CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H anti	¹A_g
1	2	yes	C2 gauche	¹A

Conformer 1 (C2H anti)

Jump to S1C2

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-278.292484
Energy at 298.15K
HF Energy	-278.292484
Nuclear repulsion energy	126.014694

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3084	2943	0.00
2	A_g	1537	1467	0.00
3	A_g	1484	1416	0.00
4	A_g	1107	1056	0.00
5	A_g	1091	1042	0.00
6	A_g	465	443	0.00
7	A_u	3157	3013	71.39
8	A_u	1257	1200	4.00
9	A_u	827	789	0.04
10	A_u	128	122	13.51
11	B_g	3129	2987	0.00
12	B_g	1321	1261	0.00
13	B_g	1195	1141	0.00
14	B_u	3089	2948	72.68
15	B_u	1547	1477	2.94
16	B_u	1383	1320	12.16
17	B_u	1103	1052	214.42
18	B_u	280	267	19.68

Unscaled Zero Point Vibrational Energy (zpe) 13591.4 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 12971.6 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 mPW1PW91/6-311G*

A	B	C
1.07669	0.12977	0.12114

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.626	0.000
C2	-0.422	-0.626	0.000
F3	-0.422	1.720	0.000
F4	0.422	-1.720	0.000
H5	1.052	0.670	0.891
H6	1.052	0.670	-0.891
H7	-1.052	-0.670	0.891
H8	-1.052	-0.670	-0.891

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5107	1.3815	2.3467	1.0920	1.0920	2.1555	2.1555
C2	1.5107		2.3467	1.3815	2.1555	2.1555	1.0920	1.0920
F3	1.3815	2.3467		3.5424	2.0172	2.0172	2.6273	2.6273
F4	2.3467	1.3815	3.5424		2.6273	2.6273	2.0172	2.0172
H5	1.0920	2.1555	2.0172	2.6273		1.7821	2.4938	3.0651
H6	1.0920	2.1555	2.0172	2.6273	1.7821		3.0651	2.4938
H7	2.1555	1.0920	2.6273	2.0172	2.4938	3.0651		1.7821
H8	2.1555	1.0920	2.6273	2.0172	3.0651	2.4938	1.7821

picture of 1,2-difluoroethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.379	C1	C2	H7	110.800
C1	C2	H8	110.800	C2	C1	F3	108.379
C2	C1	H5	110.800	C2	C1	H6	110.800
F3	C1	H5	108.716	F3	C1	H6	108.716
F4	C2	H7	108.716	F4	C2	H8	108.716
H5	C1	H6	109.374	H7	C2	H8	109.374

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.153
2	C	-0.153
3	F	-0.271
4	F	-0.271
5	H	0.212
6	H	0.212
7	H	0.212
8	H	0.212

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.878	2.820	0.000
y	2.820	-28.974	0.000
z	0.000	0.000	-21.288

Traceless
	x	y	z
x	3.253	2.820	0.000
y	2.820	-7.391	0.000
z	0.000	0.000	4.138

Polar
3z²-r²	8.275
x²-y²	7.096
xy	2.820
xz	0.000
yz	0.000

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

	x	y	z
x	3.587	0.044	0.000
y	0.044	3.542	0.000
z	0.000	0.000	3.337

<r²> (average value of r²) Å²

<r²>	87.729
(<r²>)^1/2	9.366

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-278.293231
Energy at 298.15K
HF Energy	-278.293231
Nuclear repulsion energy	128.062353

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	2981	23.33
2	A	3077	2936	40.71
3	A	1513	1444	0.00
4	A	1465	1399	18.09
5	A	1327	1267	2.42
6	A	1148	1096	10.13
7	A	1138	1086	82.48
8	A	887	847	26.52
9	A	328	313	0.33
10	A	152	145	3.77
11	B	3137	2994	52.86
12	B	3065	2925	16.68
13	B	1511	1442	9.38
14	B	1426	1361	10.60
15	B	1282	1224	5.52
16	B	1112	1061	53.50
17	B	918	876	43.40
18	B	498	475	16.18

Unscaled Zero Point Vibrational Energy (zpe) 13554.1 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 12936.0 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 mPW1PW91/6-311G*

A	B	C
0.58582	0.16713	0.14652

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.265	0.701	0.506
C2	-0.265	-0.701	0.506
F3	-0.265	1.425	-0.542
F4	0.265	-1.425	-0.542
H5	-0.010	1.201	1.440
H6	1.353	0.697	0.402
H7	0.010	-1.201	1.440
H8	-1.353	-0.697	0.402

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4990	1.3798	2.3703	1.0944	1.0927	2.1341	2.1409
C2	1.4990		2.3703	1.3798	2.1341	2.1409	1.0944	1.0927
F3	1.3798	2.3703		2.8986	2.0110	2.0096	3.3013	2.5647
F4	2.3703	1.3798	2.8986		3.3013	2.5647	2.0110	2.0096
H5	1.0944	2.1341	2.0110	3.3013		1.7856	2.4018	2.5461
H6	1.0927	2.1409	2.0096	2.5647	1.7856		2.5461	3.0437
H7	2.1341	1.0944	3.3013	2.0110	2.4018	2.5461		1.7856
H8	2.1409	1.0927	2.5647	2.0096	2.5461	3.0437	1.7856

picture of 1,2-difluoroethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.780	C1	C2	H7	109.770
C1	C2	H8	110.410	C2	C1	F3	110.780
C2	C1	H5	109.770	C2	C1	H6	110.410
F3	C1	H5	108.190	F3	C1	H6	108.180
F4	C2	H7	108.190	F4	C2	H8	108.180
H5	C1	H6	109.459	H7	C2	H8	109.459

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.147
2	C	-0.147
3	F	-0.267
4	F	-0.267
5	H	0.199
6	H	0.215
7	H	0.199
8	H	0.215

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

	x	y	z	Total
	0.000	0.000	2.682	2.682
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.480	1.528	0.000
y	1.528	-26.059	0.000
z	0.000	0.000	-22.052

Traceless
	x	y	z
x	2.575	1.528	0.000
y	1.528	-4.293	0.000
z	0.000	0.000	1.718

Polar
3z²-r²	3.435
x²-y²	4.579
xy	1.528
xz	0.000
yz	0.000

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

	x	y	z
x	3.458	0.067	0.000
y	0.067	3.619	0.000
z	0.000	0.000	3.500

<r²> (average value of r²) Å²

<r²>	79.388
(<r²>)^1/2	8.910

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)

using model chemistry: mPW1PW91/6-311G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 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 C2H4F2 (1,2-difluoroethane)

using model chemistry: mPW1PW91/6-311G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)