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	hartrees
Energy at 0K	-60.770117
Energy at 298.15K	-60.772237
HF Energy	-60.770117
Nuclear repulsion energy	59.074081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3267	3164	0.00
2	A_g	1713	1659	0.00
3	A_g	1266	1226	0.00
4	A_g	1061	1027	0.00
5	A_g	510	494	0.00
6	A_u	898	869	125.95
7	A_u	310	300	8.78
8	B_g	770	745	0.00
9	B_u	3260	3157	18.22
10	B_u	1246	1206	1.92
11	B_u	1084	1050	238.59
12	B_u	295	286	18.57

Atom	x (Å)	y (Å)
C1	-0.353	0.582
C2	0.353	-0.582
F3	0.353	1.797
F4	-0.353	-1.797
H5	-1.436	0.700
H6	1.436	-0.700

	C1	C2	F3	F4	H5	H6
C1		1.3604	1.4053	2.3787	1.0899	2.2006
C2	1.3604		2.3787	1.4053	2.2006	1.0899
F3	1.4053	2.3787		3.6627	2.0985	2.7220
F4	2.3787	1.4053	3.6627		2.7220	2.0985
H5	1.0899	2.2006	2.0985	2.7220		3.1954
H6	2.2006	1.0899	2.7220	2.0985	3.1954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	118.638	C1	C2	H6	127.470
C2	C1	F3	118.638	C2	C1	H5	127.470
F3	C1	H5	113.893	F4	C2	H6	113.893

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

using model chemistry: B3LYP/CEP-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	-0.045
2	C	-0.045
3	F	-0.207
4	F	-0.207
5	H	0.252
6	H	0.252

	x	y	z
x	2.991	-0.525	0.000
y	-0.525	4.859	0.000
z	0.000	0.000	1.709

<r²>	70.225
(<r²>)^1/2	8.380

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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