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 B3LYP/LANL2DZ

	hartrees
Energy at 0K	-278.298178
Energy at 298.15K
HF Energy	-278.298178
Nuclear repulsion energy	122.398957

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3109	2988	0.00
2	A_g	1526	1467	0.00
3	A_g	1436	1380	0.00
4	A_g	1101	1058	0.00
5	A_g	969	931	0.00
6	A_g	430	413	0.00
7	A_u	3199	3075	56.01
8	A_u	1191	1145	3.84
9	A_u	848	816	1.39
10	A_u	105	101	21.28
11	B_g	3174	3050	0.00
12	B_g	1293	1243	0.00
13	B_g	1145	1100	0.00
14	B_u	3114	2994	60.62
15	B_u	1530	1471	8.84
16	B_u	1370	1317	2.04
17	B_u	985	947	148.89
18	B_u	265	254	29.56

Unscaled Zero Point Vibrational Energy (zpe) 13394.4 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 12874.7 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 B3LYP/LANL2DZ

A	B	C
1.02359	0.12250	0.11424

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.443	0.621	0.000
C2	-0.443	-0.621	0.000
F3	-0.443	1.775	0.000
F4	0.443	-1.775	0.000
H5	1.063	0.679	0.900
H6	1.063	0.679	-0.900
H7	-1.063	-0.679	0.900
H8	-1.063	-0.679	-0.900

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5257	1.4553	2.3959	1.0942	1.0942	2.1838	2.1838
C2	1.5257		2.3959	1.4553	2.1838	2.1838	1.0942	1.0942
F3	1.4553	2.3959		3.6590	2.0687	2.0687	2.6864	2.6864
F4	2.3959	1.4553	3.6590		2.6864	2.6864	2.0687	2.0687
H5	1.0942	2.1838	2.0687	2.6864		1.7994	2.5232	3.0991
H6	1.0942	2.1838	2.0687	2.6864	1.7994		3.0991	2.5232
H7	2.1838	1.0942	2.6864	2.0687	2.5232	3.0991		1.7994
H8	2.1838	1.0942	2.6864	2.0687	3.0991	2.5232	1.7994

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	106.951	C1	C2	H7	111.874
C1	C2	H8	111.874	C2	C1	F3	106.951
C2	C1	H5	111.874	C2	C1	H6	111.874
F3	C1	H5	107.631	F3	C1	H6	107.631
F4	C2	H7	107.631	F4	C2	H8	107.631
H5	C1	H6	110.624	H7	C2	H8	110.624

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.141
2	C	-0.141
3	F	-0.282
4	F	-0.282
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	-21.548	4.119	0.000
y	4.119	-31.661	0.000
z	0.000	0.000	-21.074

Traceless
	x	y	z
x	4.820	4.119	0.000
y	4.119	-10.350	0.000
z	0.000	0.000	5.531

Polar
3z²-r²	11.062
x²-y²	10.113
xy	4.119
xz	0.000
yz	0.000

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

	x	y	z
x	3.168	-0.228	0.000
y	-0.228	3.524	0.000
z	0.000	0.000	2.880

<r²> (average value of r²) Å²

<r²>	92.300
(<r²>)^1/2	9.607

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-278.298850
Energy at 298.15K
HF Energy	-278.298850
Nuclear repulsion energy	124.301995

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3039	18.57
2	A	3096	2976	45.85
3	A	1493	1435	2.70
4	A	1427	1372	6.10
5	A	1272	1223	1.92
6	A	1121	1077	3.75
7	A	1070	1029	44.05
8	A	845	812	29.28
9	A	320	308	1.09
10	A	142	136	7.40
11	B	3172	3049	35.05
12	B	3084	2964	13.52
13	B	1492	1434	14.50
14	B	1411	1357	5.12
15	B	1218	1170	4.19
16	B	1045	1005	29.14
17	B	880	846	47.31
18	B	469	451	21.25

Unscaled Zero Point Vibrational Energy (zpe) 13358.8 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 12840.5 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 B3LYP/LANL2DZ

A	B	C
0.55774	0.15540	0.13785

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.296	0.697	0.519
C2	-0.296	-0.697	0.519
F3	-0.296	1.484	-0.546
F4	0.296	-1.484	-0.546
H5	0.067	1.214	1.460
H6	1.376	0.669	0.344
H7	-0.067	-1.214	1.460
H8	-1.376	-0.669	0.344

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5138	1.4508	2.4275	1.0974	1.0951	2.1607	2.1662
C2	1.5138		2.4275	1.4508	2.1607	2.1662	1.0974	1.0951
F3	1.4508	2.4275		3.0268	2.0564	2.0622	3.3702	2.5691
F4	2.4275	1.4508	3.0268		3.3702	2.5691	2.0564	2.0622
H5	1.0974	2.1607	2.0564	3.3702		1.8038	2.4324	2.6222
H6	1.0951	2.1662	2.0622	2.5691	1.8038		2.6222	3.0609
H7	2.1607	1.0974	3.3702	2.0564	2.4324	2.6222		1.8038
H8	2.1662	1.0951	2.5691	2.0622	2.6222	3.0609	1.8038

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	109.913	C1	C2	H7	110.666
C1	C2	H8	111.244	C2	C1	F3	109.913
C2	C1	H5	110.666	C2	C1	H6	111.244
F3	C1	H5	106.783	F3	C1	H6	107.365
F4	C2	H7	106.783	F4	C2	H8	107.365
H5	C1	H6	110.715	H7	C2	H8	110.715

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.133
2	C	-0.133
3	F	-0.275
4	F	-0.275
5	H	0.188
6	H	0.221
7	H	0.188
8	H	0.221

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	3.577	3.577
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.210	2.415	0.000
y	2.415	-27.669	0.000
z	0.000	0.000	-21.993

Traceless
	x	y	z
x	3.621	2.415	0.000
y	2.415	-6.068	0.000
z	0.000	0.000	2.447

Polar
3z²-r²	4.895
x²-y²	6.459
xy	2.415
xz	0.000
yz	0.000

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

	x	y	z
x	3.015	-0.069	0.000
y	-0.069	3.374	0.000
z	0.000	0.000	3.237

<r²> (average value of r²) Å²

<r²>	83.608
(<r²>)^1/2	9.144

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

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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