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	-616.896797
Energy at 298.15K
HF Energy	-616.896797
Nuclear repulsion energy	205.853697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	3108	13.12
2	A	3152	3043	11.48
3	A	3147	3038	1.43
4	A	3133	3025	10.56
5	A	3093	2986	23.18
6	A	3059	2953	5.11
7	A	3012	2908	13.30
8	A	1706	1647	8.66
9	A	1490	1439	4.79
10	A	1465	1414	5.85
11	A	1460	1410	7.21
12	A	1363	1316	3.00
13	A	1342	1296	10.56
14	A	1331	1285	32.45
15	A	1251	1207	1.29
16	A	1193	1152	2.25
17	A	1121	1082	3.39
18	A	1062	1025	6.70
19	A	1022	987	13.13
20	A	981	947	11.89
21	A	950	917	42.85
22	A	910	878	5.45
23	A	826	797	1.13
24	A	654	632	43.66
25	A	560	541	7.17
26	A	494	477	6.16
27	A	318	307	1.32
28	A	242	234	0.71
29	A	125	121	1.69
30	A	107i	103i	0.45

Atom	x (Å)	y (Å)	z (Å)
H1	-3.252	-1.269	0.341
C2	-1.432	-0.254	0.288
H3	-3.162	0.144	-0.804
C4	-2.697	-0.472	-0.084
H5	-0.508	0.737	-1.349
C6	-0.596	0.843	-0.268
H7	1.362	1.770	-0.042
H8	0.775	0.947	1.406
C9	0.821	0.899	0.322
H10	-1.005	-0.898	1.009
H11	-1.067	1.810	-0.061
Cl12	1.781	-0.550	-0.120

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.0841	1.8202	1.0599	3.7956	3.4475	5.5374	4.7176	4.6133	2.3734	3.7962	5.1044
C2	2.0841		2.0840	1.3361	2.1249	1.4873	3.4654	2.7500	2.5308	1.0573	2.1244	3.2523
H3	1.8202	2.0840		1.0553	2.7741	2.7136	4.8672	4.5857	4.2072	3.0045	2.7779	5.0382
C4	1.0599	1.3361	1.0553		2.8022	2.4856	4.6366	4.0355	3.7968	2.0591	2.8040	4.4783
H5	3.7956	2.1249	2.7741	2.8022		1.0901	2.5041	3.0466	2.1407	2.9122	1.7677	2.8987
C6	3.4475	1.4873	2.7136	2.4856	1.0901		2.1773	2.1660	1.5352	2.1978	1.0951	2.7587
H7	5.5374	3.4654	4.8672	4.6366	2.5041	2.1773		1.7664	1.0880	3.7178	2.4292	2.3584
H8	4.7176	2.7500	4.5857	4.0355	3.0466	2.1660	1.7664		1.0869	2.5937	2.5078	2.3628
C9	4.6133	2.5308	4.2072	3.7968	2.1407	1.5352	1.0880	1.0869		2.6520	2.1308	1.7930
H10	2.3734	1.0573	3.0045	2.0591	2.9122	2.1978	3.7178	2.5937	2.6520		2.9121	3.0259
H11	3.7962	2.1244	2.7779	2.8040	1.7677	1.0951	2.4292	2.5078	2.1308	2.9121		3.6989
Cl12	5.1044	3.2523	5.0382	4.4783	2.8987	2.7587	2.3584	2.3628	1.7930	3.0259	3.6989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	120.442	H1	C4	H3	118.753
C2	C4	H3	120.805	C2	C6	H5	110.112
C2	C6	C9	113.702	C2	C6	H11	109.767
C4	C2	C6	123.276	C4	C2	H10	118.233
H5	C6	C9	108.056	H5	C6	H11	107.986
C6	C2	H10	118.490	C6	C9	H7	111.052
C6	C9	H8	110.223	C6	C9	Cl12	111.735
H7	C9	H8	108.618	H7	C9	Cl12	107.349
H8	C9	Cl12	107.728	C9	C6	H11	107.021

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

using model chemistry: B3LYP/TZVP

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	0.117
2	C	-0.124
3	H	0.112
4	C	-0.248
5	H	0.145
6	C	-0.202
7	H	0.167
8	H	0.158
9	C	-0.243
10	H	0.137
11	H	0.133
12	Cl	-0.150

	x	y	z	Total
	-1.154	1.812	0.366	2.179
CHELPG
AIM
ESP

	x	y	z
x	11.117	-0.062	0.374
y	-0.062	8.167	-0.051
z	0.374	-0.051	6.774

<r²>	203.088
(<r²>)^1/2	14.251

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

using model chemistry: B3LYP/TZVP

States and conformations

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