CCCBDB calculation results Page

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

Conformer 1 (CS cis)

Jump to S1C2

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-216.867630
Energy at 298.15K
HF Energy	-216.867630
Nuclear repulsion energy	115.792701

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 PBEPBE/6-31G*

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'	3197	3151	7.63	54.16	0.72	0.84
2	A'	3113	3068	4.03	131.55	0.12	0.21
3	A'	3090	3046	13.80	53.83	0.45	0.62
4	A'	2934	2892	47.17	169.95	0.11	0.20
5	A'	1689	1665	4.48	14.95	0.14	0.25
6	A'	1478	1457	3.44	21.09	0.58	0.74
7	A'	1413	1393	5.66	16.00	0.48	0.65
8	A'	1385	1365	16.60	15.58	0.67	0.80
9	A'	1283	1265	0.23	17.24	0.40	0.58
10	A'	1113	1097	45.69	2.05	0.74	0.85
11	A'	991	977	31.44	5.40	0.74	0.85
12	A'	900	887	0.89	3.24	0.16	0.27
13	A'	592	584	3.46	1.59	0.72	0.84
14	A'	262	258	1.97	0.94	0.51	0.68
15	A"	2963	2921	44.27	108.66	0.75	0.86
16	A"	1223	1205	0.02	12.45	0.75	0.86
17	A"	1017	1003	5.24	0.36	0.75	0.86
18	A"	993	979	15.29	0.02	0.75	0.86
19	A"	897	884	37.37	0.21	0.75	0.86
20	A"	540	533	8.83	12.08	0.75	0.86
21	A"	178	175	2.42	5.80	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15625.2 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 15401.8 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 PBEPBE/6-31G*

A	B	C
0.56764	0.19924	0.15174

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.947	-0.204	0.000
C2	0.000	0.960	0.000
C3	1.335	0.842	0.000
F4	-0.270	-1.419	0.000
H5	1.987	1.720	0.000
H6	1.809	-0.144	0.000
H7	-0.480	1.948	0.000
H8	-1.606	-0.168	0.893
H9	-1.606	-0.168	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5003	2.5097	1.3918	3.5079	2.7571	2.2016	1.1101	1.1101
C2	1.5003		1.3399	2.3947	2.1268	2.1194	1.0986	2.1560	2.1560
C3	2.5097	1.3399		2.7725	1.0936	1.0936	2.1256	3.2345	3.2345
F4	1.3918	2.3947	2.7725		3.8659	2.4395	3.3740	2.0362	2.0362
H5	3.5079	2.1268	1.0936	3.8659		1.8717	2.4774	4.1551	4.1551
H6	2.7571	2.1194	1.0936	2.4395	1.8717		3.1012	3.5298	3.5298
H7	2.2016	1.0986	2.1256	3.3740	2.4774	3.1012		2.5579	2.5579
H8	1.1101	2.1560	3.2345	2.0362	4.1551	3.5298	2.5579		1.7861
H9	1.1101	2.1560	3.2345	2.0362	4.1551	3.5298	2.5579	1.7861

picture of Allyl Fluoride state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.076	C1	C2	H7	114.930
C2	C1	F4	111.739	C2	C1	H8	110.482
C2	C1	H9	110.482	C2	C3	H5	121.522
C2	C3	H6	120.796	C3	C2	H7	120.994
F4	C1	H8	108.434	F4	C1	H9	108.434
H5	C3	H6	117.682

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.033
2	C	-0.119
3	C	-0.343
4	F	-0.273
5	H	0.152
6	H	0.165
7	H	0.143
8	H	0.154
9	H	0.154

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

	x	y	z	Total
	-0.814	1.252	0.000	1.494
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.017	-0.367	0.000
y	-0.367	-24.450	0.000
z	0.000	0.000	-24.770

Traceless
	x	y	z
x	3.593	-0.367	0.000
y	-0.367	-1.556	0.000
z	0.000	0.000	-2.037

Polar
3z²-r²	-4.073
x²-y²	3.433
xy	-0.367
xz	0.000
yz	0.000

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

	x	y	z
x	6.752	0.321	0.000
y	0.321	4.763	0.000
z	0.000	0.000	2.952

<r²> (average value of r²) Å²

<r²>	80.540
(<r²>)^1/2	8.974

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-216.866247
Energy at 298.15K
HF Energy	-216.866247
Nuclear repulsion energy	113.325367

