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 BLYP/STO-3G

	hartrees
Energy at 0K	-214.137481
Energy at 298.15K
HF Energy	-214.137481
Nuclear repulsion energy	113.263954

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 BLYP/STO-3G

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'	3436	3179	0.11	33.16	0.68	0.81
2	A'	3329	3080	1.41	60.44	0.28	0.43
3	A'	3284	3039	8.86	28.11	0.15	0.26
4	A'	3055	2827	21.52	70.80	0.11	0.20
5	A'	1774	1641	1.91	5.83	0.13	0.23
6	A'	1602	1483	1.15	19.46	0.70	0.83
7	A'	1500	1388	1.16	10.91	0.54	0.70
8	A'	1438	1331	22.88	12.33	0.57	0.73
9	A'	1350	1249	1.85	16.46	0.56	0.72
10	A'	1171	1084	11.28	2.15	0.75	0.86
11	A'	1043	965	7.14	5.13	0.74	0.85
12	A'	885	818	2.28	4.41	0.22	0.36
13	A'	583	540	0.37	1.77	0.75	0.86
14	A'	215	199	0.33	0.93	0.50	0.67
15	A"	3129	2895	20.36	54.96	0.75	0.86
16	A"	1268	1173	0.71	9.22	0.75	0.86
17	A"	1060	981	7.04	0.03	0.75	0.86
18	A"	1045	966	2.88	0.45	0.75	0.86
19	A"	945	874	18.05	0.04	0.75	0.86
20	A"	548	507	5.56	5.83	0.75	0.86
21	A"	133	123	0.55	2.76	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16396.0 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 15169.6 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 BLYP/STO-3G

A	B	C
0.54752	0.18869	0.14430

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.992	0.000
C2	-0.973	0.238	0.000
C3	-0.539	1.513	0.000
F4	1.363	-0.599	0.000
H5	-1.228	2.375	0.000
H6	0.544	1.737	0.000
H7	-2.054	-0.011	0.000
H8	-0.229	-1.631	0.906
H9	-0.229	-1.631	-0.906

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5686	2.5622	1.4190	3.5840	2.7823	2.2760	1.1323	1.1323
C2	1.5686		1.3468	2.4821	2.1521	2.1324	1.1085	2.2064	2.2064
C3	2.5622	1.3468		2.8421	1.1037	1.1055	2.1484	3.2865	3.2865
F4	1.4190	2.4821	2.8421		3.9445	2.4750	3.4672	2.1033	2.1033
H5	3.5840	2.1521	1.1037	3.9445		1.8832	2.5246	4.2270	4.2270
H6	2.7823	2.1324	1.1055	2.4750	1.8832		3.1303	3.5721	3.5721
H7	2.2760	1.1085	2.1484	3.4672	2.5246	3.1303		2.6027	2.6027
H8	1.1323	2.2064	3.2865	2.1033	4.2270	3.5721	2.6027		1.8122
H9	1.1323	2.2064	3.2865	2.1033	4.2270	3.5721	2.6027	1.8122

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	122.829	C1	C2	H7	115.383
C2	C1	F4	112.262	C2	C1	H8	108.474
C2	C1	H9	108.474	C2	C3	H5	122.546
C2	C3	H6	120.495	C3	C2	H7	121.789
F4	C1	H8	110.557	F4	C1	H9	110.557
H5	C3	H6	116.959

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.039
2	C	-0.084
3	C	-0.161
4	F	-0.081
5	H	0.075
6	H	0.077
7	H	0.074
8	H	0.069
9	H	0.069

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

	x	y	z	Total
	-0.705	-0.381	0.000	0.802
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.997	0.601	0.000
y	0.601	-20.621	0.000
z	0.000	0.000	-22.617

Traceless
	x	y	z
x	-0.378	0.601	0.000
y	0.601	1.686	0.000
z	0.000	0.000	-1.308

Polar
3z²-r²	-2.616
x²-y²	-1.376
xy	0.601
xz	0.000
yz	0.000

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

	x	y	z
x	2.864	0.150	0.000
y	0.150	4.066	0.000
z	0.000	0.000	1.282

<r²> (average value of r²) Å²

<r²>	82.689
(<r²>)^1/2	9.093

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-214.137127
Energy at 298.15K
HF Energy	-214.137127
Nuclear repulsion energy	110.981959

