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 PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-216.903805
Energy at 298.15K
HF Energy	-216.903805
Nuclear repulsion energy	116.599987

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 PBE1PBE/cc-pVDZ

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'	3283	3156	3.20	59.28	0.71	0.83
2	A'	3187	3064	4.91	173.78	0.14	0.25
3	A'	3172	3050	6.39	25.25	0.66	0.80
4	A'	3032	2916	38.04	186.13	0.11	0.19
5	A'	1747	1680	4.60	22.78	0.16	0.27
6	A'	1467	1411	5.29	16.69	0.57	0.73
7	A'	1426	1371	12.25	14.12	0.59	0.74
8	A'	1400	1346	8.66	4.86	0.73	0.84
9	A'	1302	1251	0.13	17.89	0.36	0.53
10	A'	1154	1110	60.83	2.21	0.74	0.85
11	A'	1012	973	29.19	5.22	0.70	0.82
12	A'	932	896	1.23	3.53	0.13	0.23
13	A'	612	588	4.88	1.59	0.72	0.84
14	A'	269	258	2.20	1.15	0.52	0.69
15	A"	3074	2956	31.65	109.54	0.75	0.86
16	A"	1255	1207	0.07	8.33	0.75	0.86
17	A"	1035	995	12.85	1.22	0.75	0.86
18	A"	1020	980	6.06	0.01	0.75	0.86
19	A"	949	912	37.17	0.82	0.75	0.86
20	A"	561	539	9.90	9.07	0.75	0.86
21	A"	191	184	2.69	5.06	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16039.8 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 15422.3 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 PBE1PBE/cc-pVDZ

A	B	C
0.57586	0.20225	0.15406

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.940	-0.203	0.000
C2	0.000	0.953	0.000
C3	1.326	0.834	0.000
F4	-0.269	-1.407	0.000
H5	1.975	1.711	0.000
H6	1.794	-0.153	0.000
H7	-0.476	1.940	0.000
H8	-1.594	-0.171	0.891
H9	-1.594	-0.171	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4905	2.4919	1.3782	3.4876	2.7347	2.1932	1.1058	1.1058
C2	1.4905		1.3312	2.3755	2.1154	2.1077	1.0960	2.1446	2.1446
C3	2.4919	1.3312		2.7499	1.0916	1.0920	2.1150	3.2140	3.2140
F4	1.3782	2.3755	2.7499		3.8414	2.4140	3.3537	2.0196	2.0196
H5	3.4876	2.1154	1.0916	3.8414		1.8728	2.4622	4.1323	4.1323
H6	2.7347	2.1077	1.0920	2.4140	1.8728		3.0883	3.5036	3.5036
H7	2.1932	1.0960	2.1150	3.3537	2.4622	3.0883		2.5496	2.5496
H8	1.1058	2.1446	3.2140	2.0196	4.1323	3.5036	2.5496		1.7817
H9	1.1058	2.1446	3.2140	2.0196	4.1323	3.5036	2.5496	1.7817

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	123.941	C1	C2	H7	115.129
C2	C1	F4	111.741	C2	C1	H8	110.509
C2	C1	H9	110.509	C2	C3	H5	121.331
C2	C3	H6	120.557	C3	C2	H7	120.931
F4	C1	H8	108.296	F4	C1	H9	108.296
H5	C3	H6	118.112

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.249
2	C	-0.209
3	C	-0.017
4	F	-0.240
5	H	0.046
6	H	0.049
7	H	0.024
8	H	0.049
9	H	0.049

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

	x	y	z	Total
	-0.895	1.349	0.000	1.619
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.028	-0.352	0.000
y	-0.352	-24.865	0.000
z	0.000	0.000	-24.878

Traceless
	x	y	z
x	3.843	-0.352	0.000
y	-0.352	-1.912	0.000
z	0.000	0.000	-1.931

Polar
3z²-r²	-3.862
x²-y²	3.836
xy	-0.352
xz	0.000
yz	0.000

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

	x	y	z
x	6.856	0.269	0.000
y	0.269	4.736	0.000
z	0.000	0.000	3.105

<r²> (average value of r²) Å²

<r²>	79.710
(<r²>)^1/2	8.928

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-216.901836
Energy at 298.15K
HF Energy	-216.901836
Nuclear repulsion energy	114.076993

