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 HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-216.913359
Energy at 298.15K
HF Energy	-216.913359
Nuclear repulsion energy	116.794492

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/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'	3287	3136	5.52	52.90	0.72	0.84
2	A'	3196	3050	4.52	148.69	0.12	0.22
3	A'	3180	3034	9.65	31.66	0.68	0.81
4	A'	3033	2894	41.99	163.50	0.11	0.20
5	A'	1755	1674	3.78	17.62	0.15	0.26
6	A'	1511	1442	3.49	18.30	0.61	0.76
7	A'	1450	1384	10.15	16.32	0.51	0.68
8	A'	1426	1361	12.13	8.12	0.74	0.85
9	A'	1318	1258	0.31	18.14	0.39	0.56
10	A'	1162	1109	54.42	2.19	0.75	0.86
11	A'	1023	977	28.04	5.15	0.74	0.85
12	A'	930	888	0.90	4.02	0.16	0.27
13	A'	613	585	4.48	1.50	0.72	0.84
14	A'	269	256	2.33	0.94	0.53	0.69
15	A"	3071	2931	39.17	100.38	0.75	0.86
16	A"	1268	1210	0.01	11.04	0.75	0.86
17	A"	1052	1004	10.69	0.66	0.75	0.86
18	A"	1031	984	10.26	0.00	0.75	0.86
19	A"	954	910	41.75	0.42	0.75	0.86
20	A"	564	539	9.03	11.66	0.75	0.86
21	A"	184	176	2.84	5.63	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16137.5 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 15400.0 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/6-31G**

A	B	C
0.57668	0.20300	0.15450

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-0.203	0.000
C2	0.000	0.954	0.000
C3	1.323	0.832	0.000
F4	-0.266	-1.405	0.000
H5	1.971	1.702	0.000
H6	1.789	-0.147	0.000
H7	-0.473	1.935	0.000
H8	-1.592	-0.171	0.886
H9	-1.592	-0.171	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4917	2.4899	1.3787	3.4806	2.7307	2.1893	1.0995	1.0995
C2	1.4917		1.3283	2.3737	2.1084	2.1003	1.0895	2.1414	2.1414
C3	2.4899	1.3283		2.7439	1.0848	1.0849	2.1073	3.2077	3.2077
F4	1.3787	2.3737	2.7439		3.8285	2.4086	3.3467	2.0165	2.0165
H5	3.4806	2.1084	1.0848	3.8285		1.8586	2.4551	4.1221	4.1221
H6	2.7307	2.1003	1.0849	2.4086	1.8586		3.0743	3.4949	3.4949
H7	2.1893	1.0895	2.1073	3.3467	2.4551	3.0743		2.5446	2.5446
H8	1.0995	2.1414	3.2077	2.0165	4.1221	3.4949	2.5446		1.7715
H9	1.0995	2.1414	3.2077	2.0165	4.1221	3.4949	2.5446	1.7715

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	123.897	C1	C2	H7	115.137
C2	C1	F4	111.506	C2	C1	H8	110.547
C2	C1	H9	110.547	C2	C3	H5	121.460
C2	C3	H6	120.667	C3	C2	H7	120.967
F4	C1	H8	108.386	F4	C1	H9	108.386
H5	C3	H6	117.873

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.076
2	C	-0.134
3	C	-0.277
4	F	-0.314
5	H	0.128
6	H	0.143
7	H	0.125
8	H	0.127
9	H	0.127

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

	x	y	z	Total
	-0.843	1.348	0.000	1.590
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.793	-0.355	0.000
y	-0.355	-24.508	0.000
z	0.000	0.000	-24.693

Traceless
	x	y	z
x	3.808	-0.355	0.000
y	-0.355	-1.765	0.000
z	0.000	0.000	-2.042

Polar
3z²-r²	-4.085
x²-y²	3.715
xy	-0.355
xz	0.000
yz	0.000

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

	x	y	z
x	6.626	0.262	0.000
y	0.262	4.601	0.000
z	0.000	0.000	2.939

<r²> (average value of r²) Å²

<r²>	79.325
(<r²>)^1/2	8.906

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-216.911819
Energy at 298.15K
HF Energy	-216.911819
Nuclear repulsion energy	114.282376

