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	-909.947842
Energy at 298.15K
HF Energy	-909.113154
Nuclear repulsion energy	279.912760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3133	3133	0.00
2	A_g	1504	1504	0.00
3	A_g	1314	1314	0.00
4	A_g	1092	1092	0.00
5	A_g	705	705	0.00
6	A_g	195	195	0.00
7	A_u	3212	3212	0.59
8	A_u	1123	1123	3.26
9	A_u	764	764	3.00
10	A_u	105	105	3.98
11	B_g	3190	3190	0.00
12	B_g	1307	1307	0.00
13	B_g	964	964	0.00
14	B_u	3139	3139	7.76
15	B_u	1501	1501	6.48
16	B_u	1230	1230	57.49
17	B_u	632	632	53.37
18	B_u	182	182	5.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.573	0.000
C2	-0.491	-0.573	0.000
Br3	-0.491	2.252	0.000
Br4	0.491	-2.252	0.000
H5	1.113	0.573	0.888
H6	1.113	0.573	-0.888
H7	-1.113	-0.573	0.888
H8	-1.113	-0.573	-0.888

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5085	1.9452	2.8247	1.0844	1.0844	2.1618	2.1618
C2	1.5085		2.8247	1.9452	2.1618	2.1618	1.0844	1.0844
Br3	1.9452	2.8247		4.6098	2.4862	2.4862	3.0258	3.0258
Br4	2.8247	1.9452	4.6098		3.0258	3.0258	2.4862	2.4862
H5	1.0844	2.1618	2.4862	3.0258		1.7764	2.5036	3.0698
H6	1.0844	2.1618	2.4862	3.0258	1.7764		3.0698	2.5036
H7	2.1618	1.0844	3.0258	2.4862	2.5036	3.0698		1.7764
H8	2.1618	1.0844	3.0258	2.4862	3.0698	2.5036	1.7764

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)

using model chemistry: QCISD/cc-pVTZ-PP

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	Br4	109.090	C1	C2	H7	111.930
C1	C2	H8	111.930	C2	C1	Br3	109.090
C2	C1	H5	111.930	C2	C1	H6	111.930
Br3	C1	H5	106.826	Br3	C1	H6	106.826
Br4	C2	H7	106.826	Br4	C2	H8	106.826
H5	C1	H6	109.975	H7	C2	H8	109.975

	hartrees
Energy at 0K	-909.944791
Energy at 298.15K
HF Energy	-909.108936
Nuclear repulsion energy	297.096273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3174	0.22
2	A	3118	3118	17.04
3	A	1488	1488	0.21
4	A	1333	1333	20.13
5	A	1214	1214	1.62
6	A	1059	1059	0.46
7	A	929	929	5.96
8	A	584	584	6.47
9	A	231	231	0.90
10	A	82	82	0.20
11	B	3186	3186	1.65
12	B	3109	3109	2.41
13	B	1483	1483	9.80
14	B	1305	1305	59.88
15	B	1141	1141	2.22
16	B	867	867	13.74
17	B	619	619	11.18
18	B	362	362	4.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.311	0.688	1.177
C2	-0.311	-0.688	1.177
Br3	-0.311	1.786	-0.293
Br4	0.311	-1.786	-0.293
H5	0.032	1.216	2.085
H6	1.393	0.641	1.099
H7	-0.032	-1.216	2.085
H8	-1.393	-0.641	1.099

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5104	1.9367	2.8772	1.0874	1.0852	2.1375	2.1620
C2	1.5104		2.8772	1.9367	2.1375	2.1620	1.0874	1.0852
Br3	1.9367	2.8772		3.6250	2.4694	2.4800	3.8396	2.9987
Br4	2.8772	1.9367	3.6250		3.8396	2.9987	2.4694	2.4800
H5	1.0874	2.1375	2.4694	3.8396		1.7763	2.4326	2.5396
H6	1.0852	2.1620	2.4800	2.9987	1.7763		2.5396	3.0657
H7	2.1375	1.0874	3.8396	2.4694	2.4326	2.5396		1.7763
H8	2.1620	1.0852	2.9987	2.4800	2.5396	3.0657	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.573	C1	C2	H7	109.661
C1	C2	H8	111.761	C2	C1	Br3	112.573
C2	C1	H5	109.661	C2	C1	H6	111.761
Br3	C1	H5	106.054	Br3	C1	H6	106.897
Br4	C2	H7	106.054	Br4	C2	H8	106.897
H5	C1	H6	109.694	H7	C2	H8	109.694

All results from a given calculation for CH2BrCH2Br (Ethane, 1,2-dibromo-)

using model chemistry: QCISD/cc-pVTZ-PP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)