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

	hartrees
Energy at 0K	-41.676293
Energy at 298.15K	-41.683378
Nuclear repulsion energy	89.973775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3128	25.83
2	A	3134	3054	14.03
3	A	3114	3035	29.41
4	A	3103	3024	13.35
5	A	3093	3014	12.41
6	A	3079	3001	11.57
7	A	2995	2918	22.28
8	A	1666	1623	0.92
9	A	1515	1477	4.25
10	A	1503	1465	9.11
11	A	1465	1428	14.37
12	A	1434	1397	11.45
13	A	1337	1303	3.67
14	A	1320	1286	0.95
15	A	1248	1216	21.63
16	A	1199	1169	22.40
17	A	1113	1084	3.56
18	A	1047	1021	40.88
19	A	1025	999	10.65
20	A	990	965	19.37
21	A	977	952	45.02
22	A	866	844	11.74
23	A	705	687	38.51
24	A	577	562	29.16
25	A	433	422	16.46
26	A	310	302	1.46
27	A	295	287	3.73
28	A	266	259	6.96
29	A	244	238	0.27
30	A	98	95	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	3.136	-0.106	0.439
C2	1.008	0.052	0.439
H3	2.327	-0.183	-1.229
C4	2.220	-0.085	-0.148
H5	-0.118	0.038	-1.410
C6	-0.285	0.124	-0.333
H7	-1.397	1.346	1.094
H8	-2.123	1.287	-0.529
H9	-0.651	2.254	-0.245
C10	-1.177	1.325	0.021
H11	0.922	0.134	1.523
Cl12	-1.308	-1.491	0.063

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1337	1.8554	1.0880	3.7453	3.5141	4.8048	5.5257	4.5146	4.5631	2.4762	4.6698
C2	2.1337		2.1391	1.3540	2.1645	1.5071	2.8088	3.5020	2.8407	2.5630	1.0910	2.8081
H3	1.8554	2.1391		1.0901	2.4617	2.7782	4.6481	4.7385	3.9720	4.0140	3.1060	4.0736
C4	1.0880	1.3540	1.0901		2.6598	2.5206	4.0842	4.5709	3.7053	3.6823	2.1277	3.8039
H5	3.7453	2.1645	2.4617	2.6598		1.0932	3.1014	2.5212	2.5599	2.1966	3.1137	2.4335
C6	3.5141	1.5071	2.7782	2.5206	1.0932		2.1835	2.1839	2.1629	1.5373	2.2141	1.9525
H7	4.8048	2.8088	4.6481	4.0842	3.1014	2.1835		1.7788	1.7814	1.0961	2.6522	3.0200
H8	5.5257	3.5020	4.7385	4.5709	2.5212	2.1839	1.7788		1.7839	1.0949	3.8489	2.9543
H9	4.5146	2.8407	3.9720	3.7053	2.5599	2.1629	1.7814	1.7839		1.0997	3.1778	3.8144
C10	4.5631	2.5630	4.0140	3.6823	2.1966	1.5373	1.0961	1.0949	1.0997		2.8432	2.8193
H11	2.4762	1.0910	3.1060	2.1277	3.1137	2.2141	2.6522	3.8489	3.1778	2.8432		3.1220
Cl12	4.6698	2.8081	4.0736	3.8039	2.4335	1.9525	3.0200	2.9543	3.8144	2.8193	3.1220

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.410	H1	C4	H3	116.828
C2	C4	H3	121.762	C2	C6	H5	111.701
C2	C6	C10	114.670	C2	C6	Cl12	107.827
C4	C2	C6	123.430	C4	C2	H11	120.584
H5	C6	C10	112.138	H5	C6	Cl12	102.376
C6	C2	H11	115.979	C6	C10	H7	110.915
C6	C10	H8	111.013	C6	C10	H9	109.087
H7	C10	H8	108.561	H7	C10	H9	108.447
H8	C10	H9	108.755	C10	C6	Cl12	107.180

All results from a given calculation for CH₂CHCHClCH₃ (1-Butene, 3-chloro-)

using model chemistry: B3LYP/CEP-121G

States and conformations

	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

Number	Element	Mulliken
1	H	0.135
2	C	0.207
3	H	0.145
4	C	-0.415
5	H	0.202
6	C	-0.418
7	H	0.167
8	H	0.175
9	H	0.157
10	C	-0.432
11	H	0.152
12	Cl	-0.076

	x	y	z	Total
	1.535	2.420	-0.428	2.897
CHELPG
AIM
ESP

	x	y	z
x	11.207	0.947	-0.734
y	0.947	8.077	-0.170
z	-0.734	-0.170	6.893

<r²>	128.883
(<r²>)^1/2	11.353

All results from a given calculation for CH2CHCHClCH3 (1-Butene, 3-chloro-)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₂CHCHClCH₃ (1-Butene, 3-chloro-)