CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	²A₂
1	2	no	CS	²A^"

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-117.125314
Energy at 298.15K	-117.129561
HF Energy	-117.125314
Nuclear repulsion energy	64.747220

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3280	3155	12.26
2	A₁	3173	3052	0.29
3	A₁	3166	3046	15.18
4	A₁	1501	1443	2.35
5	A₁	1268	1220	1.44
6	A₁	1039	1000	0.06
7	A₁	422	406	0.03
8	A₂	778	748	0.00
9	A₂	552	531	0.00
10	B₁	1008	970	17.10
11	B₁	800	770	62.20
12	B₁	530	510	13.04
13	B₂	3277	3153	3.36
14	B₂	3164	3044	6.17
15	B₂	1511	1453	0.13
16	B₂	1400	1346	7.14
17	B₂	1217	1171	0.07
18	B₂	922	887	0.13

Unscaled Zero Point Vibrational Energy (zpe) 14504.6 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 13952.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/cc-pVDZ

A	B	C
1.81449	0.34403	0.28920

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.444
H2	0.000	1.540
C3	1.228	-0.197
C4	-1.228	-0.197
H5	2.163	0.366
H6	-2.163	0.366
H7	1.292	-1.288
H8	-1.292	-1.288

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0962	1.3851	1.3851	2.1644	2.1644	2.1608	2.1608
H2	1.0962		2.1269	2.1269	2.4611	2.4611	3.1092	3.1092
C3	1.3851	2.1269		2.4564	1.0909	3.4375	1.0933	2.7468
C4	1.3851	2.1269	2.4564		3.4375	1.0909	2.7468	1.0933
H5	2.1644	2.4611	1.0909	3.4375		4.3259	1.8689	3.8308
H6	2.1644	2.4611	3.4375	1.0909	4.3259		3.8308	1.8689
H7	2.1608	3.1092	1.0933	2.7468	1.8689	3.8308		2.5849
H8	2.1608	3.1092	2.7468	1.0933	3.8308	1.8689	2.5849

picture of Allyl radical state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.435	C1	C3	H7	120.903
C1	C4	H6	121.435	C1	C4	H8	120.903
H2	C1	C3	117.533	H2	C1	C4	117.533
C3	C1	C4	124.934	H5	C3	H7	117.661
H6	C4	H8	117.661

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.124
2	H	0.014
3	C	-0.034
4	C	-0.034
5	H	0.048
6	H	0.048
7	H	0.040
8	H	0.040

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.063	0.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.790	0.000	0.000
y	0.000	-17.702	0.000
z	0.000	0.000	-17.567

Traceless
	x	y	z
x	-4.156	0.000	0.000
y	0.000	1.977	0.000
z	0.000	0.000	2.178

Polar
3z²-r²	4.357
x²-y²	-4.088
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	2.234	0.000	0.000
y	0.000	7.715	0.000
z	0.000	0.000	4.828

<r²> (average value of r²) Å²

<r²>	50.280
(<r²>)^1/2	7.091

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-117.125314
Energy at 298.15K	-117.129561
HF Energy	-117.125314
Nuclear repulsion energy	64.749806

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3155	11.85
2	A'	3277	3153	3.72
3	A'	3173	3052	0.37
4	A'	3166	3046	15.06
5	A'	3164	3044	6.22
6	A'	1511	1453	0.12
7	A'	1500	1443	2.37
8	A'	1399	1346	7.16
9	A'	1269	1220	1.45
10	A'	1217	1171	0.07
11	A'	1039	1000	0.06
12	A'	923	887	0.13
13	A'	422	406	0.03
14	A"	1008	970	17.09
15	A"	800	770	62.17
16	A"	778	748	0.00
17	A"	553	532	0.00
18	A"	531	510	13.10

Unscaled Zero Point Vibrational Energy (zpe) 14504.9 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 13952.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/cc-pVDZ

A	B	C
1.81379	0.34414	0.28926

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.444
H2	0.000	1.540
C3	-1.228	-0.197
C4	1.228	-0.197
H5	-2.163	0.366
H6	2.163	0.366
H7	-1.291	-1.288
H8	1.291	-1.288

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0962	1.3850	1.3851	2.1644	2.1642	2.1603	2.1604
H2	1.0962		2.1272	2.1268	2.4615	2.4608	3.1090	3.1089
C3	1.3850	2.1272		2.4561	1.0910	3.4372	1.0933	2.7456
C4	1.3851	2.1268	2.4561		3.4374	1.0908	2.7455	1.0933
H5	2.1644	2.4615	1.0910	3.4374		4.3258	1.8695	3.8298
H6	2.1642	2.4608	3.4372	1.0908	4.3258		3.8294	1.8694
H7	2.1603	3.1090	1.0933	2.7455	1.8695	3.8294		2.5824
H8	2.1604	3.1089	2.7456	1.0933	3.8298	1.8694	2.5824

picture of Allyl radical state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	121.435	C1	C3	H7	120.852
C1	C4	H6	121.426	C1	C4	H8	120.858
H2	C1	C3	117.561	H2	C1	C4	117.528
C3	C1	C4	124.911	H5	C3	H7	117.713
H6	C4	H8	117.716

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.124
2	H	0.014
3	C	-0.034
4	C	-0.034
5	H	0.048
6	H	0.048
7	H	0.040
8	H	0.040

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.063	0.000	0.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-17.705	0.001	0.000
y	0.001	-17.567	0.000
z	0.000	0.000	-21.790

Traceless
	x	y	z
x	1.974	0.001	0.000
y	0.001	2.180	0.000
z	0.000	0.000	-4.155

Polar
3z²-r²	-8.309
x²-y²	-0.138
xy	0.001
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.713	-0.000	0.000
y	-0.000	4.829	0.000
z	0.000	0.000	2.234

<r²> (average value of r²) Å²

<r²>	50.272
(<r²>)^1/2	7.090

All results from a given calculation for C₃H₅ (Allyl radical)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	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

All results from a given calculation for C3H5 (Allyl radical)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₅ (Allyl radical)