CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	2	yes	C1 gauche	¹A

Conformer 1 (CS cis)

Jump to S1C2

Energy calculated at B2PLYP/TZVP

	hartrees
Energy at 0K	-217.020263
Energy at 298.15K
HF Energy	-216.812254
Nuclear repulsion energy	116.372908

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/TZVP

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'	3275	3125	4.38	50.57	0.72	0.84
2	A'	3186	3041	4.03	159.09	0.13	0.23
3	A'	3171	3026	9.93	40.96	0.52	0.68
4	A'	3058	2918	34.74	173.69	0.11	0.19
5	A'	1718	1640	4.26	20.30	0.07	0.13
6	A'	1519	1449	3.76	13.52	0.62	0.77
7	A'	1466	1399	5.60	9.77	0.44	0.61
8	A'	1435	1370	14.13	8.64	0.71	0.83
9	A'	1330	1269	0.15	17.62	0.27	0.43
10	A'	1133	1082	42.41	1.92	0.75	0.86
11	A'	1013	967	51.49	5.21	0.71	0.83
12	A'	914	872	3.30	4.77	0.08	0.15
13	A'	614	586	7.07	1.96	0.75	0.86
14	A'	268	256	2.62	1.31	0.55	0.71
15	A"	3098	2957	25.32	85.18	0.75	0.86
16	A"	1274	1216	0.04	8.77	0.75	0.86
17	A"	1056	1008	15.15	0.70	0.75	0.86
18	A"	1022	975	15.00	0.17	0.75	0.86
19	A"	935	892	44.81	1.40	0.75	0.86
20	A"	558	533	11.00	5.09	0.75	0.86
21	A"	162	155	3.42	2.41	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16101.4 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 15367.2 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/TZVP

A	B	C
0.57855	0.19926	0.15246

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.943	-0.205	0.000
C2	0.000	0.953	0.000
C3	1.324	0.855	0.000
F4	-0.267	-1.422	0.000
H5	1.947	1.738	0.000
H6	1.815	-0.108	0.000
H7	-0.483	1.925	0.000
H8	-1.582	-0.184	0.886
H9	-1.582	-0.184	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4934	2.5026	1.3923	3.4824	2.7601	2.1789	1.0927	1.0927
C2	1.4934		1.3276	2.3897	2.0993	2.1023	1.0855	2.1402	2.1402
C3	2.5026	1.3276		2.7774	1.0806	1.0806	2.1003	3.2109	3.2109
F4	1.3923	2.3897	2.7774		3.8580	2.4621	3.3537	2.0121	2.0121
H5	3.4824	2.0993	1.0806	3.8580		1.8500	2.4376	4.1149	4.1149
H6	2.7601	2.1023	1.0806	2.4621	1.8500		3.0683	3.5119	3.5119
H7	2.1789	1.0855	2.1003	3.3537	2.4376	3.0683		2.5375	2.5375
H8	1.0927	2.1402	3.2109	2.0121	4.1149	3.5119	2.5375		1.7723
H9	1.0927	2.1402	3.2109	2.0121	4.1149	3.5119	2.5375	1.7723

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	124.931	C1	C2	H7	114.393
C2	C1	F4	111.768	C2	C1	H8	110.750
C2	C1	H9	110.750	C2	C3	H5	120.979
C2	C3	H6	121.273	C3	C2	H7	120.676
F4	C1	H8	107.522	F4	C1	H9	107.522
H5	C3	H6	117.748

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.043
2	C	-0.133
3	C	-0.233
4	F	-0.256
5	H	0.110
6	H	0.131
7	H	0.124
8	H	0.107
9	H	0.107

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

	x	y	z	Total
	-0.926	1.640	0.000	1.884
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.412	-0.323	0.004
y	-0.323	-25.927	-0.008
z	0.004	-0.008	-25.517

Traceless
	x	y	z
x	4.310	-0.323	0.004
y	-0.323	-2.463	-0.008
z	0.004	-0.008	-1.848

Polar
3z²-r²	-3.695
x²-y²	4.515
xy	-0.323
xz	0.004
yz	-0.008

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

	x	y	z
x	7.062	0.237	-0.001
y	0.237	4.962	0.000
z	-0.001	0.000	3.897

<r²> (average value of r²) Å²

<r²>	80.644
(<r²>)^1/2	8.980

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP/TZVP

	hartrees
Energy at 0K	-217.020351
Energy at 298.15K
HF Energy	-216.812059
Nuclear repulsion energy	114.148045

