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	-616.730285
Energy at 298.15K	-616.737376
Nuclear repulsion energy	198.648558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3293	3117	7.04
2	A	3214	3043	6.69
3	A	3169	3000	31.02
4	A	3161	2992	35.26
5	A	3112	2946	10.24
6	A	3074	2910	30.48
7	A	3060	2897	26.33
8	A	1739	1646	23.87
9	A	1556	1473	9.50
10	A	1549	1466	10.10
11	A	1537	1455	6.05
12	A	1465	1387	4.88
13	A	1394	1320	1.16
14	A	1348	1276	5.80
15	A	1331	1260	12.89
16	A	1284	1215	11.29
17	A	1176	1113	2.52
18	A	1129	1069	2.03
19	A	1070	1013	8.62
20	A	997	944	63.31
21	A	940	890	4.72
22	A	860	814	14.71
23	A	826	782	28.24
24	A	762	722	36.36
25	A	445	422	1.70
26	A	378	358	5.52
27	A	288	273	0.28
28	A	199	189	0.22
29	A	164	155	0.39
30	A	100	94	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	0.299	-0.843	1.090
C2	0.420	-0.005	0.408
H3	-0.627	1.300	-0.936
Cl4	-2.299	-0.198	-0.025
C5	-0.636	0.477	-0.236
H6	1.793	1.398	-0.446
H7	2.167	0.918	1.203
C8	1.810	0.541	0.235
H9	3.801	-0.105	-0.368
H10	2.838	-1.379	0.394
H11	2.488	-0.884	-1.268
C12	2.792	-0.519	-0.283

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0872	3.0916	2.8999	2.0921	3.1009	2.5694	2.2198	3.8641	2.6868	3.2173	2.8644
C2	1.0872		2.1466	2.7599	1.3278	2.1411	2.1295	1.5032	3.4700	2.7811	2.8029	2.5236
H3	3.0916	2.1466		2.4226	1.0805	2.4715	3.5393	2.8091	4.6805	4.5778	3.8193	3.9283
Cl4	2.8999	2.7599	2.4226		1.8071	4.4125	4.7637	4.1829	6.1100	5.2876	4.9929	5.1078
C5	2.0921	1.3278	1.0805	1.8071		2.6064	3.1811	2.4920	4.4768	3.9889	3.5604	3.5704
H6	3.1009	2.1411	2.4715	4.4125	2.6064		1.7579	1.0957	2.5090	3.0835	2.5228	2.1681
H7	2.5694	2.1295	3.5393	4.7637	3.1811	1.7579		1.0982	2.4869	2.5265	3.0750	2.1600
C8	2.2198	1.5032	2.8091	4.1829	2.4920	1.0957	1.0982		2.1778	2.1830	2.1789	1.5349
H9	3.8641	3.4700	4.6805	6.1100	4.4768	2.5090	2.4869	2.1778		1.7688	1.7722	1.0937
H10	2.6868	2.7811	4.5778	5.2876	3.9889	3.0835	2.5265	2.1830	1.7688		1.7682	1.0946
H11	3.2173	2.8029	3.8193	4.9929	3.5604	2.5228	3.0750	2.1789	1.7722	1.7682		1.0934
C12	2.8644	2.5236	3.9283	5.1078	3.5704	2.1681	2.1600	1.5349	1.0937	1.0946	1.0934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.731	H1	C2	C8	117.039
C2	C5	H3	125.779	C2	C5	Cl4	122.646
C2	C8	H6	109.951	C2	C8	H7	108.889
C2	C8	C12	112.324	H3	C5	Cl4	111.575
C5	C2	C8	123.225	H6	C8	H7	106.501
H6	C8	C12	109.886	H7	C8	C12	109.110
C8	C12	H9	110.771	C8	C12	H10	111.128
C8	C12	H11	110.874	H9	C12	H10	107.861
H9	C12	H11	108.251	H10	C12	H11	107.827

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

using model chemistry: mPW1PW91/6-31G

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	0.189
2	C	-0.031
3	H	0.214
4	Cl	0.029
5	C	-0.414
6	H	0.174
7	H	0.185
8	C	-0.377
9	H	0.170
10	H	0.168
11	H	0.177
12	C	-0.486

	x	y	z	Total
	2.593	0.600	-0.044	2.662
CHELPG
AIM
ESP

	x	y	z
x	11.514	0.307	0.690
y	0.307	5.790	-0.848
z	0.690	-0.848	5.440

<r²>	242.030
(<r²>)^1/2	15.557

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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