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	hartrees
Energy at 0K	-276.870691
Energy at 298.15K	-276.872899
HF Energy	-276.870691
Nuclear repulsion energy	110.384002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3140	3118	0.00
2	A_g	1692	1681	0.00
3	A_g	1266	1258	0.00
4	A_g	1124	1116	0.00
5	A_g	541	537	0.00
6	A_u	871	865	68.75
7	A_u	328	325	3.08
8	B_g	778	773	0.00
9	B_u	3134	3112	14.72
10	B_u	1249	1240	17.90
11	B_u	1149	1141	277.04
12	B_u	306	303	10.05

Atom	x (Å)	y (Å)
C1	-0.333	0.576
C2	0.333	-0.576
F3	0.333	1.751
F4	-0.333	-1.751
H5	-1.419	0.670
H6	1.419	-0.670

	C1	C2	F3	F4	H5	H6
C1		1.3313	1.3505	2.3269	1.0897	2.1502
C2	1.3313		2.3269	1.3505	2.1502	1.0897
F3	1.3505	2.3269		3.5642	2.0586	2.6530
F4	2.3269	1.3505	3.5642		2.6530	2.0586
H5	1.0897	2.1502	2.0586	2.6530		3.1383
H6	2.1502	1.0897	2.6530	2.0586	3.1383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.378	C1	C2	H6	124.989
C2	C1	F3	120.378	C2	C1	H5	124.989
F3	C1	H5	114.634	F4	C2	H6	114.634

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.056
2	C	0.056
3	F	-0.147
4	F	-0.147
5	H	0.090
6	H	0.090

	x	y	z
x	3.846	-0.457	0.000
y	-0.457	5.076	0.000
z	0.000	0.000	2.431

<r²>	81.300
(<r²>)^1/2	9.017

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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