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 PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-277.993945
Energy at 298.15K
HF Energy	-277.993945
Nuclear repulsion energy	124.569577

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2961	2944	0.00
2	A_g	1436	1428	0.00
3	A_g	1388	1380	0.00
4	A_g	1061	1055	0.00
5	A_g	1039	1033	0.00
6	A_g	443	441	0.00
7	A_u	3032	3014	69.08
8	A_u	1170	1163	2.00
9	A_u	790	786	0.03
10	A_u	113	112	10.14
11	B_g	3005	2988	0.00
12	B_g	1242	1235	0.00
13	B_g	1125	1119	0.00
14	B_u	2966	2948	71.28
15	B_u	1447	1439	1.00
16	B_u	1295	1288	12.91
17	B_u	1056	1050	183.22
18	B_u	259	258	15.27

Unscaled Zero Point Vibrational Energy (zpe) 12914.4 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 12839.5 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 PBEPBE/cc-pVDZ

A	B	C
1.05333	0.12690	0.11849

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.632	0.000
C2	-0.425	-0.632	0.000
F3	-0.425	1.740	0.000
F4	0.425	-1.740	0.000
H5	1.072	0.665	0.904
H6	1.072	0.665	-0.904
H7	-1.072	-0.665	0.904
H8	-1.072	-0.665	-0.904

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5230	1.3961	2.3725	1.1120	1.1120	2.1769	2.1769
C2	1.5230		2.3725	1.3961	2.1769	2.1769	1.1120	1.1120
F3	1.3961	2.3725		3.5828	2.0521	2.0521	2.6501	2.6501
F4	2.3725	1.3961	3.5828		2.6501	2.6501	2.0521	2.0521
H5	1.1120	2.1769	2.0521	2.6501		1.8077	2.5227	3.1035
H6	1.1120	2.1769	2.0521	2.6501	1.8077		3.1035	2.5227
H7	2.1769	1.1120	2.6501	2.0521	2.5227	3.1035		1.8077
H8	2.1769	1.1120	2.6501	2.0521	3.1035	2.5227	1.8077

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	108.651	C1	C2	H7	110.440
C1	C2	H8	110.440	C2	C1	F3	108.651
C2	C1	H5	110.440	C2	C1	H6	110.440
F3	C1	H5	109.278	F3	C1	H6	109.278
F4	C2	H7	109.278	F4	C2	H8	109.278
H5	C1	H6	108.735	H7	C2	H8	108.735

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.143
2	C	0.143
3	F	-0.216
4	F	-0.216
5	H	0.036
6	H	0.036
7	H	0.036
8	H	0.036

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	-21.868	2.294	0.000
y	2.294	-28.014	0.000
z	0.000	0.000	-21.592

Traceless
	x	y	z
x	2.935	2.294	0.000
y	2.294	-6.284	0.000
z	0.000	0.000	3.349

Polar
3z²-r²	6.698
x²-y²	6.146
xy	2.294
xz	0.000
yz	0.000

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

	x	y	z
x	3.788	0.070	0.000
y	0.070	3.737	0.000
z	0.000	0.000	3.528

<r²> (average value of r²) Å²

<r²>	89.234
(<r²>)^1/2	9.446

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-277.995238
Energy at 298.15K
HF Energy	-277.995238
Nuclear repulsion energy	126.540611

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2998	2980	21.02
2	A	2951	2934	42.88
3	A	1411	1402	1.42
4	A	1374	1366	17.25
5	A	1248	1241	1.28
6	A	1089	1083	78.90
7	A	1082	1076	1.70
8	A	849	844	23.18
9	A	310	308	0.30
10	A	144	144	2.78
11	B	3012	2994	51.47
12	B	2938	2921	15.17
13	B	1404	1396	8.03
14	B	1337	1330	11.01
15	B	1204	1197	5.11
16	B	1054	1048	50.48
17	B	872	867	34.20
18	B	469	466	12.79

Unscaled Zero Point Vibrational Energy (zpe) 12872.6 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 12797.9 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 PBEPBE/cc-pVDZ

A	B	C
0.57438	0.16282	0.14294

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.267	0.706	0.508
C2	-0.267	-0.706	0.508
F3	-0.267	1.446	-0.547
F4	0.267	-1.446	-0.547
H5	-0.003	1.201	1.468
H6	1.376	0.694	0.407
H7	0.003	-1.201	1.468
H8	-1.376	-0.694	0.407

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5102	1.3947	2.3964	1.1144	1.1127	2.1521	2.1608
C2	1.5102		2.3964	1.3947	2.1521	2.1608	1.1144	1.1127
F3	1.3947	2.3964		2.9409	2.0471	2.0436	3.3381	2.5916
F4	2.3964	1.3947	2.9409		3.3381	2.5916	2.0471	2.0436
H5	1.1144	2.1521	2.0471	3.3381		1.8124	2.4029	2.5690
H6	1.1127	2.1608	2.0436	2.5916	1.8124		2.5690	3.0812
H7	2.1521	1.1144	3.3381	2.0471	2.4029	2.5690		1.8124
H8	2.1608	1.1127	2.5916	2.0436	2.5690	3.0812	1.8124

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	111.109	C1	C2	H7	109.242
C1	C2	H8	110.016	C2	C1	F3	111.109
C2	C1	H5	109.242	C2	C1	H6	110.016
F3	C1	H5	108.833	F3	C1	H6	108.661
F4	C2	H7	108.833	F4	C2	H8	108.661
H5	C1	H6	108.940	H7	C2	H8	108.940

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.152
2	C	0.152
3	F	-0.214
4	F	-0.214
5	H	0.023
6	H	0.038
7	H	0.023
8	H	0.038

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	2.271	2.271
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.649	1.314	0.000
y	1.314	-25.646	0.000
z	0.000	0.000	-22.069

Traceless
	x	y	z
x	2.209	1.314	0.000
y	1.314	-3.786	0.000
z	0.000	0.000	1.578

Polar
3z²-r²	3.155
x²-y²	3.997
xy	1.314
xz	0.000
yz	0.000

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

	x	y	z
x	3.651	0.097	0.000
y	0.097	3.878	0.000
z	0.000	0.000	3.706

<r²> (average value of r²) Å²

<r²>	80.954
(<r²>)^1/2	8.997

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

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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