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 B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.083331
Energy at 298.15K
HF Energy	-217.083331
Nuclear repulsion energy	115.953010

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 B3PW91/aug-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'	3263	3147	4.61	54.04	0.71	0.83
2	A'	3169	3057	4.37	184.02	0.11	0.19
3	A'	3156	3045	9.62	27.03	0.74	0.85
4	A'	3029	2922	34.27	195.00	0.09	0.17
5	A'	1724	1663	6.22	43.00	0.06	0.10
6	A'	1461	1410	5.29	13.28	0.50	0.67
7	A'	1431	1380	7.60	9.06	0.40	0.57
8	A'	1386	1337	9.03	3.23	0.70	0.82
9	A'	1303	1257	0.20	19.60	0.23	0.37
10	A'	1124	1085	57.55	1.47	0.74	0.85
11	A'	1000	965	38.76	4.76	0.65	0.79
12	A'	915	883	3.24	5.82	0.04	0.07
13	A'	603	582	6.85	1.67	0.68	0.81
14	A'	254	245	2.16	1.33	0.45	0.62
15	A"	3072	2964	19.35	88.61	0.75	0.86
16	A"	1244	1200	0.00	3.68	0.75	0.86
17	A"	1030	993	11.48	1.13	0.75	0.86
18	A"	1005	969	9.25	0.13	0.75	0.86
19	A"	957	923	45.46	2.27	0.75	0.86
20	A"	556	536	11.79	1.40	0.75	0.86
21	A"	174	168	3.16	0.91	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15928.2 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 15364.3 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 B3PW91/aug-cc-pVDZ

A	B	C
0.57693	0.19742	0.15132

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.943	-0.206	0.000
C2	0.000	0.950	0.000
C3	1.330	0.862	0.000
F4	-0.271	-1.427	0.000
H5	1.952	1.757	0.000
H6	1.834	-0.105	0.000
H7	-0.491	1.929	0.000
H8	-1.591	-0.187	0.892
H9	-1.591	-0.187	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4923	2.5119	1.3934	3.4979	2.7788	2.1827	1.1026	1.1026
C2	1.4923		1.3334	2.3925	2.1121	2.1159	1.0949	2.1494	2.1494
C3	2.5119	1.3334		2.7931	1.0899	1.0900	2.1110	3.2294	3.2294
F4	1.3934	2.3925	2.7931		3.8830	2.4854	3.3631	2.0186	2.0186
H5	3.4979	2.1121	1.0899	3.8830		1.8658	2.4488	4.1383	4.1383
H6	2.7788	2.1159	1.0900	2.4854	1.8658		3.0890	3.5398	3.5398
H7	2.1827	1.0949	2.1110	3.3631	2.4488	3.0890		2.5463	2.5463
H8	1.1026	2.1494	3.2294	2.0186	4.1383	3.5398	2.5463		1.7844
H9	1.1026	2.1494	3.2294	2.0186	4.1383	3.5398	2.5463	1.7844

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	125.380	C1	C2	H7	114.176
C2	C1	F4	111.964	C2	C1	H8	110.957
C2	C1	H9	110.957	C2	C3	H5	120.954
C2	C3	H6	121.321	C3	C2	H7	120.443
F4	C1	H8	107.371	F4	C1	H9	107.371
H5	C3	H6	117.726

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.899
2	C	0.709
3	C	0.407
4	F	-0.441
5	H	-0.389
6	H	-0.418
7	H	-0.506
8	H	-0.131
9	H	-0.131

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

	x	y	z	Total
	-0.914	1.532	0.000	1.784
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.254	-0.310	0.000
y	-0.310	-25.588	0.000
z	0.000	0.000	-25.327

Traceless
	x	y	z
x	4.204	-0.310	0.000
y	-0.310	-2.298	0.000
z	0.000	0.000	-1.906

Polar
3z²-r²	-3.813
x²-y²	4.334
xy	-0.310
xz	0.000
yz	0.000

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

	x	y	z
x	7.600	0.368	0.000
y	0.368	5.762	0.000
z	0.000	0.000	4.755

<r²> (average value of r²) Å²

<r²>	81.050
(<r²>)^1/2	9.003

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-217.083262
Energy at 298.15K
HF Energy	-217.083262
Nuclear repulsion energy	113.719470

