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	hartrees
Energy at 0K	-276.879628
Energy at 298.15K	-276.881866
HF Energy	-276.879628
Nuclear repulsion energy	109.073194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3300	3161	0.00
2	A_g	1771	1697	0.00
3	A_g	1322	1266	0.00
4	A_g	1116	1069	0.00
5	A_g	534	512	0.00
6	A_u	943	903	87.85
7	A_u	328	314	9.74
8	B_g	842	807	0.00
9	B_u	3292	3153	7.47
10	B_u	1305	1249	4.39
11	B_u	1149	1100	203.39
12	B_u	309	296	16.09

Atom	x (Å)	y (Å)
C1	-0.340	0.569
C2	0.340	-0.569
F3	0.340	1.774
F4	-0.340	-1.774
H5	-1.416	0.669
H6	1.416	-0.669

	C1	C2	F3	F4	H5	H6
C1		1.3260	1.3841	2.3432	1.0802	2.1487
C2	1.3260		2.3432	1.3841	2.1487	1.0802
F3	1.3841	2.3432		3.6130	2.0750	2.6695
F4	2.3432	1.3841	3.6130		2.6695	2.0750
H5	1.0802	2.1487	2.0750	2.6695		3.1320
H6	2.1487	1.0802	2.6695	2.0750	3.1320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	119.658	C1	C2	H6	126.198
C2	C1	F3	119.658	C2	C1	H5	126.198
F3	C1	H5	114.144	F4	C2	H6	114.144

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

using model chemistry: B3PW91/6-31G

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	0.113
2	C	0.113
3	F	-0.314
4	F	-0.314
5	H	0.201
6	H	0.201

	x	y	z
x	3.075	-0.426	0.000
y	-0.426	4.470	0.000
z	0.000	0.000	1.298

<r²>	82.948
(<r²>)^1/2	9.108

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

using model chemistry: B3PW91/6-31G

States and conformations

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