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	-41.711186
Energy at 298.15K	-41.718244
Nuclear repulsion energy	90.566463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3117	23.97
2	A	3167	3058	7.59
3	A	3145	3037	29.56
4	A	3141	3034	18.87
5	A	3126	3019	22.91
6	A	3116	3009	7.80
7	A	3049	2944	23.60
8	A	1707	1649	1.16
9	A	1492	1441	2.55
10	A	1486	1435	8.17
11	A	1447	1397	12.03
12	A	1410	1361	3.91
13	A	1328	1283	3.13
14	A	1301	1257	0.88
15	A	1251	1208	25.50
16	A	1190	1150	15.20
17	A	1103	1065	2.14
18	A	1037	1002	63.03
19	A	1018	984	8.38
20	A	963	930	11.99
21	A	942	910	55.96
22	A	863	833	11.46
23	A	707	683	44.20
24	A	615	594	21.66
25	A	443	428	8.20
26	A	315	304	1.35
27	A	296	286	1.98
28	A	276	267	5.97
29	A	249	241	0.35
30	A	100	97	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	3.135	-0.102	0.434
C2	0.993	-0.001	0.449
H3	2.312	-0.102	-1.245
C4	2.211	-0.071	-0.155
H5	-0.112	0.027	-1.407
C6	-0.302	0.084	-0.326
H7	-1.364	1.345	1.112
H8	-2.102	1.318	-0.519
H9	-0.584	2.235	-0.234
C10	-1.148	1.321	0.032
H11	0.910	0.016	1.542
Cl12	-1.316	-1.439	0.045

	H1	C2	H3	C4	H5	C6	H7	H8	H9	C10	H11	Cl12
H1		2.1445	1.8701	1.0960	3.7347	3.5245	4.7744	5.5093	4.4432	4.5309	2.4883	4.6632
C2	2.1445		2.1499	1.3612	2.1600	1.5113	2.7939	3.5008	2.8201	2.5504	1.0960	2.7495
H3	1.8701	2.1499		1.0959	2.4331	2.7768	4.6006	4.6935	3.8563	3.9529	3.1223	4.0762
C4	1.0960	1.3612	1.0959		2.6408	2.5230	4.0482	4.5456	3.6242	3.6403	2.1396	3.7880
H5	3.7347	2.1600	2.4331	2.6408		1.0983	3.1062	2.5326	2.5438	2.1943	3.1207	2.3888
C6	3.5245	1.5113	2.7768	2.5230	1.0983		2.1880	2.1911	2.1709	1.5407	2.2277	1.8673
H7	4.7744	2.7939	4.6006	4.0482	3.1062	2.1880		1.7907	1.7923	1.1025	2.6687	2.9816
H8	5.5093	3.5008	4.6935	4.5456	2.5326	2.1911	1.7907		1.7960	1.1018	3.8750	2.9216
H9	4.4432	2.8201	3.8563	3.6242	2.5438	2.1709	1.7923	1.7960		1.1056	3.2111	3.7561
C10	4.5309	2.5504	3.9529	3.6403	2.1943	1.5407	1.1025	1.1018	1.1056		2.8670	2.7652
H11	2.4883	1.0960	3.1223	2.1396	3.1207	2.2277	2.6687	3.8750	3.2111	2.8670		3.0511
Cl12	4.6632	2.7495	4.0762	3.7880	2.3888	1.8673	2.9816	2.9216	3.7561	2.7652	3.0511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.177	H1	C4	H3	117.115
C2	C4	H3	121.707	C2	C6	H5	110.738
C2	C6	C10	113.366	C2	C6	Cl12	108.480
C4	C2	C6	122.800	C4	C2	H11	120.704
H5	C6	C10	111.398	H5	C6	Cl12	104.298
C6	C2	H11	116.485	C6	C10	H7	110.645
C6	C10	H8	110.934	C6	C10	H9	109.132
H7	C10	H8	108.649	H7	C10	H9	108.526
H8	C10	H9	108.903	C10	C6	Cl12	108.081

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

using model chemistry: B3LYP/CEP-31G*

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	0.204
2	C	0.065
3	H	0.242
4	C	-0.656
5	H	0.233
6	C	-0.272
7	H	0.171
8	H	0.194
9	H	0.150
10	C	-0.447
11	H	0.304
12	Cl	-0.189

	x	y	z	Total
	1.257	2.088	-0.322	2.459
CHELPG
AIM
ESP

	x	y	z
x	10.694	0.815	-0.796
y	0.815	7.403	-0.210
z	-0.796	-0.210	6.255

<r²>	126.490
(<r²>)^1/2	11.247

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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