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	-616.415360
Energy at 298.15K	-616.422498
Nuclear repulsion energy	205.386861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3147	12.73
2	A	3089	3071	3.58
3	A	3078	3060	8.57
4	A	3066	3048	8.94
5	A	3014	2997	26.42
6	A	2999	2982	3.80
7	A	2954	2937	15.45
8	A	1672	1662	6.69
9	A	1405	1397	2.16
10	A	1393	1385	10.82
11	A	1375	1367	3.21
12	A	1299	1291	1.49
13	A	1267	1260	10.50
14	A	1250	1243	27.02
15	A	1208	1201	0.58
16	A	1132	1126	0.37
17	A	1096	1090	6.84
18	A	1002	997	5.25
19	A	994	988	13.77
20	A	964	959	3.74
21	A	898	893	29.92
22	A	871	866	15.11
23	A	794	790	6.63
24	A	651	647	22.49
25	A	644	641	14.06
26	A	443	441	2.34
27	A	342	340	0.42
28	A	240	239	1.83
29	A	119	118	2.22
30	A	76	75	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	3.276	-1.321	-0.400
C2	1.435	-0.421	0.196
H3	3.232	0.556	-0.426
C4	2.708	-0.395	-0.233
H5	0.302	0.847	1.523
C6	0.590	0.798	0.449
H7	-1.236	1.807	-0.214
H8	-0.470	0.764	-1.472
C9	-0.686	0.864	-0.391
H10	0.941	-1.392	0.378
H11	1.177	1.717	0.230
Cl12	-1.853	-0.474	0.015

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1351	1.8785	1.1002	4.1533	3.5255	5.4946	4.4194	4.5254	2.4624	3.7466	5.2154
C2	2.1351		2.1381	1.3437	2.1569	1.5042	3.5027	2.7952	2.5483	1.1039	2.1539	3.2929
H3	1.8785	2.1381		1.1027	3.5309	2.7932	4.6449	3.8521	3.9302	3.1124	2.4492	5.2066
C4	1.1002	1.3437	1.1027		3.2269	2.5241	4.5174	3.6021	3.6234	2.1184	2.6488	4.5681
H5	4.1533	2.1569	3.5309	3.2269		1.1129	2.5115	3.0941	2.1543	2.5945	1.7876	2.9434
C6	3.5255	1.5042	2.7932	2.5241	1.1129		2.1901	2.1947	1.5297	2.2185	1.1126	2.7884
H7	5.4946	3.5027	4.6449	4.5174	2.5115	2.1901		1.8052	1.1064	3.9151	2.4558	2.3741
H8	4.4194	2.7952	3.8521	3.6021	3.0941	2.1947	1.8052		1.1070	3.1719	2.5530	2.3779
C9	4.5254	2.5483	3.9302	3.6234	2.1543	1.5297	1.1064	1.1070		2.8859	2.1415	1.8207
H10	2.4624	1.1039	3.1124	2.1184	2.5945	2.2185	3.9151	3.1719	2.8859		3.1212	2.9635
H11	3.7466	2.1539	2.4492	2.6488	1.7876	1.1126	2.4558	2.5530	2.1415	3.1212		3.7454
Cl12	5.2154	3.2929	5.2066	4.5681	2.9434	2.7884	2.3741	2.3779	1.8207	2.9635	3.7454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.450	H1	C4	H3	117.014
C2	C4	H3	121.535	C2	C6	H5	110.108
C2	C6	C9	114.259	C2	C6	H11	109.887
C4	C2	C6	124.728	C4	C2	H10	119.561
H5	C6	C9	108.178	H5	C6	H11	106.885
C6	C2	H10	115.710	C6	C9	H7	111.347
C6	C9	H8	111.678	C6	C9	Cl12	112.368
H7	C9	H8	109.286	H7	C9	Cl12	105.806
H8	C9	Cl12	106.047	C9	C6	H11	107.226

All results from a given calculation for CH₂CHCH₂CH₂Cl (1-Butene, 4-chloro-)

using model chemistry: PBEPBE/cc-pVDZ

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	0.030
2	C	-0.082
3	H	0.018
4	C	-0.005
5	H	0.053
6	C	0.009
7	H	0.076
8	H	0.083
9	C	-0.082
10	H	0.008
11	H	0.026
12	Cl	-0.135

	x	y	z	Total
	1.140	1.414	-0.228	1.830
CHELPG
AIM
ESP

	x	y	z
x	10.970	0.307	-0.976
y	0.307	7.964	-0.152
z	-0.976	-0.152	5.712

<r²>	202.277
(<r²>)^1/2	14.222

All results from a given calculation for CH2CHCH2CH2Cl (1-Butene, 4-chloro-)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCH₂CH₂Cl (1-Butene, 4-chloro-)