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 B2PLYP/6-31G

	hartrees
Energy at 0K	-216.801350
Energy at 298.15K
HF Energy	-216.670121
Nuclear repulsion energy	115.031647

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 B2PLYP/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'	3295	3295	8.81	49.55	0.73	0.84
2	A'	3205	3205	6.48	136.24	0.11	0.20
3	A'	3182	3182	11.45	43.52	0.52	0.69
4	A'	3074	3074	35.38	151.30	0.12	0.21
5	A'	1732	1732	2.05	8.05	0.10	0.18
6	A'	1565	1565	0.95	23.78	0.62	0.76
7	A'	1499	1499	4.92	10.29	0.49	0.66
8	A'	1433	1433	10.47	12.08	0.62	0.77
9	A'	1359	1359	0.11	17.45	0.42	0.60
10	A'	1131	1131	11.06	2.62	0.74	0.85
11	A'	1001	1001	40.78	5.54	0.74	0.85
12	A'	918	918	8.26	6.02	0.15	0.26
13	A'	602	602	5.32	2.11	0.75	0.86
14	A'	276	276	4.63	1.05	0.56	0.72
15	A"	3122	3122	36.17	92.95	0.75	0.86
16	A"	1243	1243	0.12	13.86	0.75	0.86
17	A"	1078	1078	7.23	0.98	0.75	0.86
18	A"	1040	1040	21.18	0.05	0.75	0.86
19	A"	988	988	46.82	0.64	0.75	0.86
20	A"	581	581	11.21	13.76	0.75	0.86
21	A"	157	157	4.38	6.31	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16241.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16241.3 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 B2PLYP/6-31G

A	B	C
0.54861	0.19913	0.15026

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.965	-0.177	0.000
C2	0.000	0.972	0.000
C3	1.332	0.834	0.000
F4	-0.257	-1.438	0.000
H5	1.991	1.695	0.000
H6	1.793	-0.146	0.000
H7	-0.465	1.957	0.000
H8	-1.603	-0.169	0.890
H9	-1.603	-0.169	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5006	2.5102	1.4461	3.4993	2.7587	2.1916	1.0953	1.0953
C2	1.5006		1.3392	2.4234	2.1183	2.1133	1.0889	2.1598	2.1598
C3	2.5102	1.3392		2.7728	1.0841	1.0837	2.1185	3.2274	3.2274
F4	1.4461	2.4234	2.7728		3.8562	2.4231	3.4008	2.0531	2.0531
H5	3.4993	2.1183	1.0841	3.8562		1.8522	2.4696	4.1457	4.1457
H6	2.7587	2.1133	1.0837	2.4231	1.8522		3.0856	3.5113	3.5113
H7	2.1916	1.0889	2.1185	3.4008	2.4696	3.0856		2.5703	2.5703
H8	1.0953	2.1598	3.2274	2.0531	4.1457	3.5113	2.5703		1.7804
H9	1.0953	2.1598	3.2274	2.0531	4.1457	3.5113	2.5703	1.7804

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	124.141	C1	C2	H7	114.698
C2	C1	F4	110.639	C2	C1	H8	111.656
C2	C1	H9	111.656	C2	C3	H5	121.532
C2	C3	H6	121.075	C3	C2	H7	121.162
F4	C1	H8	106.967	F4	C1	H9	106.967
H5	C3	H6	117.393

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.034
2	C	-0.133
3	C	-0.278
4	F	-0.367
5	H	0.134
6	H	0.159
7	H	0.140
8	H	0.155
9	H	0.155

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

	x	y	z	Total
	-1.015	1.878	0.000	2.134
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.672	-0.335	0.009
y	-0.335	-25.949	-0.003
z	0.009	-0.003	-24.956

Traceless
	x	y	z
x	4.780	-0.335	0.009
y	-0.335	-3.135	-0.003
z	0.009	-0.003	-1.645

Polar
3z²-r²	-3.290
x²-y²	5.276
xy	-0.335
xz	0.009
yz	-0.003

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

	x	y	z
x	6.297	0.106	-0.002
y	0.106	4.445	0.000
z	-0.002	0.000	2.582

<r²> (average value of r²) Å²

<r²>	81.276
(<r²>)^1/2	9.015

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-216.800530
Energy at 298.15K
HF Energy	-216.669244
Nuclear repulsion energy	112.543623

