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	hartrees
Energy at 0K	-277.165598
Energy at 298.15K	-277.167879
HF Energy	-277.165598
Nuclear repulsion energy	110.886129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3229	3117	0.00
2	A_g	1749	1688	0.00
3	A_g	1316	1270	0.00
4	A_g	1144	1105	0.00
5	A_g	556	537	0.00
6	A_u	914	883	77.86
7	A_u	335	324	4.92
8	B_g	825	797	0.00
9	B_u	3223	3112	13.09
10	B_u	1303	1258	10.18
11	B_u	1160	1120	331.14
12	B_u	322	311	13.60

Atom	x (Å)	y (Å)
C1	-0.333	0.570
C2	0.333	-0.570
F3	0.333	1.743
F4	-0.333	-1.743
H5	-1.409	0.670
H6	1.409	-0.670

	C1	C2	F3	F4	H5	H6
C1		1.3206	1.3480	2.3132	1.0808	2.1379
C2	1.3206		2.3132	1.3480	2.1379	1.0808
F3	1.3480	2.3132		3.5486	2.0455	2.6417
F4	2.3132	1.3480	3.5486		2.6417	2.0455
H5	1.0808	2.1379	2.0455	2.6417		3.1199
H6	2.1379	1.0808	2.6417	2.0455	3.1199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.187	C1	C2	H6	125.516
C2	C1	F3	120.187	C2	C1	H5	125.516
F3	C1	H5	114.297	F4	C2	H6	114.297

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

using model chemistry: B3LYP/TZVP

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	0.073
2	C	0.073
3	F	-0.198
4	F	-0.198
5	H	0.125
6	H	0.125

	x	y	z
x	3.568	-0.513	0.000
y	-0.513	4.872	0.000
z	0.000	0.000	2.448

<r²>	80.953
(<r²>)^1/2	8.997

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

using model chemistry: B3LYP/TZVP

States and conformations

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