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 PBE1PBE/cc-pVDZ

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	3263	3137	8.12	67.96	0.62	0.76
2	A	3184	3061	5.15	130.50	0.23	0.38
3	A	3160	3039	7.33	67.02	0.12	0.21
4	A	3103	2984	27.33	76.31	0.71	0.83
5	A	3043	2926	35.65	139.89	0.11	0.19
6	A	1746	1679	0.60	21.67	0.17	0.28
7	A	1472	1416	2.15	8.30	0.66	0.80
8	A	1440	1385	24.25	10.11	0.66	0.79
9	A	1377	1324	14.18	5.10	0.53	0.69
10	A	1299	1249	0.18	13.63	0.46	0.63
11	A	1256	1207	3.80	11.89	0.72	0.84
12	A	1176	1131	2.43	1.65	0.68	0.81
13	A	1087	1045	112.50	4.46	0.63	0.78
14	A	1026	987	24.29	1.20	0.75	0.86
15	A	988	950	3.22	1.53	0.22	0.36
16	A	958	921	40.18	0.85	0.52	0.68
17	A	924	888	1.90	2.37	0.22	0.35
18	A	652	627	7.43	5.40	0.66	0.80
19	A	438	421	2.59	4.75	0.51	0.68
20	A	320	308	5.86	3.67	0.75	0.86
21	A	117	112	1.03	6.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16014.1 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 15397.6 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 PBE1PBE/cc-pVDZ

A	B	C
0.95930	0.14140	0.13611

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.606	0.437	0.295
C2	0.640	-0.378	0.229
C3	1.812	0.086	-0.201
F4	-1.654	-0.229	-0.323
H5	2.711	-0.535	-0.196
H6	1.918	1.112	-0.570
H7	0.549	-1.410	0.587
H8	-0.901	0.610	1.345
H9	-0.469	1.414	-0.196

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4903	2.4934	1.3862	3.4909	2.7524	2.1977	1.1049	1.1028
C2	1.4903		1.3323	2.3638	2.1197	2.1192	1.0959	2.1446	2.1502
C3	2.4934	1.3323		3.4822	1.0923	1.0945	2.1108	3.1671	2.6392
F4	1.3862	2.3638	3.4822		4.3770	3.8230	2.6603	2.0132	2.0299
H5	3.4909	2.1197	1.0923	4.3770		1.8649	2.4599	4.0907	3.7292
H6	2.7524	2.1192	1.0945	3.8230	1.8649		3.0936	3.4452	2.4348
H7	2.1977	1.0959	2.1108	2.6603	2.4599	3.0936		2.6000	3.1027
H8	1.1049	2.1446	3.1671	2.0132	4.0907	3.4452	2.6000		1.7917
H9	1.1028	2.1502	2.6392	2.0299	3.7292	2.4348	3.1027	1.7917

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	124.010	C1	C2	H7	115.531
C2	C1	F4	110.471	C2	C1	H8	110.576
C2	C1	H9	111.146	C2	C3	H5	121.598
C2	C3	H6	121.371	C3	C2	H7	120.443
F4	C1	H8	107.293	F4	C1	H9	108.743
H5	C3	H6	117.029

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.241
2	C	-0.166
3	C	-0.026
4	F	-0.255
5	H	0.053
6	H	0.042
7	H	0.031
8	H	0.047
9	H	0.033

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

	x	y	z	Total
	1.361	0.703	0.778	1.718
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.292	-0.993	-1.616
y	-0.993	-22.244	-0.853
z	-1.616	-0.853	-24.491

Traceless
	x	y	z
x	-1.925	-0.993	-1.616
y	-0.993	2.648	-0.853
z	-1.616	-0.853	-0.723

Polar
3z²-r²	-1.447
x²-y²	-3.048
xy	-0.993
xz	-1.616
yz	-0.853

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

	x	y	z
x	6.557	0.183	-0.857
y	0.183	4.661	-0.525
z	-0.857	-0.525	3.494

<r²> (average value of r²) Å²

<r²>	89.308
(<r²>)^1/2	9.450

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

using model chemistry: PBE1PBE/cc-pVDZ

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: PBE1PBE/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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