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 B2PLYP/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	3274	3274	18.39	61.46	0.57	0.72
2	A	3207	3207	7.57	97.31	0.26	0.41
3	A	3180	3180	10.19	67.80	0.12	0.21
4	A	3146	3146	28.03	69.17	0.75	0.85
5	A	3087	3087	33.85	115.33	0.11	0.19
6	A	1725	1725	0.41	10.42	0.12	0.21
7	A	1568	1568	1.53	11.96	0.68	0.81
8	A	1514	1514	11.06	13.38	0.51	0.68
9	A	1418	1418	16.04	6.77	0.75	0.86
10	A	1360	1360	0.12	15.34	0.46	0.63
11	A	1267	1267	3.48	17.53	0.73	0.84
12	A	1201	1201	0.90	4.77	0.69	0.82
13	A	1057	1057	19.04	1.01	0.68	0.81
14	A	1014	1014	5.34	0.82	0.33	0.49
15	A	1004	1004	51.05	6.10	0.63	0.77
16	A	992	992	67.80	0.40	0.23	0.38
17	A	942	942	22.07	7.57	0.24	0.38
18	A	660	660	7.45	8.36	0.67	0.81
19	A	441	441	2.30	4.79	0.47	0.64
20	A	321	321	9.06	5.37	0.75	0.86
21	A	105	105	1.64	7.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16240.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16240.9 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 B2PLYP/6-31G

A	B	C
0.91433	0.13793	0.13303

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.589	0.471	0.301
C2	0.650	-0.366	0.261
C3	1.825	0.068	-0.220
F4	-1.684	-0.252	-0.329
H5	2.714	-0.553	-0.204
H6	1.939	1.062	-0.644
H7	0.554	-1.367	0.674
H8	-0.914	0.678	1.325
H9	-0.462	1.412	-0.240

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4956	2.5022	1.4551	3.4949	2.7622	2.1961	1.0942	1.0931
C2	1.4956		1.3416	2.4097	2.1242	2.1255	1.0872	2.1602	2.1565
C3	2.5022	1.3416		3.5251	1.0845	1.0870	2.1149	3.2030	2.6534
F4	1.4551	2.4097	3.5251		4.4099	3.8660	2.6933	2.0473	2.0666
H5	3.4949	2.1242	1.0845	4.4099		1.8450	2.4699	4.1250	3.7355
H6	2.7622	2.1255	1.0870	3.8660	1.8450		3.0909	3.4871	2.4595
H7	2.1961	1.0872	2.1149	2.6933	2.4699	3.0909		2.5998	3.0972
H8	1.0942	2.1602	3.2030	2.0473	4.1250	3.4871	2.5998		1.7867
H9	1.0931	2.1565	2.6534	2.0666	3.7355	2.4595	3.0972	1.7867

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	123.663	C1	C2	H7	115.583
C2	C1	F4	109.493	C2	C1	H8	112.125
C2	C1	H9	111.882	C2	C3	H5	121.865
C2	C3	H6	121.786	C3	C2	H7	120.740
F4	C1	H8	105.983	F4	C1	H9	107.541
H5	C3	H6	116.350

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.015
2	C	-0.087
3	C	-0.292
4	F	-0.372
5	H	0.145
6	H	0.137
7	H	0.155
8	H	0.151
9	H	0.147

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

	x	y	z	Total
	1.918	0.989	1.002	2.379
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.343	-1.422	-1.969
y	-1.422	-22.392	-0.936
z	-1.969	-0.936	-24.476

Traceless
	x	y	z
x	-2.909	-1.422	-1.969
y	-1.422	3.017	-0.936
z	-1.969	-0.936	-0.108

Polar
3z²-r²	-0.217
x²-y²	-3.951
xy	-1.422
xz	-1.969
yz	-0.936

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

	x	y	z
x	6.173	0.228	-0.873
y	0.228	4.185	-0.605
z	-0.873	-0.605	3.098

<r²> (average value of r²) Å²

<r²>	91.263
(<r²>)^1/2	9.553

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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