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	-615.007364
Energy at 298.15K	-615.017254
Nuclear repulsion energy	229.973166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3045	21.63
2	A	3142	3031	17.93
3	A	3138	3028	3.45
4	A	3119	3009	15.50
5	A	3118	3009	16.03
6	A	3091	2982	2.81
7	A	3056	2949	18.11
8	A	3053	2946	17.08
9	A	3033	2927	11.63
10	A	1574	1518	8.29
11	A	1565	1510	11.58
12	A	1561	1506	3.33
13	A	1551	1496	9.21
14	A	1531	1477	2.54
15	A	1466	1415	5.91
16	A	1464	1413	15.93
17	A	1412	1363	0.69
18	A	1366	1318	4.61
19	A	1353	1306	10.46
20	A	1268	1224	23.02
21	A	1202	1160	15.27
22	A	1135	1095	4.03
23	A	1108	1069	1.27
24	A	1044	1008	13.30
25	A	1030	994	1.99
26	A	990	955	11.36
27	A	853	823	5.74
28	A	818	790	20.26
29	A	565	546	31.87
30	A	463	446	1.48
31	A	374	360	4.21
32	A	319	308	2.41
33	A	254	245	0.23
34	A	238	230	0.08
35	A	217	209	1.79
36	A	122	118	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	-1.305	1.514	-0.015
H2	-1.465	1.491	-1.097
H3	-2.251	1.297	0.487
H4	-0.976	2.521	0.272
C5	-0.232	0.507	0.381
H6	-0.103	0.444	1.463
Cl7	-0.915	-1.245	-0.068
C8	1.101	0.697	-0.339
H9	1.421	1.731	-0.143
H10	0.932	0.604	-1.418
C11	2.200	-0.279	0.121
H12	2.402	-0.157	1.192
H13	1.884	-1.310	-0.058
H14	3.130	-0.095	-0.427

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0938	1.0927	1.0978	1.5238	2.1848	2.7866	2.5614	2.7378	2.7930	3.9394	4.2414	4.2595	4.7357
H2	1.0938		1.7786	1.7820	2.1619	3.0826	2.9737	2.7911	3.0497	2.5764	4.2487	4.7863	4.4876	4.9071
H3	1.0927	1.7786		1.7801	2.1702	2.5084	2.9243	3.5038	3.7509	3.7737	4.7358	4.9252	4.9178	5.6324
H4	1.0978	1.7820	1.7801		2.1502	2.5486	3.7818	2.8315	2.5585	3.1900	4.2374	4.4084	4.7925	4.9192
C5	1.5238	2.1619	2.1702	2.1502		1.0907	1.9333	1.5274	2.1231	2.1454	2.5694	2.8348	2.8233	3.5099
H6	2.1848	3.0826	2.5084	2.5486	1.0907		2.4197	2.1818	2.5610	3.0650	2.7617	2.5902	3.0552	3.7832
Cl7	2.7866	2.9737	2.9243	3.7818	1.9333	2.4197		2.8125	3.7845	2.9416	3.2672	3.7113	2.7997	4.2206
C8	2.5614	2.7911	3.5038	2.8315	1.5274	2.1818	2.8125		1.1003	1.0958	1.5404	2.1831	2.1727	2.1799
H9	2.7378	3.0497	3.7509	2.5585	2.1231	2.5610	3.7845	1.1003		1.7708	2.1721	2.5120	3.0775	2.5173
H10	2.7930	2.5764	3.7737	3.1900	2.1454	3.0650	2.9416	1.0958	1.7708		2.1807	3.0902	2.5334	2.5100
C11	3.9394	4.2487	4.7358	4.2374	2.5694	2.7617	3.2672	1.5404	2.1721	2.1807		1.0963	1.0933	1.0948
H12	4.2414	4.7863	4.9252	4.4084	2.8348	2.5902	3.7113	2.1831	2.5120	3.0902	1.0963		1.7773	1.7760
H13	4.2595	4.4876	4.9178	4.7925	2.8233	3.0552	2.7997	2.1727	3.0775	2.5334	1.0933	1.7773		1.7791
H14	4.7357	4.9071	5.6324	4.9192	3.5099	3.7832	4.2206	2.1799	2.5173	2.5100	1.0948	1.7760	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	112.308	C1	C5	Cl7	106.823
C1	C5	C8	114.172	H2	C1	H3	108.870
H2	C1	H4	108.799	H2	C1	C5	110.278
H3	C1	H4	108.717	H3	C1	C5	111.007
H4	C1	C5	109.126	C5	C8	H9	106.672
C5	C8	H10	108.626	C5	C8	C11	113.762
H6	C5	Cl7	102.709	H6	C5	C8	111.808
Cl7	C5	C8	108.151	C8	C11	H12	110.655
C8	C11	H13	110.008	C8	C11	H14	110.487
H9	C8	H10	107.479	H9	C8	C11	109.556
H10	C8	C11	110.495	H12	C11	H13	108.526
H12	C11	H14	108.306	H13	C11	H14	108.800

All results from a given calculation for CH₃CHClCH₂CH₃ (Butane, 2-chloro-)

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.535	-0.528
2	H	0.216	0.162
3	H	0.219	0.168
4	H	0.201	0.153
5	C	-0.350	0.141
6	H	0.249	0.112
7	Cl	-0.095	-0.263
8	C	-0.368	-0.048
9	H	0.204	0.062
10	H	0.215	0.080
11	C	-0.558	-0.337
12	H	0.187	0.091
13	H	0.223	0.102
14	H	0.192	0.106

	x	y	z	Total
	1.086	2.609	0.431	2.859
CHELPG
AIM
ESP	1.093	2.657	0.475	2.911

	x	y	z
x	7.621	0.546	0.086
y	0.546	8.528	0.309
z	0.086	0.309	5.950

<r²>	185.827
(<r²>)^1/2	13.632

All results from a given calculation for CH3CHClCH2CH3 (Butane, 2-chloro-)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CH₃CHClCH₂CH₃ (Butane, 2-chloro-)