CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-638.267001
Energy at 298.15K	-638.271829
HF Energy	-638.267001
Nuclear repulsion energy	154.063477

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3027	8.71
2	A'	3119	2984	15.33
3	A'	1563	1495	3.40
4	A'	1534	1468	6.73
5	A'	1435	1372	1.15
6	A'	1313	1256	10.65
7	A'	1117	1068	9.79
8	A'	1027	983	68.16
9	A'	732	701	49.47
10	A'	367	351	2.41
11	A'	234	224	17.33
12	A"	3246	3106	5.88
13	A"	3186	3048	16.35
14	A"	1326	1269	0.13
15	A"	1212	1160	0.79
16	A"	1074	1027	2.17
17	A"	825	789	2.23
18	A"	124	119	13.71

Unscaled Zero Point Vibrational Energy (zpe) 13299.8 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12722.6 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 HSEh1PBE/6-31G

A	B	C
0.98611	0.07644	0.07291

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.621	0.000
C2	1.022	-0.489	0.000
Cl3	-1.703	-0.134	0.000
F4	2.311	0.137	0.000
H5	0.068	1.238	0.894
H6	0.068	1.238	-0.894
H7	0.943	-1.111	0.894
H8	0.943	-1.111	-0.894

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5085	1.8628	2.3608	1.0885	1.0885	2.1650	2.1650
C2	1.5085		2.7477	1.4326	2.1659	2.1659	1.0918	1.0918
Cl3	1.8628	2.7477		4.0226	2.4122	2.4122	2.9590	2.9590
F4	2.3608	1.4326	4.0226		2.6535	2.6535	2.0554	2.0554
H5	1.0885	2.1659	2.4122	2.6535		1.7878	2.5066	3.0789
H6	1.0885	2.1659	2.4122	2.6535	1.7878		3.0789	2.5066
H7	2.1650	1.0918	2.9590	2.0554	2.5066	3.0789		1.7880
H8	2.1650	1.0918	2.9590	2.0554	3.0789	2.5066	1.7880

picture of Ethane, 1-chloro-2-fluoro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	106.749	C1	C2	H7	111.735
C1	C2	H8	111.735	C2	C1	Cl3	108.727
C2	C1	H5	112.014	C2	C1	H6	112.014
Cl3	C1	H5	106.684	Cl3	C1	H6	106.684
F4	C2	H7	108.258	F4	C2	H8	108.258
H5	C1	H6	110.415	H7	C2	H8	109.934

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.525
2	C	0.031
3	Cl	-0.030
4	F	-0.349
5	H	0.244
6	H	0.244
7	H	0.193
8	H	0.193

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

	x	y	z	Total
	0.230	0.049	0.000	0.235
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.609	-1.530	0.000
y	-1.530	-28.630	0.000
z	0.000	0.000	-29.364

Traceless
	x	y	z
x	-10.612	-1.530	0.000
y	-1.530	5.856	0.000
z	0.000	0.000	4.756

Polar
3z²-r²	9.513
x²-y²	-10.979
xy	-1.530
xz	0.000
yz	0.000

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

	x	y	z
x	6.057	0.690	0.000
y	0.690	3.843	0.000
z	0.000	0.000	3.415

<r²> (average value of r²) Å²

<r²>	138.672
(<r²>)^1/2	11.776

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-638.266098
Energy at 298.15K	-638.271042
HF Energy	-638.266098
Nuclear repulsion energy	158.094746

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3091	2.98
2	A	3166	3029	18.81
3	A	3150	3013	5.75
4	A	3087	2953	19.91
5	A	1540	1474	4.08
6	A	1508	1443	13.12
7	A	1442	1379	8.91
8	A	1361	1302	26.74
9	A	1278	1222	0.76
10	A	1226	1173	1.19
11	A	1126	1077	21.89
12	A	1061	1015	30.29
13	A	994	951	15.33
14	A	867	829	8.62
15	A	643	615	31.86
16	A	456	436	16.71
17	A	286	274	1.59
18	A	124	118	2.99

Unscaled Zero Point Vibrational Energy (zpe) 13272.4 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12696.4 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 HSEh1PBE/6-31G

A	B	C
0.43382	0.10543	0.09207

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	0.865	-0.309
C2	1.214	0.427	0.375
Cl3	-1.466	-0.283	0.065
F4	1.685	-0.787	-0.203
H5	-0.361	1.851	0.035
H6	0.064	0.858	-1.392
H7	1.988	1.188	0.230
H8	1.061	0.257	1.444

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5001	1.8626	2.3965	1.0903	1.0891	2.1307	2.1605
C2	1.5001		2.7890	1.4251	2.1502	2.1522	1.0962	1.0922
Cl3	1.8626	2.7890		3.2022	2.4034	2.4011	3.7581	2.9281
F4	2.3965	1.4251	3.2022		3.3472	2.5980	2.0451	2.0476
H5	1.0903	2.1502	2.4034	3.3472		1.7898	2.4488	2.5582
H6	1.0891	2.1522	2.4011	2.5980	1.7898		2.5386	3.0652
H7	2.1307	1.0962	3.7581	2.0451	2.4488	2.5386		1.7890
H8	2.1605	1.0922	2.9281	2.0476	2.5582	3.0652	1.7890

picture of Ethane, 1-chloro-2-fluoro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.994	C1	C2	H7	109.317
C1	C2	H8	111.939	C2	C1	Cl3	111.617
C2	C1	H5	111.223	C2	C1	H6	111.460
Cl3	C1	H5	105.983	Cl3	C1	H6	105.879
F4	C2	H7	107.698	F4	C2	H8	108.125
H5	C1	H6	110.418	H7	C2	H8	109.669

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.522
2	C	0.028
3	Cl	-0.019
4	F	-0.342
5	H	0.227
6	H	0.247
7	H	0.184
8	H	0.197

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

	x	y	z	Total
	1.132	3.259	0.370	3.469
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.016	2.678	1.336
y	2.678	-29.474	-0.516
z	1.336	-0.516	-29.141

Traceless
	x	y	z
x	-4.708	2.678	1.336
y	2.678	2.104	-0.516
z	1.336	-0.516	2.604

Polar
3z²-r²	5.208
x²-y²	-4.542
xy	2.678
xz	1.336
yz	-0.516

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

	x	y	z
x	5.427	1.048	-0.204
y	1.048	4.390	-0.141
z	-0.204	-0.141	3.549

<r²> (average value of r²) Å²

<r²>	119.527
(<r²>)^1/2	10.933

All results from a given calculation for CH₂FCH₂Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: HSEh1PBE/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: HSEh1PBE/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂FCH₂Cl (Ethane, 1-chloro-2-fluoro-)