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 wB97X-D/aug-cc-pVDZ

	hartrees
Energy at 0K	-278.246634
Energy at 298.15K
HF Energy	-278.246634
Nuclear repulsion energy	125.216527

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/aug-cc-pVDZ

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	3080	2948	0.00	243.66	0.05	0.10
2	A_g	1502	1437	0.00	6.48	0.75	0.85
3	A_g	1438	1377	0.00	2.52	0.45	0.62
4	A_g	1102	1055	0.00	6.84	0.43	0.60
5	A_g	1060	1015	0.00	9.72	0.36	0.53
6	A_g	459	439	0.00	2.46	0.36	0.53
7	A_u	3159	3024	40.54	0.00	0.00	0.00
8	A_u	1226	1174	4.47	0.00	0.00	0.00
9	A_u	815	780	0.03	0.00	0.00	0.00
10	A_u	115	110	13.45	0.00	0.00	0.00
11	B_g	3136	3002	0.00	103.97	0.75	0.86
12	B_g	1290	1235	0.00	6.55	0.75	0.86
13	B_g	1166	1116	0.00	1.16	0.75	0.86
14	B_u	3084	2952	56.74	0.00	0.00	0.00
15	B_u	1503	1439	5.13	0.00	0.00	0.00
16	B_u	1341	1284	5.02	0.00	0.00	0.00
17	B_u	1069	1023	228.04	0.00	0.00	0.00
18	B_u	286	274	20.15	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13414.3 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 12841.5 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 wB97X-D/aug-cc-pVDZ

A	B	C
1.05834	0.12845	0.11985

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.427	0.627	0.000
C2	-0.427	-0.627	0.000
F3	-0.427	1.729	0.000
F4	0.427	-1.729	0.000
H5	1.056	0.679	0.899
H6	1.056	0.679	-0.899
H7	-1.056	-0.679	0.899
H8	-1.056	-0.679	-0.899

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5173	1.3941	2.3557	1.0979	1.0979	2.1708	2.1708
C2	1.5173		2.3557	1.3941	2.1708	2.1708	1.0979	1.0979
F3	1.3941	2.3557		3.5614	2.0267	2.0267	2.6459	2.6459
F4	2.3557	1.3941	3.5614		2.6459	2.6459	2.0267	2.0267
H5	1.0979	2.1708	2.0267	2.6459		1.7975	2.5104	3.0876
H6	1.0979	2.1708	2.0267	2.6459	1.7975		3.0876	2.5104
H7	2.1708	1.0979	2.6459	2.0267	2.5104	3.0876		1.7975
H8	2.1708	1.0979	2.6459	2.0267	3.0876	2.5104	1.7975

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	107.947	C1	C2	H7	111.195
C1	C2	H8	111.195	C2	C1	F3	107.947
C2	C1	H5	111.195	C2	C1	H6	111.195
F3	C1	H5	108.251	F3	C1	H6	108.251
F4	C2	H7	108.251	F4	C2	H8	108.251
H5	C1	H6	109.889	H7	C2	H8	109.889

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.786
2	C	0.786
3	F	-0.432
4	F	-0.432
5	H	-0.177
6	H	-0.177
7	H	-0.177
8	H	-0.177

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	-22.197	3.289	0.000
y	3.289	-29.588	0.000
z	0.000	0.000	-21.519

Traceless
	x	y	z
x	3.357	3.289	0.000
y	3.289	-7.730	0.000
z	0.000	0.000	4.373

Polar
3z²-r²	8.747
x²-y²	7.391
xy	3.289
xz	0.000
yz	0.000

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

	x	y	z
x	4.361	-0.083	0.000
y	-0.083	4.608	0.000
z	0.000	0.000	3.993

<r²> (average value of r²) Å²

<r²>	88.779
(<r²>)^1/2	9.422

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVDZ

	hartrees
Energy at 0K	-278.248122
Energy at 298.15K
HF Energy	-278.248122
Nuclear repulsion energy	127.213701

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/aug-cc-pVDZ

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	3128	2995	10.78	84.07	0.72	0.84
2	A	3070	2939	39.66	226.08	0.01	0.03
3	A	1471	1408	2.36	1.12	0.75	0.86
4	A	1431	1370	10.22	1.30	0.20	0.33
5	A	1299	1243	4.08	7.94	0.66	0.80
6	A	1127	1079	25.88	1.90	0.57	0.72
7	A	1119	1071	68.68	3.06	0.29	0.45
8	A	876	839	27.16	6.07	0.14	0.25
9	A	325	311	0.44	0.40	0.32	0.48
10	A	150	143	3.84	0.14	0.75	0.86
11	B	3140	3005	30.48	11.98	0.75	0.86
12	B	3060	2930	9.27	30.87	0.75	0.86
13	B	1467	1405	10.36	6.16	0.75	0.86
14	B	1381	1322	6.04	0.02	0.75	0.86
15	B	1252	1198	7.19	2.06	0.75	0.86
16	B	1084	1038	61.76	3.81	0.75	0.86
17	B	899	861	44.65	2.56	0.75	0.86
18	B	498	477	16.98	0.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13388.0 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 12816.4 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/aug-cc-pVDZ

A	B	C
0.57858	0.16481	0.14460

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

Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.703	0.510
C2	-0.268	-0.703	0.510
F3	-0.268	1.436	-0.545
F4	0.268	-1.436	-0.545
H5	-0.016	1.204	1.447
H6	1.361	0.706	0.400
H7	0.016	-1.204	1.447
H8	-1.361	-0.706	0.400

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5044	1.3918	2.3842	1.1003	1.0985	2.1399	2.1570
C2	1.5044		2.3842	1.3918	2.1399	2.1570	1.1003	1.0985
F3	1.3918	2.3842		2.9209	2.0210	2.0198	3.3192	2.5834
F4	2.3842	1.3918	2.9209		3.3192	2.5834	2.0210	2.0198
H5	1.1003	2.1399	2.0210	3.3192		1.8002	2.4089	2.5609
H6	1.0985	2.1570	2.0198	2.5834	1.8002		2.5609	3.0671
H7	2.1399	1.1003	3.3192	2.0210	2.4089	2.5609		1.8002
H8	2.1570	1.0985	2.5834	2.0198	2.5609	3.0671	1.8002

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	110.754	C1	C2	H7	109.506
C1	C2	H8	110.975	C2	C1	F3	110.754
C2	C1	H5	109.506	C2	C1	H6	110.975
F3	C1	H5	107.804	F3	C1	H6	107.823
F4	C2	H7	107.804	F4	C2	H8	107.823
H5	C1	H6	109.913	H7	C2	H8	109.913

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.808
2	C	0.808
3	F	-0.432
4	F	-0.432
5	H	-0.187
6	H	-0.190
7	H	-0.187
8	H	-0.190

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	2.800	2.800
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.757	1.786	0.000
y	1.786	-26.437	0.000
z	0.000	0.000	-22.501

Traceless
	x	y	z
x	2.711	1.786	0.000
y	1.786	-4.308	0.000
z	0.000	0.000	1.596

Polar
3z²-r²	3.193
x²-y²	4.680
xy	1.786
xz	0.000
yz	0.000

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

	x	y	z
x	4.153	0.025	0.000
y	0.025	4.538	0.000
z	0.000	0.000	4.356

<r²> (average value of r²) Å²

<r²>	80.472
(<r²>)^1/2	8.971

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

using model chemistry: wB97X-D/aug-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: wB97X-D/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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