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 PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-216.968881
Energy at 298.15K
HF Energy	-216.968881
Nuclear repulsion energy	115.824852

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 PBEPBE/Def2TZVPP

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'	3174	3136	4.62	56.17	0.70	0.82
2	A'	3087	3050	3.02	158.50	0.11	0.20
3	A'	3069	3032	11.07	57.62	0.41	0.58
4	A'	2933	2898	34.92	203.64	0.10	0.18
5	A'	1667	1646	6.82	27.29	0.09	0.16
6	A'	1433	1416	6.29	15.76	0.50	0.67
7	A'	1398	1381	4.68	12.05	0.42	0.59
8	A'	1356	1340	8.92	7.69	0.71	0.83
9	A'	1273	1258	0.08	17.51	0.27	0.42
10	A'	1093	1080	48.14	1.61	0.74	0.85
11	A'	976	964	41.96	5.17	0.65	0.79
12	A'	889	879	2.43	3.59	0.07	0.14
13	A'	593	586	5.64	1.81	0.72	0.84
14	A'	253	250	1.89	1.34	0.50	0.66
15	A"	2965	2929	22.60	100.06	0.75	0.86
16	A"	1215	1201	0.07	6.65	0.75	0.86
17	A"	1001	989	10.16	0.92	0.75	0.86
18	A"	986	974	9.56	0.05	0.75	0.86
19	A"	914	903	43.37	1.06	0.75	0.86
20	A"	540	534	11.19	3.50	0.75	0.86
21	A"	178	176	2.65	2.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15496.7 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 15309.2 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 PBEPBE/Def2TZVPP

A	B	C
0.57553	0.19695	0.15095

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-0.206	0.000
C2	0.000	0.953	0.000
C3	1.331	0.863	0.000
F4	-0.271	-1.431	0.000
H5	1.956	1.754	0.000
H6	1.829	-0.107	0.000
H7	-0.492	1.932	0.000
H8	-1.593	-0.181	0.892
H9	-1.593	-0.181	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4933	2.5107	1.3963	3.4984	2.7726	2.1842	1.1047	1.1047
C2	1.4933		1.3336	2.3993	2.1138	2.1141	1.0951	2.1492	2.1492
C3	2.5107	1.3336		2.7973	1.0894	1.0899	2.1129	3.2298	3.2298
F4	1.3963	2.3993	2.7973		3.8867	2.4831	3.3695	2.0261	2.0261
H5	3.4984	2.1138	1.0894	3.8867		1.8654	2.4545	4.1397	4.1397
H6	2.7726	2.1141	1.0899	2.4831	1.8654		3.0891	3.5375	3.5375
H7	2.1842	1.0951	2.1129	3.3695	2.4545	3.0891		2.5435	2.5435
H8	1.1047	2.1492	3.2298	2.0261	4.1397	3.5375	2.5435		1.7835
H9	1.1047	2.1492	3.2298	2.0261	4.1397	3.5375	2.5435	1.7835

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	125.189	C1	C2	H7	114.213
C2	C1	F4	112.222	C2	C1	H8	110.747
C2	C1	H9	110.747	C2	C3	H5	121.142
C2	C3	H6	121.133	C3	C2	H7	120.598
F4	C1	H8	107.643	F4	C1	H9	107.643
H5	C3	H6	117.725

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.107
2	C	-0.133
3	C	-0.206
4	F	-0.211
5	H	0.098
6	H	0.100
7	H	0.086
8	H	0.079
9	H	0.079

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

	x	y	z	Total
	-0.889	1.401	0.000	1.659
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.575	-0.322	0.000
y	-0.322	-25.480	0.000
z	0.000	0.000	-25.419

Traceless
	x	y	z
x	3.874	-0.322	0.000
y	-0.322	-1.983	0.000
z	0.000	0.000	-1.891

Polar
3z²-r²	-3.782
x²-y²	3.905
xy	-0.322
xz	0.000
yz	0.000

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

	x	y	z
x	7.578	0.403	0.000
y	0.403	5.580	0.000
z	0.000	0.000	4.305

<r²> (average value of r²) Å²

<r²>	81.252
(<r²>)^1/2	9.014

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-216.968494
Energy at 298.15K
HF Energy	-216.968494
Nuclear repulsion energy	113.587607

