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	hartrees
Energy at 0K	-277.161450
Energy at 298.15K	-277.163741
HF Energy	-277.161450
Nuclear repulsion energy	111.079640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3219	3112	0.00
2	A_g	1752	1693	0.00
3	A_g	1314	1270	0.00
4	A_g	1153	1114	0.00
5	A_g	557	538	0.00
6	A_u	914	883	70.63
7	A_u	339	328	4.51
8	B_g	833	805	0.00
9	B_u	3213	3106	13.31
10	B_u	1298	1255	15.82
11	B_u	1172	1133	302.67
12	B_u	319	309	12.01

Atom	x (Å)	y (Å)
C1	-0.331	0.571
C2	0.331	-0.571
F3	0.331	1.740
F4	-0.331	-1.740
H5	-1.407	0.664
H6	1.407	-0.664

	C1	C2	F3	F4	H5	H6
C1		1.3199	1.3441	2.3112	1.0800	2.1325
C2	1.3199		2.3112	1.3441	2.1325	1.0800
F3	1.3441	2.3112		3.5432	2.0445	2.6345
F4	2.3112	1.3441	3.5432		2.6345	2.0445
H5	1.0800	2.1325	2.0445	2.6345		3.1122
H6	2.1325	1.0800	2.6345	2.0445	3.1122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.348	C1	C2	H6	125.092
C2	C1	F3	120.348	C2	C1	H5	125.092
F3	C1	H5	114.560	F4	C2	H6	114.560

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

using model chemistry: B3LYP/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	0.076
2	C	0.076
3	F	-0.182
4	F	-0.182
5	H	0.106
6	H	0.106

	x	y	z
x	3.696	-0.487	0.000
y	-0.487	4.880	0.000
z	0.000	0.000	2.369

<r²>	80.524
(<r²>)^1/2	8.974

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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