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/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	3267	3117	11.59	62.49	0.60	0.75
2	A	3193	3047	6.06	115.28	0.24	0.39
3	A	3172	3027	8.98	58.32	0.11	0.20
4	A	3100	2958	33.22	66.55	0.71	0.83
5	A	3043	2904	40.08	124.08	0.12	0.21
6	A	1753	1673	0.47	17.34	0.15	0.26
7	A	1515	1446	0.97	10.35	0.67	0.80
8	A	1471	1404	22.43	11.57	0.55	0.71
9	A	1404	1340	17.24	6.03	0.65	0.79
10	A	1317	1257	0.10	14.39	0.47	0.64
11	A	1272	1214	3.50	14.51	0.73	0.84
12	A	1189	1135	1.84	1.93	0.70	0.82
13	A	1100	1050	106.96	5.54	0.53	0.70
14	A	1040	993	23.06	0.94	0.72	0.83
15	A	999	953	2.11	1.33	0.20	0.33
16	A	965	921	45.02	0.48	0.42	0.60
17	A	934	891	2.51	2.43	0.21	0.34
18	A	654	624	6.92	6.94	0.69	0.82
19	A	441	421	2.41	4.72	0.52	0.69
20	A	322	307	5.95	3.95	0.75	0.86
21	A	116	111	0.97	6.53	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16133.2 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 15395.9 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/6-31G**

A	B	C
0.96649	0.14175	0.13627

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.441	0.289
C2	0.639	-0.378	0.228
C3	1.810	0.084	-0.200
F4	-1.654	-0.232	-0.317
H5	2.705	-0.531	-0.191
H6	1.919	1.100	-0.571
H7	0.546	-1.400	0.591
H8	-0.893	0.631	1.332
H9	-0.465	1.407	-0.211

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4908	2.4901	1.3857	3.4830	2.7468	2.1925	1.0988	1.0967
C2	1.4908		1.3294	2.3617	2.1132	2.1120	1.0889	2.1413	2.1440
C3	2.4901	1.3294		3.4804	1.0854	1.0876	2.1035	3.1552	2.6319
F4	1.3857	2.3617	3.4804		4.3706	3.8214	2.6515	2.0111	2.0274
H5	3.4830	2.1132	1.0854	4.3706		1.8500	2.4549	4.0765	3.7151
H6	2.7468	2.1120	1.0876	3.8214	1.8500		3.0800	3.4279	2.4301
H7	2.1925	1.0889	2.1035	2.6515	2.4549	3.0800		2.5978	3.0896
H8	1.0988	2.1413	3.1552	2.0111	4.0765	3.4279	2.5978		1.7797
H9	1.0967	2.1440	2.6319	2.0274	3.7151	2.4301	3.0896	1.7797

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	123.899	C1	C2	H7	115.522
C2	C1	F4	110.315	C2	C1	H8	110.645
C2	C1	H9	110.994	C2	C3	H5	121.794
C2	C3	H6	121.488	C3	C2	H7	120.556
F4	C1	H8	107.522	F4	C1	H9	108.957
H5	C3	H6	116.717

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.065
2	C	-0.099
3	C	-0.285
4	F	-0.321
5	H	0.136
6	H	0.128
7	H	0.136
8	H	0.124
9	H	0.118

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

	x	y	z	Total
	1.372	0.687	0.764	1.714
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.949	-0.981	-1.538
y	-0.981	-21.987	-0.866
z	-1.538	-0.866	-24.284

Traceless
	x	y	z
x	-1.814	-0.981	-1.538
y	-0.981	2.629	-0.866
z	-1.538	-0.866	-0.816

Polar
3z²-r²	-1.632
x²-y²	-2.962
xy	-0.981
xz	-1.538
yz	-0.866

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

	x	y	z
x	6.366	0.174	-0.863
y	0.174	4.500	-0.546
z	-0.863	-0.546	3.322

<r²> (average value of r²) Å²

<r²>	88.936
(<r²>)^1/2	9.431

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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