280
Energy at 298.15K
HF Energy	-3109.960914
Nuclear repulsion energy	305.962700

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	3205	3045	3.03	34.24	0.75	0.86
2	A	3191	3032	1.65	92.16	0.75	0.85
3	A	3129	2973	15.97	166.99	0.03	0.07
4	A	3119	2964	8.93	77.22	0.27	0.43
5	A	1488	1414	1.05	5.85	0.68	0.81
6	A	1479	1405	8.75	12.52	0.73	0.85
7	A	1383	1314	26.42	2.51	0.72	0.83
8	A	1338	1272	43.58	1.45	0.61	0.76
9	A	1246	1184	4.83	12.56	0.74	0.85
10	A	1181	1123	3.08	5.19	0.73	0.85
11	A	1077	1023	1.19	2.71	0.75	0.86
12	A	970	922	7.86	5.98	0.44	0.61
13	A	901	856	19.19	2.20	0.74	0.85
14	A	722	686	15.13	8.97	0.41	0.59
15	A	610	580	8.38	13.96	0.20	0.34
16	A	400	380	5.32	2.24	0.71	0.83
17	A	254	241	0.89	1.33	0.57	0.73
18	A	110	104	0.43	1.76	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	1.100	-0.382
C2	1.286	0.896	0.402
Br3	-1.347	-0.224	0.036
Cl4	2.152	-0.578	-0.087
H5	-0.419	2.073	-0.132
H6	0.191	1.043	-1.455
H7	1.952	1.742	0.212
H8	1.082	0.826	1.470

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5141	1.9395	2.7388	1.0917	1.0898	2.1320	2.1594
C2	1.5141		2.8851	1.7780	2.1396	2.1609	1.0925	1.0900
Br3	1.9395	2.8851		3.5193	2.4832	2.4889	3.8440	3.0103
Cl4	2.7388	1.7780	3.5193		3.6931	2.8885	2.3473	2.3539
H5	1.0917	2.1396	2.4832	3.6931		1.7844	2.4180	2.5250
H6	1.0898	2.1609	2.4889	2.8885	1.7844		2.5232	3.0658
H7	2.1320	1.0925	3.8440	2.3473	2.4180	2.5232		1.7826
H8	2.1594	1.0900	3.0103	2.3539	2.5250	3.0658	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.352	C1	C2	H7	108.675
C1	C2	H8	110.991	C2	C1	Br3	112.734
C2	C1	Cl4	36.898	C2	C1	H6	111.126
Br3	C1	H5	106.640	Br3	C1	H6	107.131
Cl4	C2	H7	107.295	Cl4	C2	H8	107.906
H5	C1	H6	109.763	H7	C2	H8	109.530

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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