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	-612.066526
Energy at 298.15K	-612.073899
Nuclear repulsion energy	201.301914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3408	3076	9.06
2	A	3344	3019	4.25
3	A	3272	2953	36.03
4	A	3262	2944	39.91
5	A	3239	2924	1.82
6	A	3205	2893	17.39
7	A	3199	2888	30.81
8	A	1851	1670	16.79
9	A	1674	1511	6.55
10	A	1670	1507	8.25
11	A	1652	1491	6.77
12	A	1575	1421	4.04
13	A	1492	1347	1.51
14	A	1466	1323	10.18
15	A	1442	1302	9.19
16	A	1392	1256	6.51
17	A	1245	1124	4.93
18	A	1220	1101	5.25
19	A	1107	999	64.94
20	A	1066	962	4.82
21	A	982	886	3.71
22	A	957	864	4.68
23	A	883	797	29.83
24	A	817	737	33.44
25	A	488	441	2.17
26	A	409	369	5.65
27	A	315	284	0.34
28	A	218	197	0.23
29	A	181	163	0.23
30	A	99	89	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	0.276	-0.701	1.190
C2	0.396	0.047	0.427
H3	-0.602	1.178	-1.041
Cl4	-2.252	-0.198	-0.016
C5	-0.642	0.441	-0.269
H6	1.782	1.372	-0.523
H7	2.167	0.987	1.141
C8	1.794	0.572	0.209
H9	3.748	-0.175	-0.392
H10	2.772	-1.358	0.465
H11	2.400	-0.962	-1.206
C12	2.741	-0.554	-0.263

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0747	3.0460	2.8448	2.0670	3.0820	2.5356	2.2108	3.8521	2.6807	3.2127	2.8652
C2	1.0747		2.1051	2.6954	1.3101	2.1401	2.1282	1.5093	3.4585	2.7603	2.7756	2.5177
H3	3.0460	2.1051		2.3807	1.0686	2.4471	3.5302	2.7691	4.6018	4.4809	3.6900	3.8448
Cl4	2.8448	2.6954	2.3807		1.7503	4.3579	4.7186	4.1242	6.0119	5.1778	4.8620	5.0116
C5	2.0670	1.3101	1.0686	1.7503		2.6088	3.1895	2.4854	4.4351	3.9276	3.4786	3.5265
H6	3.0820	2.1401	2.4471	4.3579	2.6088		1.7503	1.0840	2.5056	3.0670	2.5090	2.1675
H7	2.5356	2.1282	3.5302	4.7186	3.1895	1.7503		1.0856	2.4903	2.5140	3.0596	2.1620
C8	2.2108	1.5093	2.7691	4.1242	2.4854	1.0840	1.0856		2.1777	2.1790	2.1740	1.5461
H9	3.8521	3.4585	4.6018	6.0119	4.4351	2.5056	2.4903	2.1777		1.7570	1.7606	1.0839
H10	2.6807	2.7603	4.4809	5.1778	3.9276	3.0670	2.5140	2.1790	1.7570		1.7575	1.0844
H11	3.2127	2.7756	3.6900	4.8620	3.4786	2.5090	3.0596	2.1740	1.7606	1.7575		1.0833
C12	2.8652	2.5177	3.8448	5.0116	3.5265	2.1675	2.1620	1.5461	1.0839	1.0844	1.0833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.842	H1	C2	C8	116.646
C2	C5	H3	124.184	C2	C5	Cl4	122.809
C2	C8	H6	110.148	C2	C8	H7	109.112
C2	C8	C12	110.972	H3	C5	Cl4	113.007
C5	C2	C8	123.504	H6	C8	H7	107.559
H6	C8	C12	109.749	H7	C8	C12	109.227
C8	C12	H9	110.562	C8	C12	H10	110.639
C8	C12	H11	110.305	H9	C12	H10	108.254
H9	C12	H11	108.660	H10	C12	H11	108.350

All results from a given calculation for CHClCHCH₂CH₃ ((E)-1-Chloro-1-butene)

using model chemistry: HF/3-21G*

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	CHELPG
1	H	0.254	0.160
2	C	-0.181	-0.152
3	H	0.268	0.201
4	Cl	-0.032	-0.136
5	C	-0.335	-0.185
6	H	0.224	0.002
7	H	0.232	-0.004
8	C	-0.479	0.130
9	H	0.208	0.033
10	H	0.204	0.036
11	H	0.214	0.033
12	C	-0.578	-0.119

	x	y	z	Total
	2.380	0.519	-0.068	2.437
CHELPG	2.360	0.566	-0.077	2.428
AIM
ESP

	x	y	z
x	10.722	0.193	0.836
y	0.193	5.374	-0.832
z	0.836	-0.832	5.496

<r²>	235.704
(<r²>)^1/2	15.353

All results from a given calculation for CHClCHCH2CH3 ((E)-1-Chloro-1-butene)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for CHClCHCH₂CH₃ ((E)-1-Chloro-1-butene)