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 HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-216.000051
Energy at 298.15K
HF Energy	-216.000051
Nuclear repulsion energy	117.511047

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 HF/6-311+G(3df,2p)

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'	3378	3069	6.91	48.63	0.73	0.85
2	A'	3300	2999	5.86	148.88	0.13	0.23
3	A'	3282	2982	13.43	29.43	0.72	0.84
4	A'	3176	2886	42.35	153.33	0.10	0.18
5	A'	1849	1680	5.76	59.68	0.07	0.12
6	A'	1629	1480	2.12	9.22	0.59	0.74
7	A'	1569	1426	12.77	7.72	0.41	0.58
8	A'	1550	1408	13.35	2.77	0.33	0.49
9	A'	1421	1291	0.52	28.02	0.21	0.35
10	A'	1238	1125	76.60	1.53	0.72	0.84
11	A'	1101	1000	41.41	5.42	0.62	0.77
12	A'	961	874	1.68	9.70	0.04	0.08
13	A'	658	598	10.40	1.81	0.66	0.80
14	A'	284	258	2.45	1.45	0.51	0.67
15	A"	3209	2916	30.46	75.20	0.75	0.86
16	A"	1386	1259	0.25	3.41	0.75	0.86
17	A"	1160	1054	14.20	2.85	0.75	0.86
18	A"	1108	1006	8.30	0.13	0.75	0.86
19	A"	1085	986	58.49	5.04	0.75	0.86
20	A"	616	559	11.60	1.50	0.75	0.86
21	A"	188	171	3.75	1.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17073.3 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 15512.8 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 HF/6-311+G(3df,2p)

A	B	C
0.59960	0.20059	0.15459

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.933	-0.226	0.000
C2	0.000	0.941	0.000
C3	1.311	0.867	0.000
F4	-0.264	-1.407	0.000
H5	1.914	1.756	0.000
H6	1.822	-0.076	0.000
H7	-0.491	1.900	0.000
H8	-1.568	-0.205	0.878
H9	-1.568	-0.205	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4949	2.4968	1.3578	3.4689	2.7596	2.1721	1.0841	1.0841
C2	1.4949		1.3133	2.3636	2.0796	2.0869	1.0773	2.1320	2.1320
C3	2.4968	1.3133		2.7668	1.0733	1.0727	2.0772	3.1958	3.1958
F4	1.3578	2.3636	2.7668		3.8400	2.4746	3.3155	1.9798	1.9798
H5	3.4689	2.0796	1.0733	3.8400		1.8339	2.4089	4.0914	4.0914
H6	2.7596	2.0869	1.0727	2.4746	1.8339		3.0424	3.5048	3.5048
H7	2.1721	1.0773	2.0772	3.3155	2.4089	3.0424		2.5227	2.5227
H8	1.0841	2.1320	3.1958	1.9798	4.0914	3.5048	2.5227		1.7568
H9	1.0841	2.1320	3.1958	1.9798	4.0914	3.5048	2.5227	1.7568

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	125.403	C1	C2	H7	114.248
C2	C1	F4	111.813	C2	C1	H8	110.510
C2	C1	H9	110.510	C2	C3	H5	120.906
C2	C3	H6	121.676	C3	C2	H7	120.349
F4	C1	H8	107.818	F4	C1	H9	107.818
H5	C3	H6	117.418

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.389
2	C	-0.168
3	C	-0.270
4	F	-0.575
5	H	0.133
6	H	0.134
7	H	0.109
8	H	0.124
9	H	0.124

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

	x	y	z	Total
	-0.950	1.588	0.000	1.851
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.989	-0.243	0.000
y	-0.243	-25.808	0.000
z	0.000	0.000	-25.501

Traceless
	x	y	z
x	4.665	-0.243	0.000
y	-0.243	-2.563	0.000
z	0.000	0.000	-2.102

Polar
3z²-r²	-4.205
x²-y²	4.819
xy	-0.243
xz	0.000
yz	0.000

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

	x	y	z
x	7.133	0.287	0.000
y	0.287	5.133	0.000
z	0.000	0.000	4.502

<r²> (average value of r²) Å²

<r²>	79.656
(<r²>)^1/2	8.925

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-215.999923
Energy at 298.15K
HF Energy	-215.999923
Nuclear repulsion energy	115.347744

