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 B1B95/Def2TZVPP

	hartrees
Energy at 0K	-217.137389
Energy at 298.15K
HF Energy	-217.137389
Nuclear repulsion energy	117.140293

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 B1B95/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'	3271	3271	4.12	52.12	0.70	0.83
2	A'	3183	3183	4.24	175.71	0.12	0.22
3	A'	3170	3170	9.00	27.56	0.73	0.85
4	A'	3043	3043	33.50	184.72	0.10	0.18
5	A'	1739	1739	5.75	29.91	0.09	0.16
6	A'	1494	1494	5.15	13.66	0.53	0.70
7	A'	1450	1450	6.61	10.06	0.44	0.61
8	A'	1415	1415	10.52	4.84	0.75	0.86
9	A'	1318	1318	0.18	17.55	0.26	0.42
10	A'	1150	1150	61.51	1.75	0.75	0.86
11	A'	1019	1019	34.45	5.05	0.66	0.80
12	A'	923	923	1.23	4.45	0.06	0.12
13	A'	616	616	6.49	1.67	0.72	0.84
14	A'	266	266	2.09	1.17	0.51	0.68
15	A"	3079	3079	22.22	89.63	0.75	0.86
16	A"	1271	1271	0.01	5.86	0.75	0.86
17	A"	1048	1048	12.54	1.27	0.75	0.86
18	A"	1025	1025	6.37	0.02	0.75	0.86
19	A"	967	967	47.77	1.38	0.75	0.86
20	A"	564	564	10.93	3.33	0.75	0.86
21	A"	184	184	3.00	1.88	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16096.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16096.1 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 B1B95/Def2TZVPP

A	B	C
0.58506	0.20261	0.15484

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

Geometric Data calculated at B1B95/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.937	-0.205	0.000
C2	0.000	0.947	0.000
C3	1.317	0.844	0.000
F4	-0.265	-1.407	0.000
H5	1.945	1.721	0.000
H6	1.798	-0.122	0.000
H7	-0.478	1.920	0.000
H8	-1.579	-0.182	0.883
H9	-1.579	-0.182	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4852	2.4853	1.3770	3.4660	2.7361	2.1739	1.0923	1.0923
C2	1.4852		1.3206	2.3696	2.0929	2.0923	1.0837	2.1330	2.1330
C3	2.4853	1.3206		2.7511	1.0791	1.0794	2.0927	3.1965	3.1965
F4	1.3770	2.3696	2.7511		3.8301	2.4306	3.3340	2.0019	2.0019
H5	3.4660	2.0929	1.0791	3.8301		1.8493	2.4311	4.1013	4.1013
H6	2.7361	2.0923	1.0794	2.4306	1.8493		3.0582	3.4914	3.4914
H7	2.1739	1.0837	2.0927	3.3340	2.4311	3.0582		2.5319	2.5319
H8	1.0923	2.1330	3.1965	2.0019	4.1013	3.4914	2.5319		1.7660
H9	1.0923	2.1330	3.1965	2.0019	4.1013	3.4914	2.5319	1.7660

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	124.591	C1	C2	H7	114.714
C2	C1	F4	111.711	C2	C1	H8	110.773
C2	C1	H9	110.773	C2	C3	H5	121.091
C2	C3	H6	121.006	C3	C2	H7	120.695
F4	C1	H8	107.776	F4	C1	H9	107.776
H5	C3	H6	117.903

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.117
2	C	-0.141
3	C	-0.213
4	F	-0.235
5	H	0.100
6	H	0.103
7	H	0.095
8	H	0.087
9	H	0.087

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

	x	y	z	Total
	-0.902	1.464	0.000	1.720
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.191	-0.300	0.000
y	-0.300	-25.268	0.000
z	0.000	0.000	-25.115

Traceless
	x	y	z
x	4.001	-0.300	0.000
y	-0.300	-2.115	0.000
z	0.000	0.000	-1.886

Polar
3z²-r²	-3.772
x²-y²	4.077
xy	-0.300
xz	0.000
yz	0.000

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

	x	y	z
x	7.227	0.322	0.000
y	0.322	5.250	0.000
z	0.000	0.000	4.148

<r²> (average value of r²) Å²

<r²>	79.451
(<r²>)^1/2	8.914

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B1B95/Def2TZVPP

	hartrees
Energy at 0K	-217.136654
Energy at 298.15K
HF Energy	-217.136654
Nuclear repulsion energy	114.780874

