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 TPSSh/daug-cc-pVDZ

	hartrees
Energy at 0K	-217.173815
Energy at 298.15K
HF Energy	-217.173815
Nuclear repulsion energy	115.688046

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/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'	3247	3247	8.08	57.49	0.71	0.83
2	A'	3156	3156	5.71	189.20	0.10	0.19
3	A'	3142	3142	14.83	35.91	0.68	0.81
4	A'	3017	3017	39.98	200.83	0.09	0.17
5	A'	1710	1710	5.72	41.71	0.04	0.08
6	A'	1478	1478	2.57	14.45	0.51	0.67
7	A'	1446	1446	4.95	9.88	0.34	0.51
8	A'	1387	1387	11.84	3.16	0.73	0.84
9	A'	1311	1311	0.23	20.84	0.22	0.36
10	A'	1110	1110	47.76	1.39	0.69	0.82
11	A'	991	991	45.40	4.84	0.63	0.77
12	A'	905	905	5.14	6.60	0.04	0.08
13	A'	595	595	7.14	1.65	0.68	0.81
14	A'	248	248	2.26	1.34	0.41	0.58
15	A"	3058	3058	24.57	94.13	0.75	0.86
16	A"	1239	1239	0.06	3.89	0.75	0.86
17	A"	1032	1032	15.98	0.87	0.75	0.86
18	A"	1012	1012	5.36	0.10	0.75	0.86
19	A"	969	969	43.41	2.15	0.75	0.86
20	A"	555	555	11.10	1.30	0.75	0.86
21	A"	169	169	3.04	0.96	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15888.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15888.0 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/daug-cc-pVDZ

A	B	C
0.57019	0.19755	0.15095

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

Geometric Data calculated at TPSSh/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.950	-0.201	0.000
C2	0.000	0.955	0.000
C3	1.333	0.856	0.000
F4	-0.268	-1.428	0.000
H5	1.961	1.746	0.000
H6	1.829	-0.113	0.000
H7	-0.486	1.935	0.000
H8	-1.594	-0.190	0.894
H9	-1.594	-0.190	-0.894

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4968	2.5160	1.4038	3.5026	2.7802	2.1863	1.1015	1.1015
C2	1.4968		1.3364	2.3984	2.1147	2.1180	1.0939	2.1565	2.1565
C3	2.5160	1.3364		2.7894	1.0892	1.0892	2.1146	3.2339	3.2339
F4	1.4038	2.3984	2.7894		3.8786	2.4747	3.3704	2.0225	2.0225
H5	3.5026	2.1147	1.0892	3.8786		1.8639	2.4546	4.1454	4.1454
H6	2.7802	2.1180	1.0892	2.4747	1.8639		3.0910	3.5381	3.5381
H7	2.1863	1.0939	2.1146	3.3704	2.4546	3.0910		2.5577	2.5577
H8	1.1015	2.1565	3.2339	2.0225	4.1454	3.5381	2.5577		1.7877
H9	1.1015	2.1565	3.2339	2.0225	4.1454	3.5381	2.5577	1.7877

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	125.162	C1	C2	H7	114.216
C2	C1	F4	111.515	C2	C1	H8	111.276
C2	C1	H9	111.276	C2	C3	H5	121.007
C2	C3	H6	121.329	C3	C2	H7	120.621
F4	C1	H8	107.042	F4	C1	H9	107.042
H5	C3	H6	117.664

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.581
2	C	1.919
3	C	0.762
4	F	-0.723
5	H	-0.864
6	H	-0.630
7	H	-0.852
8	H	-0.097
9	H	-0.097

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

	x	y	z	Total
	-0.901	1.546	0.000	1.789
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	7.689	0.376	0.000
y	0.376	5.920	0.000
z	0.000	0.000	4.862

<r²> (average value of r²) Å²

<r²>	81.251
(<r²>)^1/2	9.014

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at TPSSh/daug-cc-pVDZ

	hartrees
Energy at 0K	-217.174032
Energy at 298.15K
HF Energy	-217.174032
Nuclear repulsion energy	113.438315

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/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	3229	3229	15.69	68.17	0.59	0.74
2	A	3162	3162	8.52	119.02	0.23	0.38
3	A	3135	3135	12.05	92.62	0.10	0.17
4	A	3098	3098	21.73	70.90	0.71	0.83
5	A	3037	3037	35.33	146.83	0.08	0.14
6	A	1705	1705	0.36	44.11	0.06	0.12
7	A	1490	1490	4.73	3.98	0.55	0.71
8	A	1456	1456	10.29	12.22	0.45	0.62
9	A	1361	1361	14.40	4.67	0.25	0.40
10	A	1314	1314	0.33	15.02	0.31	0.47
11	A	1242	1242	4.36	7.61	0.67	0.81
12	A	1173	1173	2.58	1.10	0.40	0.57
13	A	1027	1027	14.03	0.70	0.74	0.85
14	A	995	995	120.39	7.44	0.65	0.79
15	A	984	984	49.19	1.40	0.74	0.85
16	A	976	976	22.13	3.57	0.04	0.08
17	A	918	918	6.64	4.29	0.14	0.25
18	A	655	655	7.08	1.85	0.25	0.40
19	A	420	420	2.23	3.70	0.31	0.47
20	A	324	324	8.17	1.30	0.73	0.85
21	A	114	114	0.97	2.59	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15907.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15907.8 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/daug-cc-pVDZ

A	B	C
0.89263	0.14106	0.13739

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

Geometric Data calculated at TPSSh/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.606	0.431	0.342
C2	0.649	-0.377	0.265
C3	1.800	0.094	-0.230
F4	-1.642	-0.227	-0.368
H5	2.705	-0.512	-0.247
H6	1.876	1.107	-0.629
H7	0.589	-1.396	0.654
H8	-0.966	0.533	1.376
H9	-0.482	1.424	-0.110

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4946	2.4952	1.4181	3.4927	2.7495	2.2051	1.0999	1.0979
C2	1.4946		1.3380	2.3818	2.1234	2.1232	1.0924	2.1614	2.1594
C3	2.4952	1.3380		3.4595	1.0897	1.0917	2.1138	3.2279	2.6432
F4	1.4181	2.3818	3.4595		4.3587	3.7719	2.7181	2.0192	2.0342
H5	3.4927	2.1234	1.0897	4.3587		1.8584	2.4649	4.1477	3.7312
H6	2.7495	2.1232	1.0917	3.7719	1.8584		3.0937	3.5251	2.4349
H7	2.2051	1.0924	2.1138	2.7181	2.4649	3.0937		2.5807	3.1116
H8	1.0999	2.1614	3.2279	2.0192	4.1477	3.5251	2.5807		1.7992
H9	1.0979	2.1594	2.6432	2.0342	3.7312	2.4349	3.1116	1.7992

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	123.401	C1	C2	H7	116.076
C2	C1	F4	109.692	C2	C1	H8	111.937
C2	C1	H9	111.893	C2	C3	H5	121.665
C2	C3	H6	121.490	C3	C2	H7	120.518
F4	C1	H8	105.931	F4	C1	H9	107.215
H5	C3	H6	116.843

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.091
2	C	1.748
3	C	0.788
4	F	-0.410
5	H	-0.802
6	H	-0.757
7	H	-0.811
8	H	-0.229
9	H	-0.618

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

	x	y	z	Total
	1.604	0.756	0.910	1.993
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	7.760	0.217	-0.641
y	0.217	5.650	-0.228
z	-0.641	-0.228	5.229

<r²> (average value of r²) Å²

<r²>	89.796
(<r²>)^1/2	9.476

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

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

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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