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	-25.687593
Energy at 298.15K	-25.692725
HF Energy	-25.337256
Nuclear repulsion energy	55.113440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3198	3121	0.00
2	A_g	3097	3022	0.00
3	A_g	3081	3007	0.00
4	A_g	1655	1615	0.00
5	A_g	1494	1458	0.00
6	A_g	1317	1286	0.00
7	A_g	1232	1202	0.00
8	A_g	887	866	0.00
9	A_g	508	496	0.00
10	A_u	982	959	68.25
11	A_u	811	792	91.06
12	A_u	479	468	12.88
13	A_u	133	129	0.04
14	B_g	935	913	0.00
15	B_g	814	794	0.00
16	B_g	669	653	0.00
17	B_u	3198	3122	60.62
18	B_u	3101	3026	21.59
19	B_u	3084	3010	37.89
20	B_u	1597	1558	12.90
21	B_u	1414	1380	1.20
22	B_u	1330	1298	2.10
23	B_u	1011	987	3.32
24	B_u	291	284	1.38

Atom	x (Å)	y (Å)
C1	0.000	0.746
C2	0.000	-0.746
C3	1.145	1.507
C4	-1.145	-1.507
H5	-0.981	1.241
H6	0.981	-1.241
H7	1.106	2.599
H8	2.138	1.045
H9	-1.106	-2.599
H10	-2.138	-1.045

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4929	1.3749	2.5280	1.0984	2.2160	2.1577	2.1588	3.5236	2.7891
C2	1.4929		2.5280	1.3749	2.2160	1.0984	3.5236	2.7891	2.1577	2.1588
C3	1.3749	2.5280		3.7859	2.1427	2.7529	1.0926	1.0955	4.6830	4.1584
C4	2.5280	1.3749	3.7859		2.7529	2.1427	4.6830	4.1584	1.0926	1.0955
H5	1.0984	2.2160	2.1427	2.7529		3.1631	2.4900	3.1251	3.8418	2.5615
H6	2.2160	1.0984	2.7529	2.1427	3.1631		3.8418	2.5615	2.4900	3.1251
H7	2.1577	3.5236	1.0926	4.6830	2.4900	3.8418		1.8660	5.6493	4.8786
H8	2.1588	2.7891	1.0955	4.1584	3.1251	2.5615	1.8660		4.8786	4.7592
H9	3.5236	2.1577	4.6830	1.0926	3.8418	2.4900	5.6493	4.8786		1.8660
H10	2.7891	2.1588	4.1584	1.0955	2.5615	3.1251	4.8786	4.7592	1.8660

All results from a given calculation for CH₂CHCHCH₂ (1,3-Butadiene)

using model chemistry: MP2/CEP-121G

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	C4	123.603	C1	C2	H6	116.740
C1	C3	H7	121.543	C1	C3	H8	121.412
C2	C1	C3	123.603	C2	C1	H5	116.740
C2	C4	H9	121.543	C2	C4	H10	121.412
C3	C1	H5	119.657	C4	C2	H6	119.657
H7	C3	H8	117.044	H9	C4	H10	117.044

	hartrees
Energy at 0K	-25.684426
Energy at 298.15K	-25.689740
HF Energy	-25.331813
Nuclear repulsion energy	55.736449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3125	12.52
2	A	3114	3039	16.16
3	A	3087	3013	24.35
4	A	1624	1585	2.33
5	A	1482	1446	5.82
6	A	1333	1301	0.06
7	A	1074	1048	0.50
8	A	973	949	8.16
9	A	879	858	0.00
10	A	857	836	14.65
11	A	727	710	3.46
12	A	273	267	0.01
13	A	189	184	0.04
14	B	3199	3122	47.21
15	B	3100	3026	21.85
16	B	3084	3010	5.28
17	B	1620	1581	4.48
18	B	1449	1415	0.27
19	B	1305	1274	0.02
20	B	1100	1073	4.95
21	B	995	971	52.38
22	B	853	832	85.54
23	B	627	612	9.32
24	B	457	446	11.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.136	0.739	0.566
C2	-0.136	-0.739	0.566
C3	-0.136	1.564	-0.500
C4	0.136	-1.564	-0.500
H5	0.562	1.167	1.482
H6	-0.562	-1.167	1.482
H7	0.097	2.632	-0.467
H8	-0.610	1.181	-1.409
H9	-0.097	-2.632	-0.467
H10	0.610	-1.181	-1.409

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5036	1.3748	2.5383	1.0973	2.2272	2.1560	2.1565	3.5334	2.7947
C2	1.5036		2.5383	1.3748	2.2272	1.0973	3.5334	2.7947	2.1560	2.1565
C3	1.3748	2.5383		3.1407	2.1389	3.4014	1.0930	1.0946	4.1965	2.9864
C4	2.5383	1.3748	3.1407		3.4014	2.1389	4.1965	2.9864	1.0930	1.0946
H5	1.0973	2.2272	2.1389	3.4014		2.5896	2.4824	3.1198	4.3199	3.7246
H6	2.2272	1.0973	3.4014	2.1389	2.5896		4.3199	3.7246	2.4824	3.1198
H7	2.1560	3.5334	1.0930	4.1965	2.4824	4.3199		1.8690	5.2670	3.9603
H8	2.1565	2.7947	1.0946	2.9864	3.1198	3.7246	1.8690		3.9603	2.6575
H9	3.5334	2.1560	4.1965	1.0930	4.3199	2.4824	5.2670	3.9603		1.8690
H10	2.7947	2.1565	2.9864	1.0946	3.7246	3.1198	3.9603	2.6575	1.8690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.667	C1	C2	H6	116.944
C1	C3	H7	121.356	C1	C3	H8	121.261
C2	C1	C3	123.667	C2	C1	H5	116.944
C2	C4	H9	121.356	C2	C4	H10	121.261
C3	C1	H5	119.383	C4	C2	H6	119.383
H7	C3	H8	117.376	H9	C4	H10	117.376

All results from a given calculation for CH2CHCHCH2 (1,3-Butadiene)

using model chemistry: MP2/CEP-121G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂CHCHCH₂ (1,3-Butadiene)