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 PBEPBE/6-31G*

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	3175	3130	14.66	66.21	0.60	0.75
2	A	3101	3057	6.32	132.83	0.22	0.37
3	A	3089	3044	12.97	45.98	0.13	0.23
4	A	2998	2955	37.58	69.25	0.68	0.81
5	A	2946	2904	45.08	128.93	0.13	0.24
6	A	1687	1663	0.48	15.29	0.15	0.25
7	A	1482	1461	0.64	12.23	0.65	0.78
8	A	1434	1413	16.94	13.47	0.52	0.68
9	A	1366	1347	19.35	7.08	0.71	0.83
10	A	1284	1265	0.17	14.10	0.50	0.66
11	A	1230	1212	3.49	16.17	0.73	0.84
12	A	1156	1140	1.38	1.95	0.73	0.84
13	A	1037	1023	93.67	5.98	0.49	0.65
14	A	1000	986	31.49	0.97	0.69	0.82
15	A	968	954	2.85	0.97	0.19	0.32
16	A	914	901	36.78	0.88	0.23	0.37
17	A	907	894	4.28	1.95	0.24	0.39
18	A	632	623	6.32	6.93	0.69	0.82
19	A	425	419	2.26	4.78	0.53	0.69
20	A	310	305	5.73	4.50	0.75	0.86
21	A	115	113	0.74	6.40	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15627.7 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 15404.2 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 PBEPBE/6-31G*

A	B	C
0.94059	0.13961	0.13454

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.609	0.443	0.298
C2	0.644	-0.377	0.238
C3	1.822	0.083	-0.207
F4	-1.664	-0.234	-0.328
H5	2.725	-0.536	-0.200
H6	1.931	1.104	-0.591
H7	0.552	-1.405	0.614
H8	-0.909	0.626	1.350
H9	-0.466	1.423	-0.197

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4984	2.5086	1.4018	3.5098	2.7706	2.2050	1.1090	1.1068
C2	1.4984		1.3410	2.3804	2.1327	2.1306	1.0980	2.1572	2.1590
C3	2.5086	1.3410		3.5025	1.0945	1.0966	2.1215	3.1902	2.6515
F4	1.4018	2.3804	3.5025		4.4011	3.8449	2.6771	2.0312	2.0492
H5	3.5098	2.1327	1.0945	4.4011		1.8637	2.4778	4.1178	3.7440
H6	2.7706	2.1306	1.0966	3.8449	1.8637		3.1063	3.4728	2.4497
H7	2.2050	1.0980	2.1215	2.6771	2.4778	3.1063		2.6079	3.1128
H8	1.1090	2.1572	3.1902	2.0312	4.1178	3.4728	2.6079		1.7954
H9	1.1068	2.1590	2.6515	2.0492	3.7440	2.4497	3.1128	1.7954

picture of Allyl Fluoride state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.036	C1	C2	H7	115.399
C2	C1	F4	110.280	C2	C1	H8	110.765
C2	C1	H9	111.040	C2	C3	H5	121.919
C2	C3	H6	121.537	C3	C2	H7	120.548
F4	C1	H8	107.425	F4	C1	H9	108.982
H5	C3	H6	116.543

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.043
2	C	-0.088
3	C	-0.349
4	F	-0.283
5	H	0.160
6	H	0.153
7	H	0.154
8	H	0.150
9	H	0.145

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

	x	y	z	Total
	1.293	0.622	0.733	1.611
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.869	-0.925	-1.475
y	-0.925	-22.148	-0.857
z	-1.475	-0.857	-24.333

Traceless
	x	y	z
x	-1.628	-0.925	-1.475
y	-0.925	2.454	-0.857
z	-1.475	-0.857	-0.825

Polar
3z²-r²	-1.650
x²-y²	-2.721
xy	-0.925
xz	-1.475
yz	-0.857

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

	x	y	z
x	6.549	0.115	-0.884
y	0.115	4.587	-0.560
z	-0.884	-0.560	3.369

<r²> (average value of r²) Å²

<r²>	90.093
(<r²>)^1/2	9.492

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

using model chemistry: PBEPBE/6-31G*

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

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

using model chemistry: PBEPBE/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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