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 PBEPBE/Def2TZVPP

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	3156	3118	10.38	66.96	0.58	0.74
2	A	3082	3044	6.02	131.52	0.22	0.36
3	A	3066	3029	9.47	76.20	0.12	0.21
4	A	3003	2967	21.88	75.26	0.68	0.81
5	A	2950	2914	32.60	149.95	0.09	0.17
6	A	1662	1642	0.75	28.72	0.11	0.20
7	A	1445	1428	3.85	6.08	0.55	0.71
8	A	1410	1393	14.07	11.05	0.53	0.69
9	A	1336	1320	10.49	4.13	0.43	0.61
10	A	1275	1259	0.09	12.90	0.36	0.53
11	A	1218	1203	4.09	9.98	0.67	0.80
12	A	1144	1131	2.13	1.05	0.70	0.82
13	A	997	985	11.72	0.76	0.51	0.68
14	A	988	976	127.63	6.29	0.62	0.76
15	A	958	947	2.98	1.61	0.10	0.19
16	A	930	919	48.85	0.85	0.53	0.69
17	A	902	891	2.77	2.93	0.18	0.30
18	A	640	633	7.31	2.27	0.51	0.67
19	A	423	417	2.46	3.92	0.42	0.59
20	A	319	315	6.81	2.22	0.75	0.85
21	A	113	112	0.81	3.82	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15508.0 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 15320.4 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 PBEPBE/Def2TZVPP

A	B	C
0.91600	0.14082	0.13671

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.430	0.327
C2	0.648	-0.378	0.252
C3	1.804	0.091	-0.222
F4	-1.651	-0.225	-0.353
H5	2.710	-0.516	-0.231
H6	1.887	1.109	-0.610
H7	0.578	-1.402	0.631
H8	-0.938	0.556	1.371
H9	-0.471	1.422	-0.130

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4918	2.4930	1.4097	3.4909	2.7467	2.2012	1.1032	1.1011
C2	1.4918		1.3350	2.3817	2.1224	2.1192	1.0940	2.1539	2.1540
C3	2.4930	1.3350		3.4719	1.0903	1.0924	2.1122	3.2049	2.6372
F4	1.4097	2.3817	3.4719		4.3719	3.7897	2.7058	2.0226	2.0387
H5	3.4909	2.1224	1.0903	4.3719		1.8602	2.4646	4.1257	3.7258
H6	2.7467	2.1192	1.0924	3.7897	1.8602		3.0920	3.4944	2.4263
H7	2.2012	1.0940	2.1122	2.7058	2.4646	3.0920		2.5842	3.1077
H8	1.1032	2.1539	3.2049	2.0226	4.1257	3.4944	2.5842		1.7955
H9	1.1011	2.1540	2.6372	2.0387	3.7258	2.4263	3.1077	1.7955

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	123.654	C1	C2	H7	115.842
C2	C1	F4	110.305	C2	C1	H8	111.324
C2	C1	H9	111.455	C2	C3	H5	121.789
C2	C3	H6	121.298	C3	C2	H7	120.495
F4	C1	H8	106.554	F4	C1	H9	107.940
H5	C3	H6	116.911

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.095
2	C	-0.115
3	C	-0.183
4	F	-0.214
5	H	0.101
6	H	0.083
7	H	0.093
8	H	0.073
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
	1.450	0.678	0.827	1.802
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.817	-1.101	-1.863
y	-1.101	-22.802	-0.971
z	-1.863	-0.971	-25.001

Traceless
	x	y	z
x	-1.916	-1.101	-1.863
y	-1.101	2.608	-0.971
z	-1.863	-0.971	-0.691

Polar
3z²-r²	-1.383
x²-y²	-3.016
xy	-1.101
xz	-1.863
yz	-0.971

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

	x	y	z
x	7.516	0.181	-0.750
y	0.181	5.357	-0.347
z	-0.750	-0.347	4.692

<r²> (average value of r²) Å²

<r²>	89.855
(<r²>)^1/2	9.479

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

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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