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	hartrees
Energy at 0K	-60.780842
Energy at 298.15K	-60.783022
HF Energy	-60.780842
Nuclear repulsion energy	59.334095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3239	3157	0.00
2	A_g	1696	1653	0.00
3	A_g	1289	1257	0.00
4	A_g	1062	1035	0.00
5	A_g	517	504	0.00
6	A_u	913	890	105.85
7	A_u	314	306	9.11
8	B_g	799	779	0.00
9	B_u	3228	3146	13.19
10	B_u	1262	1229	2.35
11	B_u	1086	1058	245.52
12	B_u	301	293	17.86

Atom	x (Å)	y (Å)
C1	-0.348	0.574
C2	0.348	-0.574
F3	0.348	1.793
F4	-0.348	-1.793
H5	-1.426	0.687
H6	1.426	-0.687

	C1	C2	F3	F4	H5	H6
C1		1.3424	1.4042	2.3667	1.0835	2.1763
C2	1.3424		2.3667	1.4042	2.1763	1.0835
F3	1.4042	2.3667		3.6529	2.0909	2.7035
F4	2.3667	1.4042	3.6529		2.7035	2.0909
H5	1.0835	2.1763	2.0909	2.7035		3.1652
H6	2.1763	1.0835	2.7035	2.0909	3.1652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	118.995	C1	C2	H6	127.237
C2	C1	F3	118.995	C2	C1	H5	127.237
F3	C1	H5	113.768	F4	C2	H6	113.768

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

using model chemistry: B3LYP/CEP-121G

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	0.057
2	C	0.057
3	F	-0.220
4	F	-0.220
5	H	0.163
6	H	0.163

	x	y	z
x	3.374	-0.452	0.000
y	-0.452	4.925	0.000
z	0.000	0.000	1.920

<r²>	69.815
(<r²>)^1/2	8.356

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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