CCCBDB calculation results Page

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

Conformer 1 (C2H anti)

Jump to S1C2

Energy calculated at wB97X-D/6-31G

	hartrees
Energy at 0K	-278.142639
Energy at 298.15K
HF Energy	-278.142639
Nuclear repulsion energy	123.737772

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 wB97X-D/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3117	3117	0.00	202.85	0.09	0.17
2	A_g	1572	1572	0.00	24.48	0.73	0.84
3	A_g	1478	1478	0.00	4.86	0.73	0.85
4	A_g	1118	1118	0.00	8.57	0.49	0.66
5	A_g	1031	1031	0.00	12.18	0.47	0.64
6	A_g	449	449	0.00	3.69	0.53	0.69
7	A_u	3203	3203	51.71	0.00	0.00	0.00
8	A_u	1227	1227	2.60	0.00	0.00	0.00
9	A_u	854	854	0.09	0.00	0.00	0.00
10	A_u	127	127	18.89	0.00	0.00	0.00
11	B_g	3177	3177	0.00	123.00	0.75	0.86
12	B_g	1332	1332	0.00	17.79	0.75	0.86
13	B_g	1176	1176	0.00	11.99	0.75	0.86
14	B_u	3123	3123	44.03	0.00	0.00	0.00
15	B_u	1579	1579	4.02	0.00	0.00	0.00
16	B_u	1391	1391	5.13	0.00	0.00	0.00
17	B_u	1048	1048	135.21	0.00	0.00	0.00
18	B_u	270	270	27.38	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13635.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13635.0 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 wB97X-D/6-31G

A	B	C
1.04249	0.12535	0.11689

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

Geometric Data calculated at wB97X-D/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.437	0.619	0.000
C2	-0.437	-0.619	0.000
F3	-0.437	1.754	0.000
F4	0.437	-1.754	0.000
H5	1.061	0.664	0.894
H6	1.061	0.664	-0.894
H7	-1.061	-0.664	0.894
H8	-1.061	-0.664	-0.894

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5145	1.4325	2.3727	1.0908	1.0908	2.1645	2.1645
C2	1.5145		2.3727	1.4325	2.1645	2.1645	1.0908	1.0908
F3	1.4325	2.3727		3.6151	2.0564	2.0564	2.6521	2.6521
F4	2.3727	1.4325	3.6151		2.6521	2.6521	2.0564	2.0564
H5	1.0908	2.1645	2.0564	2.6521		1.7872	2.5024	3.0750
H6	1.0908	2.1645	2.0564	2.6521	1.7872		3.0750	2.5024
H7	2.1645	1.0908	2.6521	2.0564	2.5024	3.0750		1.7872
H8	2.1645	1.0908	2.6521	2.0564	3.0750	2.5024	1.7872

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	107.213	C1	C2	H7	111.326
C1	C2	H8	111.326	C2	C1	F3	107.213
C2	C1	H5	111.326	C2	C1	H6	111.326
F3	C1	H5	108.417	F3	C1	H6	108.417
F4	C2	H7	108.417	F4	C2	H8	108.417
H5	C1	H6	110.015	H7	C2	H8	110.015

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.013
2	C	-0.013
3	F	-0.358
4	F	-0.358
5	H	0.185
6	H	0.185
7	H	0.185
8	H	0.185

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	-21.466	3.652	0.000
y	3.652	-30.475	0.000
z	0.000	0.000	-21.082

Traceless
	x	y	z
x	4.312	3.652	0.000
y	3.652	-9.201	0.000
z	0.000	0.000	4.888

Polar
3z²-r²	9.777
x²-y²	9.009
xy	3.652
xz	0.000
yz	0.000

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

	x	y	z
x	3.274	-0.156	0.000
y	-0.156	3.333	0.000
z	0.000	0.000	3.074

<r²> (average value of r²) Å²

<r²>	90.351
(<r²>)^1/2	9.505

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at wB97X-D/6-31G

	hartrees
Energy at 0K	-278.142305
Energy at 298.15K
HF Energy	-278.142305
Nuclear repulsion energy	125.695028

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 wB97X-D/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3166	3166	15.31	101.35	0.73	0.84
2	A	3105	3105	28.02	172.99	0.02	0.04
3	A	1547	1547	1.11	3.72	0.68	0.81
4	A	1460	1460	10.96	5.53	0.69	0.82
5	A	1312	1312	0.84	25.60	0.73	0.84
6	A	1147	1147	2.91	3.40	0.49	0.66
7	A	1112	1112	43.71	5.15	0.63	0.78
8	A	882	882	29.25	6.47	0.19	0.32
9	A	326	326	0.82	0.49	0.38	0.56
10	A	145	145	5.81	0.16	0.70	0.83
11	B	3179	3179	32.61	13.63	0.75	0.86
12	B	3094	3094	12.54	42.31	0.75	0.86
13	B	1549	1549	8.36	18.42	0.75	0.86
14	B	1448	1448	6.61	1.27	0.75	0.86
15	B	1255	1255	3.10	7.29	0.75	0.86
16	B	1079	1079	24.30	3.72	0.75	0.86
17	B	915	915	38.28	5.71	0.75	0.86
18	B	485	485	21.01	0.98	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13602.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13602.1 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 wB97X-D/6-31G

A	B	C
0.56033	0.16115	0.14159

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

Geometric Data calculated at wB97X-D/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.696	0.520
C2	-0.283	-0.696	0.520
F3	-0.283	1.455	-0.551
F4	0.283	-1.455	-0.551
H5	0.034	1.206	1.455
H6	1.366	0.675	0.383
H7	-0.034	-1.206	1.455
H8	-1.366	-0.675	0.383

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5028	1.4299	2.4028	1.0935	1.0915	2.1429	2.1492
C2	1.5028		2.4028	1.4299	2.1429	2.1492	1.0935	1.0915
F3	1.4299	2.4028		2.9639	2.0463	2.0494	3.3415	2.5655
F4	2.4028	1.4299	2.9639		3.3415	2.5655	2.0463	2.0494
H5	1.0935	2.1429	2.0463	3.3415		1.7900	2.4130	2.5784
H6	1.0915	2.1492	2.0494	2.5655	1.7900		2.5784	3.0475
H7	2.1429	1.0935	3.3415	2.0463	2.4130	2.5784		1.7900
H8	2.1492	1.0915	2.5655	2.0494	2.5784	3.0475	1.7900

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	110.004	C1	C2	H7	110.252
C1	C2	H8	110.875	C2	C1	F3	110.004
C2	C1	H5	110.252	C2	C1	H6	110.875
F3	C1	H5	107.626	F3	C1	H6	107.983
F4	C2	H7	107.626	F4	C2	H8	107.983
H5	C1	H6	110.017	H7	C2	H8	110.017

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.005
2	C	-0.005
3	F	-0.354
4	F	-0.354
5	H	0.168
6	H	0.191
7	H	0.168
8	H	0.191

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	3.285	3.285
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.174	2.112	0.000
y	2.112	-26.800	0.000
z	0.000	0.000	-21.930

Traceless
	x	y	z
x	3.191	2.112	0.000
y	2.112	-5.249	0.000
z	0.000	0.000	2.057

Polar
3z²-r²	4.114
x²-y²	5.627
xy	2.112
xz	0.000
yz	0.000

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

	x	y	z
x	3.156	-0.057	0.000
y	-0.057	3.305	0.000
z	0.000	0.000	3.344

<r²> (average value of r²) Å²

<r²>	81.660
(<r²>)^1/2	9.037

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

using model chemistry: wB97X-D/6-31G

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: wB97X-D/6-31G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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