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	hartrees
Energy at 0K	-276.759158
Energy at 298.15K	-276.761442
HF Energy	-276.759158
Nuclear repulsion energy	111.219051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3269	3107	0.00
2	A_g	1806	1717	0.00
3	A_g	1319	1254	0.00
4	A_g	1196	1136	0.00
5	A_g	564	536	0.00
6	A_u	932	886	59.07
7	A_u	346	329	5.09
8	B_g	817	777	0.00
9	B_u	3261	3099	14.15
10	B_u	1325	1259	51.96
11	B_u	1224	1163	250.17
12	B_u	316	300	11.33

Atom	x (Å)	y (Å)
C1	-0.330	0.574
C2	0.330	-0.574
F3	0.330	1.737
F4	-0.330	-1.737
H5	-1.411	0.666
H6	1.411	-0.666

	C1	C2	F3	F4	H5	H6
C1		1.3248	1.3376	2.3115	1.0846	2.1379
C2	1.3248		2.3115	1.3376	2.1379	1.0846
F3	1.3376	2.3115		3.5369	2.0443	2.6353
F4	2.3115	1.3376	3.5369		2.6353	2.0443
H5	1.0846	2.1379	2.0443	2.6353		3.1207
H6	2.1379	1.0846	2.6353	2.0443	3.1207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.504	C1	C2	H6	124.771
C2	C1	F3	120.504	C2	C1	H5	124.771
F3	C1	H5	114.725	F4	C2	H6	114.725

All results from a given calculation for C₂H₂F₂ (Ethene, 1,2-difluoro-, (E)-)

using model chemistry: PBE1PBE/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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
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Number	Element	Mulliken
1	C	0.082
2	C	0.082
3	F	-0.267
4	F	-0.267
5	H	0.185
6	H	0.185

	x	y	z
x	3.293	-0.527	0.000
y	-0.527	4.433	0.000
z	0.000	0.000	1.661

<r²>	79.941
(<r²>)^1/2	8.941

All results from a given calculation for C2H2F2 (Ethene, 1,2-difluoro-, (E)-)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₂H₂F₂ (Ethene, 1,2-difluoro-, (E)-)