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 TPSSh/6-31G**

	hartrees
Energy at 0K	-217.142724
Energy at 298.15K
HF Energy	-217.142724
Nuclear repulsion energy	116.318276

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 TPSSh/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'	3264	3129	9.71	56.78	0.72	0.84
2	A'	3176	3045	6.33	152.09	0.12	0.21
3	A'	3157	3027	15.92	43.99	0.57	0.73
4	A'	3012	2888	49.60	171.75	0.11	0.20
5	A'	1730	1658	3.59	15.05	0.13	0.23
6	A'	1524	1461	1.60	20.71	0.59	0.74
7	A'	1459	1399	5.04	13.69	0.47	0.64
8	A'	1426	1367	17.82	11.67	0.69	0.82
9	A'	1322	1267	0.41	18.35	0.39	0.56
10	A'	1138	1091	46.74	2.03	0.74	0.85
11	A'	1015	973	33.28	5.46	0.74	0.85
12	A'	915	877	1.36	4.28	0.15	0.26
13	A'	602	577	4.64	1.58	0.73	0.84
14	A'	260	249	2.36	0.94	0.53	0.69
15	A"	3046	2920	48.75	108.14	0.75	0.86
16	A"	1260	1208	0.00	11.49	0.75	0.86
17	A"	1049	1006	10.99	0.48	0.75	0.86
18	A"	1031	988	12.58	0.01	0.75	0.86
19	A"	948	909	36.86	0.40	0.75	0.86
20	A"	557	534	8.33	11.96	0.75	0.86
21	A"	177	170	2.74	5.80	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16033.0 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 15370.8 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 TPSSh/6-31G**

A	B	C
0.57046	0.20158	0.15324

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.948	-0.202	0.000
C2	0.000	0.959	0.000
C3	1.327	0.835	0.000
F4	-0.264	-1.412	0.000
H5	1.977	1.704	0.000
H6	1.794	-0.144	0.000
H7	-0.472	1.941	0.000
H8	-1.597	-0.175	0.887
H9	-1.597	-0.175	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4986	2.5006	1.3901	3.4912	2.7426	2.1945	1.0993	1.0993
C2	1.4986		1.3329	2.3851	2.1127	2.1056	1.0895	2.1498	2.1498
C3	2.5006	1.3329		2.7532	1.0848	1.0847	2.1118	3.2182	3.2182
F4	1.3901	2.3851	2.7532		3.8378	2.4168	3.3588	2.0233	2.0233
H5	3.4912	2.1127	1.0848	3.8378		1.8571	2.4604	4.1337	4.1337
H6	2.7426	2.1056	1.0847	2.4168	1.8571		3.0789	3.5047	3.5047
H7	2.1945	1.0895	2.1118	3.3588	2.4604	3.0789		2.5547	2.5547
H8	1.0993	2.1498	3.2182	2.0233	4.1337	3.5047	2.5547		1.7746
H9	1.0993	2.1498	3.2182	2.0233	4.1337	3.5047	2.5547	1.7746

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	123.938	C1	C2	H7	115.062
C2	C1	F4	111.255	C2	C1	H8	110.750
C2	C1	H9	110.750	C2	C3	H5	121.472
C2	C3	H6	120.789	C3	C2	H7	121.001
F4	C1	H8	108.161	F4	C1	H9	108.161
H5	C3	H6	117.739

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.087
2	C	-0.127
3	C	-0.268
4	F	-0.314
5	H	0.123
6	H	0.138
7	H	0.118
8	H	0.121
9	H	0.121

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

	x	y	z	Total
	-0.833	1.349	0.000	1.586
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.680	0.273	0.000
y	0.273	4.685	0.000
z	0.000	0.000	2.955

<r²> (average value of r²) Å²

<r²>	79.821
(<r²>)^1/2	8.934

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at TPSSh/6-31G**

	hartrees
Energy at 0K	-217.141488
Energy at 298.15K
HF Energy	-217.141488
Nuclear repulsion energy	113.792734

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 TPSSh/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	3242	3108	18.24	68.39	0.59	0.75
2	A	3173	3042	8.39	123.73	0.24	0.39
3	A	3152	3022	14.05	62.83	0.12	0.21
4	A	3082	2954	39.50	71.55	0.70	0.82
5	A	3027	2902	47.42	130.46	0.13	0.23
6	A	1727	1656	0.37	15.34	0.14	0.24
7	A	1529	1465	0.53	10.83	0.65	0.79
8	A	1479	1418	14.12	13.58	0.52	0.68
9	A	1404	1346	22.07	6.01	0.66	0.80
10	A	1322	1268	0.20	14.72	0.46	0.63
11	A	1264	1212	3.30	15.87	0.72	0.84
12	A	1186	1137	1.85	2.03	0.71	0.83
13	A	1057	1014	90.44	5.41	0.51	0.67
14	A	1038	995	43.21	1.53	0.66	0.79
15	A	990	949	4.08	1.22	0.18	0.30
16	A	961	921	38.18	0.43	0.52	0.69
17	A	928	890	2.82	2.85	0.19	0.32
18	A	649	622	6.16	7.07	0.68	0.81
19	A	428	410	2.24	4.70	0.53	0.69
20	A	314	301	6.41	4.25	0.75	0.86
21	A	115	110	0.91	6.50	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16033.2 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 15371.1 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 TPSSh/6-31G**

A	B	C
0.94221	0.14082	0.13578

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.607	0.446	0.300
C2	0.644	-0.375	0.242
C3	1.813	0.083	-0.209
F4	-1.655	-0.236	-0.329
H5	2.709	-0.531	-0.203
H6	1.918	1.094	-0.596
H7	0.556	-1.392	0.621
H8	-0.913	0.624	1.339
H9	-0.470	1.413	-0.198

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4968	2.4989	1.4003	3.4923	2.7556	2.1981	1.0981	1.0959
C2	1.4968		1.3343	2.3731	2.1181	2.1172	1.0885	2.1505	2.1519
C3	2.4989	1.3343		3.4852	1.0855	1.0875	2.1079	3.1812	2.6423
F4	1.4003	2.3731	3.4852		4.3758	3.8219	2.6700	2.0183	2.0348
H5	3.4923	2.1181	1.0855	4.3758		1.8488	2.4606	4.1021	3.7257
H6	2.7556	2.1172	1.0875	3.8219	1.8488		3.0843	3.4608	2.4417
H7	2.1981	1.0885	2.1079	2.6700	2.4606	3.0843		2.5956	3.0966
H8	1.0981	2.1505	3.1812	2.0183	4.1021	3.4608	2.5956		1.7834
H9	1.0959	2.1519	2.6423	2.0348	3.7257	2.4417	3.0966	1.7834

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	123.831	C1	C2	H7	115.572
C2	C1	F4	109.959	C2	C1	H8	111.009
C2	C1	H9	111.255	C2	C3	H5	121.829
C2	C3	H6	121.578	C3	C2	H7	120.581
F4	C1	H8	107.150	F4	C1	H9	108.597
H5	C3	H6	116.592

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.075
2	C	-0.091
3	C	-0.276
4	F	-0.323
5	H	0.131
6	H	0.123
7	H	0.130
8	H	0.118
9	H	0.113

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

	x	y	z	Total
	1.389	0.699	0.779	1.739
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.459	0.152	-0.890
y	0.152	4.529	-0.567
z	-0.890	-0.567	3.380

<r²> (average value of r²) Å²

<r²>	89.404
(<r²>)^1/2	9.455

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

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

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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