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 B1B95/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	3252	3252	10.01	61.81	0.59	0.74
2	A	3181	3181	5.77	118.22	0.23	0.37
3	A	3160	3160	8.52	75.75	0.12	0.21
4	A	3110	3110	20.91	69.54	0.69	0.82
5	A	3055	3055	31.47	138.50	0.09	0.16
6	A	1736	1736	0.60	30.57	0.10	0.19
7	A	1503	1503	3.51	5.02	0.63	0.77
8	A	1462	1462	18.82	9.32	0.55	0.71
9	A	1392	1392	12.78	3.95	0.35	0.52
10	A	1317	1317	0.09	13.63	0.34	0.51
11	A	1272	1272	4.01	8.82	0.67	0.80
12	A	1185	1185	2.81	1.19	0.68	0.81
13	A	1069	1069	123.58	4.92	0.60	0.75
14	A	1039	1039	23.23	1.55	0.71	0.83
15	A	994	994	3.26	1.77	0.14	0.24
16	A	979	979	51.95	1.19	0.43	0.60
17	A	932	932	1.96	2.62	0.14	0.25
18	A	663	663	7.65	2.26	0.51	0.67
19	A	435	435	2.48	3.63	0.42	0.60
20	A	327	327	6.73	1.84	0.74	0.85
21	A	116	116	0.99	3.74	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16088.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16088.9 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 B1B95/Def2TZVPP

A	B	C
0.94530	0.14354	0.13898

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

Geometric Data calculated at B1B95/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.602	0.427	0.316
C2	0.642	-0.379	0.242
C3	1.790	0.092	-0.213
F4	-1.636	-0.223	-0.341
H5	2.687	-0.508	-0.223
H6	1.873	1.104	-0.587
H7	0.570	-1.397	0.606
H8	-0.922	0.564	1.350
H9	-0.467	1.404	-0.147

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4844	2.4725	1.3868	3.4618	2.7200	2.1869	1.0913	1.0893
C2	1.4844		1.3216	2.3571	2.1011	2.0980	1.0831	2.1368	2.1356
C3	2.4725	1.3216		3.4430	1.0798	1.0819	2.0921	3.1657	2.6113
F4	1.3868	2.3571	3.4430		4.3343	3.7594	2.6726	1.9976	2.0123
H5	3.4618	2.1011	1.0798	4.3343		1.8428	2.4412	4.0808	3.6894
H6	2.7200	2.0980	1.0819	3.7594	1.8428		3.0618	3.4430	2.3997
H7	2.1869	1.0831	2.0921	2.6726	2.4412	3.0618		2.5740	3.0797
H8	1.0913	2.1368	3.1657	1.9976	4.0808	3.4430	2.5740		1.7755
H9	1.0893	2.1356	2.6113	2.0123	3.6894	2.3997	3.0797	1.7755

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	123.461	C1	C2	H7	115.934
C2	C1	F4	110.311	C2	C1	H8	111.201
C2	C1	H9	111.223	C2	C3	H5	121.755
C2	C3	H6	121.272	C3	C2	H7	120.595
F4	C1	H8	106.826	F4	C1	H9	108.112
H5	C3	H6	116.972

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.107
2	C	-0.119
3	C	-0.195
4	F	-0.236
5	H	0.103
6	H	0.086
7	H	0.101
8	H	0.080
9	H	0.074

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

	x	y	z	Total
	1.483	0.722	0.842	1.852
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.618	-1.125	-1.897
y	-1.125	-22.459	-0.976
z	-1.897	-0.976	-24.739

Traceless
	x	y	z
x	-2.019	-1.125	-1.897
y	-1.125	2.720	-0.976
z	-1.897	-0.976	-0.700

Polar
3z²-r²	-1.401
x²-y²	-3.160
xy	-1.125
xz	-1.897
yz	-0.976

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

	x	y	z
x	7.102	0.236	-0.711
y	0.236	5.113	-0.325
z	-0.711	-0.325	4.494

<r²> (average value of r²) Å²

<r²>	88.295
(<r²>)^1/2	9.397

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

using model chemistry: B1B95/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: B1B95/Def2TZVPP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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