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	-616.850652
Energy at 298.15K	-616.857968
Nuclear repulsion energy	207.419554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3103	13.76
2	A	3175	3037	5.00
3	A	3174	3037	7.50
4	A	3152	3015	10.06
5	A	3112	2978	26.16
6	A	3089	2955	5.16
7	A	3046	2914	15.76
8	A	1731	1656	7.98
9	A	1484	1420	3.73
10	A	1472	1408	15.29
11	A	1453	1390	4.05
12	A	1366	1307	0.36
13	A	1341	1283	33.25
14	A	1321	1264	7.84
15	A	1269	1214	0.05
16	A	1197	1145	0.07
17	A	1142	1093	3.75
18	A	1052	1006	10.24
19	A	1040	995	10.83
20	A	1008	965	5.76
21	A	960	918	47.44
22	A	909	870	17.50
23	A	826	790	6.01
24	A	682	653	28.82
25	A	673	644	15.21
26	A	456	436	2.42
27	A	355	340	0.45
28	A	248	238	1.81
29	A	122	117	1.99
30	A	77	74	0.19

Atom	x (Å)	y (Å)	z (Å)
H1	3.253	-1.288	-0.406
C2	1.429	-0.423	0.197
H3	3.189	0.559	-0.429
C4	2.683	-0.382	-0.235
H5	0.292	0.820	1.510
C6	0.583	0.784	0.455
H7	-1.212	1.783	-0.231
H8	-0.451	0.739	-1.452
C9	-0.677	0.849	-0.393
H10	0.958	-1.385	0.381
H11	1.161	1.691	0.250
Cl12	-1.841	-0.464	0.014

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1064	1.8480	1.0835	4.1088	3.4874	5.4215	4.3494	4.4731	2.4281	3.6984	5.1774
C2	2.1064		2.1100	1.3270	2.1365	1.4966	3.4676	2.7571	2.5300	1.0867	2.1318	3.2757
H3	1.8480	2.1100		1.0857	3.4954	2.7609	4.5718	3.7850	3.8764	3.0677	2.4192	5.1519
C4	1.0835	1.3270	1.0857		3.1952	2.4995	4.4563	3.5439	3.5819	2.0885	2.6171	4.5320
H5	4.1088	2.1365	3.4954	3.1952		1.0953	2.4945	3.0553	2.1359	2.5655	1.7615	2.9051
C6	3.4874	1.4966	2.7609	2.4995	1.0953		2.1655	2.1695	1.5196	2.2022	1.0954	2.7616
H7	5.4215	3.4676	4.5718	4.4563	2.4945	2.1655		1.7776	1.0882	3.8884	2.4229	2.3461
H8	4.3494	2.7571	3.7850	3.5439	3.0553	2.1695	1.7776		1.0885	3.1392	2.5301	2.3510
C9	4.4731	2.5300	3.8764	3.5819	2.1359	1.5196	1.0882	1.0885		2.8746	2.1211	1.8016
H10	2.4281	1.0867	3.0677	2.0885	2.5655	2.2022	3.8884	3.1392	2.8746		3.0855	2.9698
H11	3.6984	2.1318	2.4192	2.6171	1.7615	1.0954	2.4229	2.5301	2.1211	3.0855		3.7031
Cl12	5.1774	3.2757	5.1519	4.5320	2.9051	2.7616	2.3461	2.3510	1.8016	2.9698	3.7031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.497	H1	C4	H3	116.842
C2	C4	H3	121.661	C2	C6	H5	110.070
C2	C6	C9	114.026	C2	C6	H11	109.692
C4	C2	C6	124.447	C4	C2	H10	119.493
H5	C6	C9	108.444	H5	C6	H11	107.045
C6	C2	H10	116.060	C6	C9	H7	111.202
C6	C9	H8	111.503	C6	C9	Cl12	112.231
H7	C9	H8	109.499	H7	C9	Cl12	105.900
H8	C9	Cl12	106.234	C9	C6	H11	107.300

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

using model chemistry: mPW1PW91/6-311G**

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	0.126
2	C	-0.146
3	H	0.113
4	C	-0.216
5	H	0.165
6	C	-0.261
7	H	0.186
8	H	0.188
9	C	-0.314
10	H	0.139
11	H	0.136
12	Cl	-0.117

	x	y	z	Total
	1.428	1.529	-0.276	2.110
CHELPG
AIM
ESP

	x	y	z
x	10.856	0.507	-0.948
y	0.507	7.741	-0.187
z	-0.948	-0.187	5.821

<r²>	199.347
(<r²>)^1/2	14.119

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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