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 BLYP/STO-3G

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	3430	3174	0.54	36.54	0.70	0.82
2	A	3333	3083	1.99	52.65	0.28	0.43
3	A	3283	3038	7.78	34.10	0.14	0.25
4	A	3166	2929	17.93	36.10	0.75	0.86
5	A	3071	2842	23.21	53.18	0.16	0.28
6	A	1765	1633	0.12	8.04	0.15	0.26
7	A	1598	1478	0.29	13.88	0.75	0.86
8	A	1528	1413	3.25	13.45	0.43	0.60
9	A	1432	1325	19.85	7.60	0.69	0.82
10	A	1360	1259	3.29	14.94	0.55	0.71
11	A	1282	1186	3.17	15.58	0.74	0.85
12	A	1175	1087	0.59	2.85	0.65	0.79
13	A	1119	1035	19.61	4.11	0.44	0.61
14	A	1060	980	11.32	0.51	0.67	0.80
15	A	976	903	0.27	0.32	0.66	0.80
16	A	953	881	16.86	0.09	0.59	0.74
17	A	924	855	6.94	2.60	0.20	0.33
18	A	652	603	4.49	4.17	0.53	0.69
19	A	403	373	0.30	1.89	0.49	0.65
20	A	316	293	2.49	3.59	0.74	0.85
21	A	88	81	0.15	3.31	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16456.8 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 15225.9 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 BLYP/STO-3G

A	B	C
0.83541	0.13420	0.13190

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.651	0.411	0.369
C2	0.693	-0.385	0.288
C3	1.827	0.109	-0.252
F4	-1.674	-0.220	-0.401
H5	2.758	-0.483	-0.304
H6	1.879	1.135	-0.658
H7	0.662	-1.419	0.686
H8	-0.974	0.476	1.451
H9	-0.474	1.464	0.006

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5638	2.5718	1.4279	3.5879	2.8246	2.2742	1.1313	1.1281
C2	1.5638		1.3492	2.4709	2.1505	2.1477	1.1085	2.2084	2.2047
C3	2.5718	1.3492		3.5194	1.1049	1.1054	2.1378	3.2989	2.6827
F4	1.4279	2.4709	3.5194		4.4413	3.8111	2.8422	2.0989	2.1071
H5	3.5879	2.1505	1.1049	4.4413		1.8760	2.4999	4.2350	3.7862
H6	2.8246	2.1477	1.1054	3.8111	1.8760		3.1325	3.6091	2.4666
H7	2.2742	1.1085	2.1378	2.8422	2.4999	3.1325		2.6187	3.1727
H8	1.1313	2.2084	3.2989	2.0989	4.2350	3.6091	2.6187		1.8210
H9	1.1281	2.2047	2.6827	2.1071	3.7862	2.4666	3.1727	1.8210

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	123.817	C1	C2	H7	115.597
C2	C1	F4	111.284	C2	C1	H8	108.994
C2	C1	H9	108.899	C2	C3	H5	122.082
C2	C3	H6	121.768	C3	C2	H7	120.569
F4	C1	H8	109.660	F4	C1	H9	110.504
H5	C3	H6	116.147

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.043
2	C	-0.082
3	C	-0.154
4	F	-0.081
5	H	0.077
6	H	0.074
7	H	0.074
8	H	0.068
9	H	0.067

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

	x	y	z	Total
	0.510	0.325	0.432	0.743
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.479	-0.484	-0.995
y	-0.484	-20.991	-0.567
z	-0.995	-0.567	-22.314

Traceless
	x	y	z
x	-0.827	-0.484	-0.995
y	-0.484	1.405	-0.567
z	-0.995	-0.567	-0.579

Polar
3z²-r²	-1.158
x²-y²	-1.488
xy	-0.484
xz	-0.995
yz	-0.567

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

	x	y	z
x	4.081	0.208	-0.617
y	0.208	2.483	-0.402
z	-0.617	-0.402	1.790

<r²> (average value of r²) Å²

<r²>	91.674
(<r²>)^1/2	9.575

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

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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