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	hartrees
Energy at 0K	-277.176732
Energy at 298.15K	-277.179012
HF Energy	-277.176732
Nuclear repulsion energy	111.040636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3226	3105	0.00
2	A_g	1749	1684	0.00
3	A_g	1313	1264	0.00
4	A_g	1148	1105	0.00
5	A_g	557	536	0.00
6	A_u	913	879	73.93
7	A_u	337	325	4.02
8	B_g	833	802	0.00
9	B_u	3220	3099	13.33
10	B_u	1299	1250	14.83
11	B_u	1166	1123	317.05
12	B_u	320	308	12.17

Atom	x (Å)	y (Å)
C1	-0.330	0.573
C2	0.330	-0.573
F3	0.330	1.742
F4	-0.330	-1.742
H5	-1.406	0.667
H6	1.406	-0.667

	C1	C2	F3	F4	H5	H6
C1		1.3220	1.3422	2.3150	1.0807	2.1332
C2	1.3220		2.3150	1.3422	2.1332	1.0807
F3	1.3422	2.3150		3.5459	2.0419	2.6386
F4	2.3150	1.3422	3.5459		2.6386	2.0419
H5	1.0807	2.1332	2.0419	2.6386		3.1127
H6	2.1332	1.0807	2.6386	2.0419	3.1127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.669	C1	C2	H6	124.898
C2	C1	F3	120.669	C2	C1	H5	124.898
F3	C1	H5	114.433	F4	C2	H6	114.433

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

using model chemistry: B3LYP/Def2TZVPP

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	0.085
2	C	0.085
3	F	-0.201
4	F	-0.201
5	H	0.116
6	H	0.116

	x	y	z
x	3.763	-0.467	0.000
y	-0.467	5.006	0.000
z	0.000	0.000	2.681

<r²>	80.652
(<r²>)^1/2	8.981

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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