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 B3PW91/aug-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	3245	3130	10.25	62.94	0.60	0.75
2	A	3174	3061	6.29	114.70	0.22	0.36
3	A	3147	3036	8.36	85.88	0.09	0.17
4	A	3109	2999	17.75	67.48	0.71	0.83
5	A	3046	2938	30.56	143.17	0.08	0.14
6	A	1719	1658	0.51	44.24	0.07	0.14
7	A	1472	1420	5.79	3.68	0.56	0.72
8	A	1441	1390	15.57	10.35	0.52	0.68
9	A	1359	1311	11.68	4.48	0.23	0.37
10	A	1306	1259	0.11	14.17	0.32	0.48
11	A	1245	1201	4.46	6.96	0.67	0.81
12	A	1173	1132	2.68	1.08	0.40	0.57
13	A	1028	991	95.59	4.65	0.59	0.75
14	A	1016	980	55.75	3.42	0.66	0.79
15	A	981	946	2.61	2.41	0.13	0.23
16	A	971	936	53.74	2.03	0.43	0.60
17	A	921	888	2.78	3.24	0.13	0.24
18	A	654	631	7.82	1.61	0.29	0.45
19	A	431	416	2.42	3.63	0.32	0.49
20	A	329	318	7.63	1.29	0.73	0.85
21	A	114	110	0.98	2.71	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15939.6 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 15375.4 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 B3PW91/aug-cc-pVDZ

A	B	C
0.91753	0.14121	0.13704

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.606	0.431	0.327
C2	0.646	-0.377	0.251
C3	1.804	0.092	-0.220
F4	-1.646	-0.226	-0.353
H5	2.706	-0.520	-0.228
H6	1.892	1.109	-0.609
H7	0.578	-1.401	0.630
H8	-0.944	0.555	1.367
H9	-0.480	1.420	-0.136

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4915	2.4936	1.4057	3.4901	2.7521	2.2017	1.1014	1.0994
C2	1.4915		1.3349	2.3750	2.1203	2.1214	1.0939	2.1545	2.1560
C3	2.4936	1.3349		3.4668	1.0906	1.0924	2.1103	3.2069	2.6434
F4	1.4057	2.3750	3.4668		4.3642	3.7904	2.6999	2.0152	2.0293
H5	3.4901	2.1203	1.0906	4.3642		1.8603	2.4584	4.1264	3.7320
H6	2.7521	2.1214	1.0924	3.7904	1.8603		3.0921	3.5013	2.4391
H7	2.2017	1.0939	2.1103	2.6999	2.4584	3.0921		2.5854	3.1089
H8	1.1014	2.1545	3.2069	2.0152	4.1264	3.5013	2.5854		1.7956
H9	1.0994	2.1560	2.6434	2.0293	3.7320	2.4391	3.1089	1.7956

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	123.735	C1	C2	H7	115.922
C2	C1	F4	110.084	C2	C1	H8	111.504
C2	C1	H9	111.746	C2	C3	H5	121.573
C2	C3	H6	121.532	C3	C2	H7	120.332
F4	C1	H8	106.356	F4	C1	H9	107.580
H5	C3	H6	116.894

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.795
2	C	0.935
3	C	0.463
4	F	-0.457
5	H	-0.371
6	H	-0.421
7	H	-0.481
8	H	-0.170
9	H	-0.293

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

	x	y	z	Total
	1.568	0.759	0.886	1.954
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.894	-1.220	-2.078
y	-1.220	-22.597	-1.062
z	-2.078	-1.062	-24.936

Traceless
	x	y	z
x	-2.127	-1.220	-2.078
y	-1.220	2.817	-1.062
z	-2.078	-1.062	-0.690

Polar
3z²-r²	-1.381
x²-y²	-3.296
xy	-1.220
xz	-2.078
yz	-1.062

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

	x	y	z
x	7.614	0.242	-0.626
y	0.242	5.530	-0.215
z	-0.626	-0.215	5.095

<r²> (average value of r²) Å²

<r²>	89.657
(<r²>)^1/2	9.469

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

using model chemistry: B3PW91/aug-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: B3PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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