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 B3PW91/6-31G**

	hartrees
Energy at 0K	-638.536717
Energy at 298.15K	-638.541593
HF Energy	-638.536717
Nuclear repulsion energy	156.859511

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	2985	15.84
2	A'	3067	2939	23.07
3	A'	1530	1466	1.02
4	A'	1501	1439	5.57
5	A'	1431	1372	4.79
6	A'	1290	1237	12.03
7	A'	1099	1053	106.96
8	A'	1081	1036	3.52
9	A'	784	751	46.30
10	A'	383	367	1.99
11	A'	240	230	11.65
12	A"	3185	3053	8.89
13	A"	3123	2993	23.31
14	A"	1304	1250	0.00
15	A"	1225	1174	1.01
16	A"	1072	1028	2.71
17	A"	797	764	1.11
18	A"	131	126	9.02

Unscaled Zero Point Vibrational Energy (zpe) 13179.8 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 12631.5 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 B3PW91/6-31G**

A	B	C
1.00747	0.07939	0.07571

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.608	0.000
C2	0.999	-0.533	0.000
Cl3	-1.671	-0.043	0.000
F4	2.269	0.015	0.000
H5	0.117	1.229	0.890
H6	0.117	1.229	-0.890
H7	0.876	-1.157	0.892
H8	0.876	-1.157	-0.892

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5169	1.7935	2.3457	1.0911	1.0911	2.1632	2.1632
C2	1.5169		2.7147	1.3832	2.1619	2.1619	1.0955	1.0955
Cl3	1.7935	2.7147		3.9408	2.3678	2.3678	2.9195	2.9195
F4	2.3457	1.3832	3.9408		2.6265	2.6265	2.0273	2.0273
H5	1.0911	2.1619	2.3678	2.6265		1.7800	2.5035	3.0729
H6	1.0911	2.1619	2.3678	2.6265	1.7800		3.0729	2.5035
H7	2.1632	1.0955	2.9195	2.0273	2.5035	3.0729		1.7838
H8	2.1632	1.0955	2.9195	2.0273	3.0729	2.5035	1.7838

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	107.873	C1	C2	H7	110.765
C1	C2	H8	110.765	C2	C1	Cl3	109.899
C2	C1	H5	110.922	C2	C1	H6	110.922
Cl3	C1	H5	107.844	Cl3	C1	H6	107.844
F4	C2	H7	109.197	F4	C2	H8	109.197
H5	C1	H6	109.309	H7	C2	H8	109.011

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.390
2	C	0.104
3	Cl	-0.068
4	F	-0.313
5	H	0.195
6	H	0.195
7	H	0.138
8	H	0.138

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

	x	y	z	Total
	0.362	0.105	0.000	0.377
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.821	-0.557	0.000
y	-0.557	-28.559	0.000
z	0.000	0.000	-29.246

Traceless
	x	y	z
x	-7.919	-0.557	0.000
y	-0.557	4.475	0.000
z	0.000	0.000	3.444

Polar
3z²-r²	6.888
x²-y²	-8.262
xy	-0.557
xz	0.000
yz	0.000

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

	x	y	z
x	6.001	0.349	0.000
y	0.349	4.234	0.000
z	0.000	0.000	3.912

<r²> (average value of r²) Å²

<r²>	133.900
(<r²>)^1/2	11.572

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-638.536135
Energy at 298.15K	-638.541118
HF Energy	-638.536135
Nuclear repulsion energy	160.820953

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3042	6.17
2	A	3110	2981	33.22
3	A	3101	2972	6.69
4	A	3040	2914	31.95
5	A	1512	1449	2.88
6	A	1473	1412	10.95
7	A	1435	1376	15.47
8	A	1342	1286	30.58
9	A	1282	1229	0.47
10	A	1232	1180	4.58
11	A	1134	1087	68.31
12	A	1076	1031	14.44
13	A	979	939	6.27
14	A	864	828	6.28
15	A	689	660	30.65
16	A	466	446	12.51
17	A	285	274	0.94
18	A	132	127	1.88

Unscaled Zero Point Vibrational Energy (zpe) 13162.9 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 12615.3 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 B3PW91/6-31G**

A	B	C
0.45388	0.10869	0.09502

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.085	0.843	-0.292
C2	1.209	0.411	0.355
Cl3	-1.436	-0.284	0.065
F4	1.665	-0.764	-0.200
H5	-0.377	1.829	0.075
H6	0.025	0.879	-1.377
H7	1.960	1.196	0.186
H8	1.080	0.270	1.434

Atom - Atom Distances (Å)

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5097	1.7952	2.3770	1.0925	1.0916	2.1289	2.1596
C2	1.5097		2.7508	1.3771	2.1461	2.1505	1.0992	1.0958
Cl3	1.7952	2.7508		3.1494	2.3635	2.3593	3.7065	2.9181
F4	2.3770	1.3771	3.1494		3.3120	2.6034	2.0197	2.0202
H5	1.0925	2.1461	2.3635	3.3120		1.7814	2.4233	2.5300
H6	1.0916	2.1505	2.3593	2.6034	1.7814		2.5079	3.0644
H7	2.1289	1.0992	3.7065	2.0197	2.4233	2.5079		1.7858
H8	2.1596	1.0958	2.9181	2.0202	2.5300	3.0644	1.7858

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	110.769	C1	C2	H7	108.355
C1	C2	H8	110.964	C2	C1	Cl3	112.395
C2	C1	H5	110.087	C2	C1	H6	110.498
Cl3	C1	H5	107.350	Cl3	C1	H6	107.096
F4	C2	H7	108.775	F4	C2	H8	109.029
H5	C1	H6	109.295	H7	C2	H8	108.901

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.383
2	C	0.103
3	Cl	-0.062
4	F	-0.303
5	H	0.181
6	H	0.197
7	H	0.127
8	H	0.140

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

	x	y	z	Total
	1.005	2.583	0.231	2.781
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.801	2.096	0.926
y	2.096	-29.023	-0.426
z	0.926	-0.426	-29.092

Traceless
	x	y	z
x	-3.744	2.096	0.926
y	2.096	1.923	-0.426
z	0.926	-0.426	1.820

Polar
3z²-r²	3.641
x²-y²	-3.778
xy	2.096
xz	0.926
yz	-0.426

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

	x	y	z
x	5.605	0.879	-0.100
y	0.879	4.626	-0.146
z	-0.100	-0.146	4.017

<r²> (average value of r²) Å²

<r²>	116.130
(<r²>)^1/2	10.776

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

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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