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 PBEPBEultrafine/daug-cc-pVDZ

	hartrees
Energy at 0K	-216.906554
Energy at 298.15K
HF Energy	-216.906554
Nuclear repulsion energy	115.169864

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 PBEPBEultrafine/daug-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'	3188	3188	4.97	59.49	0.70	0.82
2	A'	3093	3093	3.38	187.87	0.10	0.17
3	A'	3079	3079	11.21	44.30	0.54	0.70
4	A'	2943	2943	35.70	221.84	0.09	0.17
5	A'	1666	1666	7.00	43.15	0.05	0.10
6	A'	1407	1407	5.97	15.29	0.48	0.65
7	A'	1386	1386	5.43	11.20	0.36	0.53
8	A'	1331	1331	8.47	4.29	0.75	0.85
9	A'	1263	1263	0.13	19.86	0.22	0.36
10	A'	1079	1079	49.83	1.41	0.72	0.84
11	A'	963	963	41.66	4.74	0.63	0.77
12	A'	888	888	5.59	5.37	0.06	0.11
13	A'	584	584	6.13	1.66	0.67	0.80
14	A'	246	246	2.04	1.43	0.39	0.56
15	A"	2983	2983	19.30	101.78	0.75	0.86
16	A"	1196	1196	0.12	4.06	0.75	0.86
17	A"	991	991	11.57	0.93	0.75	0.86
18	A"	974	974	4.55	0.12	0.75	0.86
19	A"	928	928	46.00	1.53	0.75	0.86
20	A"	540	540	11.64	1.27	0.75	0.86
21	A"	170	170	2.88	0.96	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15450.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15450.3 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 PBEPBEultrafine/daug-cc-pVDZ

A	B	C
0.56784	0.19511	0.14940

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

Geometric Data calculated at PBEPBEultrafine/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.949	-0.202	0.000
C2	0.000	0.956	0.000
C3	1.340	0.865	0.000
F4	-0.273	-1.438	0.000
H5	1.966	1.765	0.000
H6	1.844	-0.109	0.000
H7	-0.494	1.941	0.000
H8	-1.601	-0.184	0.898
H9	-1.601	-0.184	-0.898

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4967	2.5247	1.4080	3.5162	2.7945	2.1905	1.1107	1.1107
C2	1.4967		1.3427	2.4088	2.1261	2.1296	1.1019	2.1612	2.1612
C3	2.5247	1.3427		2.8113	1.0964	1.0969	2.1258	3.2492	3.2492
F4	1.4080	2.4088	2.8113		3.9076	2.5000	3.3854	2.0352	2.0352
H5	3.5162	2.1261	1.0964	3.9076		1.8775	2.4665	4.1633	4.1633
H6	2.7945	2.1296	1.0969	2.5000	1.8775		3.1095	3.5618	3.5618
H7	2.1905	1.1019	2.1258	3.3854	2.4665	3.1095		2.5590	2.5590
H8	1.1107	2.1612	3.2492	2.0352	4.1633	3.5618	2.5590		1.7968
H9	1.1107	2.1612	3.2492	2.0352	4.1633	3.5618	2.5590	1.7968

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	125.452	C1	C2	H7	114.041
C2	C1	F4	112.015	C2	C1	H8	111.098
C2	C1	H9	111.098	C2	C3	H5	120.982
C2	C3	H6	121.272	C3	C2	H7	120.507
F4	C1	H8	107.224	F4	C1	H9	107.224
H5	C3	H6	117.746

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.561
2	C	2.484
3	C	0.724
4	F	-0.641
5	H	-1.000
6	H	-0.748
7	H	-1.037
8	H	-0.171
9	H	-0.171

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

	x	y	z	Total
	-0.905	1.490	0.000	1.743
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.685	-0.325	0.000
y	-0.325	-25.882	0.000
z	0.000	0.000	-25.630

Traceless
	x	y	z
x	4.072	-0.325	0.000
y	-0.325	-2.225	0.000
z	0.000	0.000	-1.847

Polar
3z²-r²	-3.694
x²-y²	4.198
xy	-0.325
xz	0.000
yz	0.000

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

	x	y	z
x	7.983	0.429	0.000
y	0.429	6.185	0.000
z	0.000	0.000	5.022

<r²> (average value of r²) Å²

<r²>	82.106
(<r²>)^1/2	9.061

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/daug-cc-pVDZ

	hartrees
Energy at 0K	-216.906645
Energy at 298.15K
HF Energy	-216.906645
Nuclear repulsion energy	112.963994

