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	-218.474151
Energy at 298.15K	-218.481920
HF Energy	-218.474151
Nuclear repulsion energy	132.292748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3004	36.42
2	A'	3103	2995	46.19
3	A'	3033	2927	9.46
4	A'	3028	2923	24.54
5	A'	1517	1464	6.53
6	A'	1499	1447	5.70
7	A'	1420	1370	12.09
8	A'	1358	1311	11.38
9	A'	1198	1157	8.24
10	A'	1139	1099	46.80
11	A'	934	901	56.08
12	A'	813	785	15.01
13	A'	461	445	2.98
14	A'	337	325	0.92
15	A'	245	236	0.05
16	A"	3109	3001	18.78
17	A"	3096	2988	0.84
18	A"	3029	2923	15.20
19	A"	1495	1443	0.00
20	A"	1488	1436	0.15
21	A"	1409	1360	20.85
22	A"	1378	1330	4.71
23	A"	1158	1117	15.40
24	A"	936	904	0.17
25	A"	924	892	0.22
26	A"	395	381	6.46
27	A"	209	201	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.239	0.000
F2	-0.882	1.041	0.000
H3	1.120	0.944	0.000
C4	0.284	-0.584	1.273
C5	0.284	-0.584	-1.273
H6	1.200	-1.175	1.338
H7	1.200	-1.175	-1.338
H8	0.228	0.066	2.147
H9	0.228	0.066	-2.147
H10	-0.570	-1.264	1.286
H11	-0.570	-1.264	-1.286

	C1	F2	H3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.4153	1.0942	1.5155	1.5155	2.1517	2.1517	2.1550	2.1550	2.1547	2.1547
F2	1.4153		2.0053	2.3705	2.3705	3.3224	3.3224	2.6068	2.6068	2.6582	2.6582
H3	1.0942	2.0053		2.1573	2.1573	2.5073	2.5073	2.4856	2.4856	3.0641	3.0641
C4	1.5155	2.3705	2.1573		2.5458	1.0927	2.8298	1.0909	3.4819	1.0920	2.7822
C5	1.5155	2.3705	2.1573	2.5458		2.8298	1.0927	3.4819	1.0909	2.7822	1.0920
H6	2.1517	3.3224	2.5073	1.0927	2.8298		2.6766	1.7718	3.8255	1.7735	3.1670
H7	2.1517	3.3224	2.5073	2.8298	1.0927	2.6766		3.8255	1.7718	3.1670	1.7735
H8	2.1550	2.6068	2.4856	1.0909	3.4819	1.7718	3.8255		4.2948	1.7746	3.7678
H9	2.1550	2.6068	2.4856	3.4819	1.0909	3.8255	1.7718	4.2948		3.7678	1.7746
H10	2.1547	2.6582	3.0641	1.0920	2.7822	1.7735	3.1670	1.7746	3.7678		2.5722
H11	2.1547	2.6582	3.0641	2.7822	1.0920	3.1670	1.7735	3.7678	1.7746	2.5722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H8	110.489	C1	C4	H10	110.397
C1	C5	H7	110.115	C1	C5	H9	110.489
C1	C5	H11	110.397	F2	C1	H3	105.367
F2	C1	C4	107.914	F2	C1	C5	107.914
H3	C1	C4	110.469	H3	C1	C5	110.469
C4	C1	C5	114.256	H7	C5	H9	108.473
H7	C5	H11	108.537	H8	C4	H10	108.774
H9	C5	H11	108.774

All results from a given calculation for CH₃CHFCH₃ (2-Fluoropropane)

using model chemistry: TPSSh/aug-cc-pVTZ

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	C	0.591
2	F	-0.522
3	H	0.084
4	C	-0.369
5	C	-0.369
6	H	0.117
7	H	0.117
8	H	0.065
9	H	0.065
10	H	0.111
11	H	0.111

	x	y	z	Total
	1.569	-1.233	0.000	1.995
CHELPG
AIM
ESP

	x	y	z
x	5.866	-0.146	0.000
y	-0.146	6.019	0.000
z	0.000	0.000	6.704

<r²>	86.104
(<r²>)^1/2	9.279

All results from a given calculation for CH3CHFCH3 (2-Fluoropropane)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHFCH₃ (2-Fluoropropane)