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	hartrees
Energy at 0K	-277.053999
Energy at 298.15K	-277.056182
HF Energy	-277.053999
Nuclear repulsion energy	108.168132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3286	3159	0.00
2	A_g	1730	1663	0.00
3	A_g	1312	1261	0.00
4	A_g	1069	1027	0.00
5	A_g	522	502	0.00
6	A_u	944	907	112.24
7	A_u	317	305	8.94
8	B_g	829	797	0.00
9	B_u	3278	3151	16.14
10	B_u	1278	1229	1.35
11	B_u	1099	1057	235.17
12	B_u	301	290	17.18

Atom	x (Å)	y (Å)
C1	-0.344	0.574
C2	0.344	-0.574
F3	0.344	1.789
F4	-0.344	-1.789
H5	-1.423	0.677
H6	1.423	-0.677

	C1	C2	F3	F4	H5	H6
C1		1.3377	1.3967	2.3631	1.0840	2.1646
C2	1.3377		2.3631	1.3967	2.1646	1.0840
F3	1.3967	2.3631		3.6442	2.0878	2.6920
F4	2.3631	1.3967	3.6442		2.6920	2.0878
H5	1.0840	2.1646	2.0878	2.6920		3.1514
H6	2.1646	1.0840	2.6920	2.0878	3.1514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	119.570	C1	C2	H6	126.398
C2	C1	F3	119.570	C2	C1	H5	126.398
F3	C1	H5	114.033	F4	C2	H6	114.033

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

using model chemistry: B3LYP/SDD

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	-0.009
2	C	-0.009
3	F	-0.225
4	F	-0.225
5	H	0.234
6	H	0.234

	x	y	z
x	2.968	-0.456	0.000
y	-0.456	4.683	0.000
z	0.000	0.000	1.538

<r²>	84.478
(<r²>)^1/2	9.191

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

using model chemistry: B3LYP/SDD

States and conformations

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