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 PBEPBEultrafine/daug-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	3171	3171	10.70	70.21	0.60	0.75
2	A	3097	3097	6.91	124.82	0.22	0.36
3	A	3072	3072	8.42	97.47	0.09	0.16
4	A	3026	3026	18.89	75.36	0.71	0.83
5	A	2964	2964	31.73	160.55	0.07	0.14
6	A	1661	1661	0.49	45.54	0.07	0.14
7	A	1421	1421	6.44	4.79	0.47	0.64
8	A	1395	1395	11.09	11.48	0.50	0.67
9	A	1307	1307	10.54	4.92	0.28	0.44
10	A	1266	1266	0.26	13.21	0.34	0.50
11	A	1199	1199	4.56	7.44	0.68	0.81
12	A	1136	1136	2.19	0.95	0.38	0.55
13	A	990	990	8.28	0.56	0.75	0.86
14	A	967	967	116.90	7.64	0.66	0.80
15	A	950	950	1.53	3.19	0.18	0.30
16	A	944	944	72.22	1.76	0.15	0.27
17	A	892	892	5.69	3.94	0.18	0.30
18	A	638	638	7.34	1.73	0.27	0.43
19	A	418	418	2.38	3.91	0.31	0.47
20	A	320	320	7.72	1.46	0.74	0.85
21	A	112	112	0.86	2.61	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15472.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15472.5 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 PBEPBEultrafine/daug-cc-pVDZ

A	B	C
0.88905	0.13986	0.13619

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

Geometric Data calculated at PBEPBEultrafine/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.606	0.431	0.341
C2	0.649	-0.378	0.263
C3	1.808	0.093	-0.230
F4	-1.651	-0.226	-0.367
H5	2.718	-0.519	-0.244
H6	1.888	1.114	-0.629
H7	0.586	-1.405	0.653
H8	-0.963	0.538	1.386
H9	-0.478	1.433	-0.111

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4950	2.5034	1.4237	3.5065	2.7618	2.2110	1.1088	1.1069
C2	1.4950		1.3442	2.3901	2.1351	2.1343	1.1006	2.1671	2.1655
C3	2.5034	1.3442		3.4766	1.0971	1.0993	2.1249	3.2381	2.6527
F4	1.4237	2.3901	3.4766		4.3810	3.7934	2.7268	2.0321	2.0480
H5	3.5065	2.1351	1.0971	4.3810		1.8722	2.4769	4.1625	3.7479
H6	2.7618	2.1343	1.0993	3.7934	1.8722		3.1117	3.5384	2.4431
H7	2.2110	1.1006	2.1249	2.7268	2.4769	3.1117		2.5905	3.1258
H8	1.1088	2.1671	3.2381	2.0321	4.1625	3.5384	2.5905		1.8105
H9	1.1069	2.1655	2.6527	2.0480	3.7479	2.4431	3.1258	1.8105

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	123.611	C1	C2	H7	115.997
C2	C1	F4	109.923	C2	C1	H8	111.814
C2	C1	H9	111.805	C2	C3	H5	121.657
C2	C3	H6	121.401	C3	C2	H7	120.387
F4	C1	H8	106.056	F4	C1	H9	107.392
H5	C3	H6	116.940

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.138
2	C	2.180
3	C	0.859
4	F	-0.344
5	H	-0.926
6	H	-0.880
7	H	-0.983
8	H	-0.313
9	H	-0.732

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

	x	y	z	Total
	1.563	0.719	0.886	1.936
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.165	-1.196	-2.071
y	-1.196	-23.014	-1.028
z	-2.071	-1.028	-25.211

Traceless
	x	y	z
x	-2.052	-1.196	-2.071
y	-1.196	2.674	-1.028
z	-2.071	-1.028	-0.622

Polar
3z²-r²	-1.243
x²-y²	-3.150
xy	-1.196
xz	-2.071
yz	-1.028

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

	x	y	z
x	8.075	0.184	-0.651
y	0.184	5.888	-0.233
z	-0.651	-0.233	5.399

<r²> (average value of r²) Å²

<r²>	90.591
(<r²>)^1/2	9.518

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

using model chemistry: PBEPBEultrafine/daug-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: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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