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	-616.818298
Energy at 298.15K	-616.825081
HF Energy	-616.818298
Nuclear repulsion energy	212.796085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3048	25.09
2	A'	3077	3033	2.25
3	A'	3065	3021	15.50
4	A'	2980	2937	26.06
5	A'	2972	2929	33.16
6	A'	1694	1669	15.48
7	A'	1467	1446	8.47
8	A'	1456	1435	1.87
9	A'	1391	1371	2.49
10	A'	1385	1365	2.90
11	A'	1296	1278	24.76
12	A'	1134	1118	30.21
13	A'	1074	1059	7.90
14	A'	1021	1006	14.41
15	A'	886	873	33.87
16	A'	577	569	32.28
17	A'	514	507	0.63
18	A'	339	334	0.84
19	A'	229	225	1.71
20	A"	3037	2994	13.70
21	A"	3015	2972	21.62
22	A"	1462	1441	6.61
23	A"	1445	1424	10.41
24	A"	1053	1038	0.05
25	A"	1034	1019	1.17
26	A"	795	784	15.42
27	A"	460	454	2.26
28	A"	246	242	1.93
29	A"	185	183	2.06
30	A"	102	100	0.20

Atom	x (Å)	y (Å)	z (Å)
H1	0.288	2.649	0.000
Cl2	-1.286	-0.705	0.000
C3	1.878	-1.191	0.000
C4	-0.538	1.930	0.000
H5	-1.162	2.110	0.884
H6	-1.162	2.110	-0.884
C7	0.000	0.534	0.000
C8	1.288	0.183	0.000
H9	1.993	1.016	0.000
H10	1.107	-1.965	0.000
H11	2.516	-1.338	-0.882
H12	2.516	-1.338	0.882

	H1	Cl2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12
H1		3.7043	4.1560	1.0950	1.7815	1.7815	2.1339	2.6611	2.3607	4.6861	4.6518	4.6518
Cl2	3.7043		3.2008	2.7386	2.9530	2.9530	1.7857	2.7225	3.7027	2.7045	3.9543	3.9543
C3	4.1560	3.2008		3.9468	4.5741	4.5741	2.5501	1.4951	2.2100	1.0924	1.0986	1.0986
C4	1.0950	2.7386	3.9468		1.0969	1.0969	1.4958	2.5273	2.6909	4.2282	4.5594	4.5594
H5	1.7815	2.9530	4.5741	1.0969		1.7676	2.1484	3.2404	3.4544	4.7476	5.3425	5.0423
H6	1.7815	2.9530	4.5741	1.0969	1.7676		2.1484	3.2404	3.4544	4.7476	5.0423	5.3425
C7	2.1339	1.7857	2.5501	1.4958	2.1484	2.1484		1.3351	2.0501	2.7336	3.2583	3.2583
C8	2.6611	2.7225	1.4951	2.5273	3.2404	3.2404	1.3351		1.0913	2.1555	2.1447	2.1447
H9	2.3607	3.7027	2.2100	2.6909	3.4544	3.4544	2.0501	1.0913		3.1099	2.5677	2.5677
H10	4.6861	2.7045	1.0924	4.2282	4.7476	4.7476	2.7336	2.1555	3.1099		1.7770	1.7770
H11	4.6518	3.9543	1.0986	4.5594	5.3425	5.0423	3.2583	2.1447	2.5677	1.7770		1.7632
H12	4.6518	3.9543	1.0986	4.5594	5.0423	5.3425	3.2583	2.1447	2.5677	1.7770	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H5	108.739	H1	C4	H6	108.739
H1	C4	C7	109.944	Cl2	C7	C4	112.849
Cl2	C7	C8	120.794	C3	C8	C7	128.504
C3	C8	H9	116.536	C4	C7	C8	126.357
H5	C4	H6	107.363	H5	C4	C7	110.986
H6	C4	C7	110.986	C7	C8	H9	114.960
C8	C3	H10	111.885	C8	C3	H11	110.631
C8	C3	H12	110.631	H10	C3	H11	108.391
H10	C3	H12	108.391	H11	C3	H12	106.736

All results from a given calculation for CH₃CClCHCH₃ (2-Butene, 2-chloro-, (Z)-)

using model chemistry: B97D3/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	0.118
2	Cl	-0.116
3	C	-0.333
4	C	-0.297
5	H	0.130
6	H	0.130
7	C	-0.051
8	C	-0.073
9	H	0.122
10	H	0.129
11	H	0.119
12	H	0.119

	x	y	z	Total
	1.325	1.125	0.000	1.738
CHELPG
AIM
ESP

	x	y	z
x	11.572	-0.647	0.000
y	-0.647	9.611	0.000
z	0.000	0.000	6.334

<r²>	173.823
(<r²>)^1/2	13.184

All results from a given calculation for CH3CClCHCH3 (2-Butene, 2-chloro-, (Z)-)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for CH₃CClCHCH₃ (2-Butene, 2-chloro-, (Z)-)