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 HF/6-311+G(3df,2p)

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	3361	3054	13.97	56.15	0.60	0.75
2	A	3300	2998	6.22	109.91	0.25	0.40
3	A	3278	2978	13.24	58.53	0.14	0.24
4	A	3239	2943	22.97	55.85	0.69	0.81
5	A	3190	2899	37.81	116.85	0.09	0.17
6	A	1847	1678	0.66	60.64	0.08	0.14
7	A	1636	1486	2.96	2.86	0.74	0.85
8	A	1585	1440	28.61	7.74	0.55	0.71
9	A	1517	1379	16.52	6.61	0.13	0.23
10	A	1419	1290	0.15	22.42	0.24	0.38
11	A	1384	1258	5.36	7.74	0.61	0.75
12	A	1276	1159	3.91	1.68	0.66	0.80
13	A	1159	1053	168.84	5.33	0.68	0.81
14	A	1133	1029	5.78	3.32	0.73	0.85
15	A	1090	991	65.31	3.49	0.75	0.86
16	A	1063	966	9.05	2.52	0.08	0.15
17	A	996	905	4.28	5.06	0.07	0.13
18	A	711	646	8.25	2.10	0.27	0.43
19	A	468	425	2.35	3.62	0.30	0.46
20	A	364	330	8.42	1.04	0.73	0.85
21	A	126	114	1.27	2.93	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17071.3 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 15510.9 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 HF/6-311+G(3df,2p)

A	B	C
0.96056	0.14448	0.13966

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.614	0.428	0.308
C2	0.644	-0.376	0.238
C3	1.788	0.094	-0.207
F4	-1.625	-0.227	-0.336
H5	2.678	-0.507	-0.213
H6	1.881	1.098	-0.579
H7	0.573	-1.388	0.598
H8	-0.930	0.565	1.335
H9	-0.491	1.396	-0.157

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4945	2.4794	1.3656	3.4614	2.7315	2.1884	1.0832	1.0813
C2	1.4945		1.3144	2.3455	2.0871	2.0905	1.0764	2.1370	2.1407
C3	2.4794	1.3144		3.4307	1.0735	1.0753	2.0783	3.1605	2.6250
F4	1.3656	2.3455	3.4307		4.3137	3.7555	2.6557	1.9755	1.9878
H5	3.4614	2.0871	1.0735	4.3137		1.8295	2.4212	4.0696	3.6964
H6	2.7315	2.0905	1.0753	3.7555	1.8295		3.0457	3.4424	2.4269
H7	2.1884	1.0764	2.0783	2.6557	2.4212	3.0457		2.5725	3.0742
H8	1.0832	2.1370	3.1605	1.9755	4.0696	3.4424	2.5725		1.7632
H9	1.0813	2.1407	2.6250	1.9878	3.6964	2.4269	3.0742	1.7632

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	123.819	C1	C2	H7	115.738
C2	C1	F4	110.100	C2	C1	H8	110.996
C2	C1	H9	111.416	C2	C3	H5	121.540
C2	C3	H6	121.733	C3	C2	H7	120.434
F4	C1	H8	106.986	F4	C1	H9	108.096
H5	C3	H6	116.727

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.337
2	C	-0.057
3	C	-0.329
4	F	-0.554
5	H	0.135
6	H	0.120
7	H	0.111
8	H	0.124
9	H	0.114

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

	x	y	z	Total
	1.557	0.836	0.898	1.982
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.976	-1.254	-2.204
y	-1.254	-22.535	-1.153
z	-2.204	-1.153	-25.133

Traceless
	x	y	z
x	-2.142	-1.254	-2.204
y	-1.254	3.020	-1.153
z	-2.204	-1.153	-0.878

Polar
3z²-r²	-1.755
x²-y²	-3.441
xy	-1.254
xz	-2.204
yz	-1.153

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

	x	y	z
x	7.013	0.359	-0.627
y	0.359	5.059	-0.203
z	-0.627	-0.203	4.785

<r²> (average value of r²) Å²

<r²>	88.024
(<r²>)^1/2	9.382

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

using model chemistry: HF/6-311+G(3df,2p)

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: HF/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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