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

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS cis	¹A^'
1	2	no	C1 gauche	¹A

	hartrees
Energy at 0K	-215.122333
Energy at 298.15K
HF Energy	-214.737180
Nuclear repulsion energy	115.662886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3295	3134	4.91	39.92	0.72	0.83
2	A'	3212	3055	5.98	124.40	0.14	0.24
3	A'	3195	3039	5.15	24.79	0.70	0.82
4	A'	3083	2932	32.87	114.28	0.12	0.21
5	A'	1704	1621	1.88	2.86	0.43	0.60
6	A'	1616	1538	0.61	20.72	0.67	0.80
7	A'	1519	1445	5.20	7.89	0.56	0.72
8	A'	1457	1386	9.91	10.38	0.59	0.75
9	A'	1368	1301	0.10	12.23	0.45	0.62
10	A'	1146	1090	12.51	2.93	0.71	0.83
11	A'	1040	990	30.73	4.90	0.71	0.83
12	A'	904	860	4.15	4.95	0.17	0.29
13	A'	613	583	2.39	1.48	0.75	0.86
14	A'	308	293	5.26	0.59	0.50	0.66
15	A"	3118	2966	39.76	79.05	0.75	0.86
16	A"	1289	1227	0.07	14.44	0.75	0.86
17	A"	1107	1053	6.05	0.49	0.75	0.86
18	A"	1051	1000	27.28	0.01	0.75	0.86
19	A"	983	935	40.83	0.11	0.75	0.86
20	A"	588	560	12.00	14.27	0.75	0.86
21	A"	189	180	3.81	5.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.986	0.000
C2	-0.971	0.176	0.000
C3	-0.542	1.444	0.000
F4	1.344	-0.494	0.000
H5	-1.225	2.285	0.000
H6	0.521	1.657	0.000
H7	-2.027	-0.082	0.000
H8	-0.147	-1.610	0.889
H9	-0.147	-1.610	-0.889

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5138	2.4889	1.4314	3.4928	2.6930	2.2188	1.0960	1.0960
C2	1.5138		1.3381	2.4097	2.1246	2.1014	1.0872	2.1584	2.1584
C3	2.4889	1.3381		2.7037	1.0839	1.0837	2.1292	3.2047	3.2047
F4	1.4314	2.4097	2.7037		3.7844	2.3025	3.3958	2.0636	2.0636
H5	3.4928	2.1246	1.0839	3.7844		1.8552	2.4999	4.1383	4.1383
H6	2.6930	2.1014	1.0837	2.3025	1.8552		3.0843	3.4504	3.4504
H7	2.2188	1.0872	2.1292	3.3958	2.4999	3.0843		2.5803	2.5803
H8	1.0960	2.1584	3.2047	2.0636	4.1383	3.4504	2.5803		1.7777
H9	1.0960	2.1584	3.2047	2.0636	4.1383	3.4504	2.5803	1.7777

All results from a given calculation for CH₂CHCH₂F (Allyl Fluoride)

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.434	C1	C2	H7	116.123
C2	C1	F4	109.773	C2	C1	H8	110.570
C2	C1	H9	110.570	C2	C3	H5	122.262
C2	C3	H6	120.023	C3	C2	H7	122.443
F4	C1	H8	108.748	F4	C1	H9	108.748
H5	C3	H6	117.715

	hartrees
Energy at 0K	-215.118507
Energy at 298.15K
HF Energy	-214.733733
Nuclear repulsion energy	112.533225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3264	3105	12.67	50.62	0.52	0.68
2	A	3209	3053	3.36	79.21	0.32	0.48
3	A	3173	3019	7.08	61.29	0.11	0.20
4	A	3128	2976	35.40	59.05	0.75	0.86
5	A	3084	2934	29.82	90.31	0.11	0.19
6	A	1698	1616	0.54	2.68	0.38	0.55
7	A	1613	1535	0.24	14.29	0.73	0.84
8	A	1536	1462	9.50	8.12	0.48	0.65
9	A	1456	1385	18.40	6.24	0.73	0.85
10	A	1367	1300	0.04	9.59	0.49	0.65
11	A	1298	1234	1.80	18.16	0.74	0.85
12	A	1204	1145	0.99	2.31	0.69	0.82
13	A	1073	1021	40.92	6.00	0.54	0.71
14	A	1060	1008	30.28	1.17	0.56	0.72
15	A	1038	988	7.50	1.08	0.75	0.86
16	A	977	929	46.22	0.10	0.53	0.69
17	A	937	892	8.57	3.59	0.14	0.24
18	A	635	604	9.52	10.01	0.73	0.84
19	A	456	433	1.93	4.54	0.48	0.65
20	A	302	288	6.15	3.56	0.75	0.86
21	A	95	91	1.80	6.72	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.590	0.489	0.233
C2	0.644	-0.382	0.197
C3	1.855	0.060	-0.170
F4	-1.716	-0.254	-0.257
H5	2.732	-0.578	-0.141
H6	2.011	1.078	-0.520
H7	0.499	-1.402	0.541
H8	-0.811	0.800	1.260
H9	-0.446	1.383	-0.383

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5109	2.5150	1.4351	3.5092	2.7714	2.2041	1.0955	1.0953
C2	1.5109		1.3402	2.4069	2.1240	2.1245	1.0867	2.1554	2.1541
C3	2.5150	1.3402		3.5860	1.0849	1.0878	2.1171	3.1149	2.6632
F4	1.4351	2.4069	3.5860		4.4613	3.9669	2.6198	2.0565	2.0755
H5	3.5092	2.1240	1.0849	4.4613		1.8457	2.4756	4.0519	3.7426
H6	2.7714	2.1245	1.0878	3.9669	1.8457		3.0925	3.3483	2.4803
H7	2.2041	1.0867	2.1171	2.6198	2.4756	3.0925		2.6619	3.0833
H8	1.0955	2.1554	3.1149	2.0565	4.0519	3.3483	2.6619		1.7810
H9	1.0953	2.1541	2.6632	2.0755	3.7426	2.4803	3.0833	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.692	C1	C2	H7	115.132
C2	C1	F4	109.545	C2	C1	H8	110.565
C2	C1	H9	110.478	C2	C3	H5	121.935
C2	C3	H6	121.750	C3	C2	H7	121.111
F4	C1	H8	107.958	F4	C1	H9	109.480
H5	C3	H6	116.314

All results from a given calculation for CH2CHCH2F (Allyl Fluoride)

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

All results from a given calculation for CH₂CHCH₂F (Allyl Fluoride)