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/TZVP

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	3257	3109	10.70	59.78	0.59	0.75
2	A	3189	3043	6.55	108.43	0.25	0.39
3	A	3167	3022	8.25	81.23	0.14	0.24
4	A	3127	2984	22.20	68.25	0.74	0.85
5	A	3072	2932	33.64	128.43	0.08	0.15
6	A	1714	1636	0.35	21.47	0.08	0.15
7	A	1523	1454	2.37	5.86	0.67	0.81
8	A	1481	1414	19.33	10.02	0.54	0.70
9	A	1416	1352	15.21	4.76	0.46	0.63
10	A	1331	1270	0.05	14.01	0.33	0.50
11	A	1283	1224	3.56	12.00	0.68	0.81
12	A	1196	1141	2.63	1.34	0.72	0.84
13	A	1031	984	27.67	1.37	0.57	0.73
14	A	1026	979	135.29	6.10	0.56	0.72
15	A	996	950	4.84	1.59	0.12	0.21
16	A	953	909	45.61	1.06	0.65	0.79
17	A	938	896	2.83	3.05	0.15	0.26
18	A	661	631	7.00	2.95	0.56	0.71
19	A	436	416	2.19	3.70	0.46	0.63
20	A	338	323	7.69	2.48	0.75	0.86
21	A	116	111	1.15	4.27	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16125.2 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 15389.9 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/TZVP

A	B	C
0.91701	0.14221	0.13830

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.426	0.333
C2	0.648	-0.379	0.256
C3	1.794	0.095	-0.224
F4	-1.640	-0.223	-0.358
H5	2.692	-0.506	-0.241
H6	1.871	1.103	-0.612
H7	0.584	-1.393	0.632
H8	-0.941	0.539	1.365
H9	-0.471	1.411	-0.115

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4904	2.4840	1.4033	3.4736	2.7347	2.1933	1.0915	1.0902
C2	1.4904		1.3292	2.3732	2.1077	2.1080	1.0841	2.1444	2.1427
C3	2.4840	1.3292		3.4504	1.0810	1.0831	2.1001	3.1940	2.6216
F4	1.4033	2.3732	3.4504		4.3424	3.7608	2.7005	2.0089	2.0230
H5	3.4736	2.1077	1.0810	4.3424		1.8441	2.4486	4.1080	3.7008
H6	2.7347	2.1080	1.0831	3.7608	1.8441		3.0717	3.4836	2.4138
H7	2.1933	1.0841	2.1001	2.7005	2.4486	3.0717		2.5685	3.0876
H8	1.0915	2.1444	3.1940	2.0089	4.1080	3.4836	2.5685		1.7808
H9	1.0902	2.1427	2.6216	2.0230	3.7008	2.4138	3.0876	1.7808

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	123.421	C1	C2	H7	115.943
C2	C1	F4	110.163	C2	C1	H8	111.378
C2	C1	H9	111.318	C2	C3	H5	121.631
C2	C3	H6	121.481	C3	C2	H7	120.630
F4	C1	H8	106.601	F4	C1	H9	107.788
H5	C3	H6	116.887

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.016
2	C	-0.082
3	C	-0.249
4	F	-0.255
5	H	0.115
6	H	0.116
7	H	0.137
8	H	0.100
9	H	0.101

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

	x	y	z	Total
	1.650	0.798	0.948	2.064
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.281	-1.236	-2.108
y	-1.236	-22.788	-1.039
z	-2.108	-1.039	-25.111

Traceless
	x	y	z
x	-2.332	-1.236	-2.108
y	-1.236	2.908	-1.039
z	-2.108	-1.039	-0.576

Polar
3z²-r²	-1.152
x²-y²	-3.493
xy	-1.236
xz	-2.108
yz	-1.039

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

	x	y	z
x	6.871	0.299	-0.771
y	0.299	4.885	-0.384
z	-0.771	-0.384	4.283

<r²> (average value of r²) Å²

<r²>	89.204
(<r²>)^1/2	9.445

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

using model chemistry: B2PLYP/TZVP

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/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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