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	hartrees
Energy at 0K	-277.052547
Energy at 298.15K	-277.054844
HF Energy	-277.052547
Nuclear repulsion energy	111.348032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3223	3099	0.00
2	A_g	1763	1695	0.00
3	A_g	1310	1260	0.00
4	A_g	1168	1123	0.00
5	A_g	560	539	0.00
6	A_u	915	880	71.22
7	A_u	342	329	4.11
8	B_g	833	801	0.00
9	B_u	3216	3093	13.68
10	B_u	1297	1247	24.47
11	B_u	1192	1146	298.43
12	B_u	318	306	11.31

Atom	x (Å)	y (Å)
C1	-0.330	0.572
C2	0.330	-0.572
F3	0.330	1.736
F4	-0.330	-1.736
H5	-1.408	0.664
H6	1.408	-0.664

	C1	C2	F3	F4	H5	H6
C1		1.3203	1.3380	2.3073	1.0817	2.1323
C2	1.3203		2.3073	1.3380	2.1323	1.0817
F3	1.3380	2.3073		3.5334	2.0417	2.6304
F4	2.3073	1.3380	3.5334		2.6304	2.0417
H5	1.0817	2.1323	2.0417	2.6304		3.1130
H6	2.1323	1.0817	2.6304	2.0417	3.1130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.441	C1	C2	H6	124.888
C2	C1	F3	120.441	C2	C1	H5	124.888
F3	C1	H5	114.671	F4	C2	H6	114.671

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

using model chemistry: B3PW91/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	0.067
2	C	0.067
3	F	-0.169
4	F	-0.169
5	H	0.102
6	H	0.102

	x	y	z
x	3.677	-0.482	0.000
y	-0.482	4.854	0.000
z	0.000	0.000	2.379

<r²>	80.073
(<r²>)^1/2	8.948

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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