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	D3D	¹A_1g
1	2	no	D3H	¹A₁^'

	hartrees
Energy at 0K	-78.982055
Energy at 298.15K	-78.988027
HF Energy	-78.793451
Nuclear repulsion energy	41.923450

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_1g	3091	2950	0.00	164.82	0.02	0.04
2	A_1g	1499	1431	0.00	8.70	0.72	0.84
3	A_1g	976	931	0.00	8.89	0.28	0.43
4	A_1u	323	308	0.00	0.00	0.00	0.00
5	A_2u	3092	2951	38.25	0.00	0.02	0.04
6	A_2u	1503	1435	4.09	0.00	0.00	0.00
7	E_g	3149	3006	0.00	107.96	0.75	0.86
7	E_g	3149	3006	0.00	107.96	0.75	0.86
8	E_g	1609	1535	0.00	45.38	0.75	0.86
8	E_g	1609	1535	0.00	45.38	0.75	0.86
9	E_g	1296	1237	0.00	4.91	0.75	0.86
9	E_g	1296	1237	0.00	4.91	0.75	0.86
10	E_u	3172	3028	53.66	0.00	0.00	0.00
10	E_u	3172	3028	53.66	0.00	0.00	0.00
11	E_u	1611	1537	8.42	0.00	0.75	0.86
11	E_u	1611	1537	8.42	0.00	0.75	0.86
12	E_u	875	835	6.16	0.00	0.00	0.00
12	E_u	875	835	6.16	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.776
C2	0.000	0.000	-0.776
H3	0.000	1.024	1.163
H4	-0.887	-0.512	1.163
H5	0.887	-0.512	1.163
H6	0.000	-1.024	-1.163
H7	-0.887	0.512	-1.163
H8	0.887	0.512	-1.163

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5515	1.0947	1.0947	1.0947	2.1923	2.1923	2.1923
C2	1.5515		2.1923	2.1923	2.1923	1.0947	1.0947	1.0947
H3	1.0947	2.1923		1.7736	1.7736	3.0987	2.5409	2.5409
H4	1.0947	2.1923	1.7736		1.7736	2.5409	2.5409	3.0987
H5	1.0947	2.1923	1.7736	1.7736		2.5409	3.0987	2.5409
H6	2.1923	1.0947	3.0987	2.5409	2.5409		1.7736	1.7736
H7	2.1923	1.0947	2.5409	2.5409	3.0987	1.7736		1.7736
H8	2.1923	1.0947	2.5409	3.0987	2.5409	1.7736	1.7736

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP2/3-21G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

	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	H6	110.701	C1	C2	H7	110.701
C1	C2	H8	110.701	C2	C1	H3	110.701
C2	C1	H4	110.701	C2	C1	H5	110.701
H3	C1	H4	108.214	H3	C1	H5	108.214
H4	C1	H5	108.214	H6	C2	H7	108.214
H6	C2	H8	108.214	H7	C2	H8	108.214

	hartrees
Energy at 0K	-78.977259
Energy at 298.15K
HF Energy	-78.789042
Nuclear repulsion energy	41.744729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3103	2962	0.00
2	A₁'	1520	1451	0.00
3	A₁'	962	918	0.00
4	A₁"	313i	299i	0.00
5	A₂"	3097	2956	40.90
6	A₂"	1499	1431	3.62
7	E'	3177	3032	46.85
7	E'	3177	3032	46.85
8	E'	1618	1544	10.06
8	E'	1618	1544	10.06
9	E'	958	914	5.85
9	E'	958	914	5.85
10	E"	3155	3012	0.00
10	E"	3155	3012	0.00
11	E"	1605	1532	0.00
11	E"	1605	1532	0.00
12	E"	1238	1181	0.00
12	E"	1238	1181	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.783
C2	0.000	0.000	-0.783
H3	0.000	1.020	1.178
H4	-0.884	-0.510	1.178
H5	0.884	-0.510	1.178
H6	0.000	1.020	-1.178
H7	0.884	-0.510	-1.178
H8	-0.884	-0.510	-1.178

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5664	1.0939	1.0939	1.0939	2.2103	2.2103	2.2103
C2	1.5664		2.2103	2.2103	2.2103	1.0939	1.0939	1.0939
H3	1.0939	2.2103		1.7673	1.7673	2.3550	2.9444	2.9444
H4	1.0939	2.2103	1.7673		1.7673	2.9444	2.9444	2.3550
H5	1.0939	2.2103	1.7673	1.7673		2.9444	2.3550	2.9444
H6	2.2103	1.0939	2.3550	2.9444	2.9444		1.7673	1.7673
H7	2.2103	1.0939	2.9444	2.9444	2.3550	1.7673		1.7673
H8	2.2103	1.0939	2.9444	2.3550	2.9444	1.7673	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.128	C1	C2	H7	111.128
C1	C2	H8	111.128	C2	C1	H3	111.128
C2	C1	H4	111.128	C2	C1	H5	111.128
H3	C1	H4	107.765	H3	C1	H5	107.765
H4	C1	H5	107.765	H6	C2	H7	107.765
H6	C2	H8	107.765	H7	C2	H8	107.765

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP2/3-21G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)