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	hartrees
Energy at 0K	-275.462977
Energy at 298.15K	-275.465270
HF Energy	-275.462977
Nuclear repulsion energy	109.877045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3273	3131	0.00
2	A_g	1796	1719	0.00
3	A_g	1343	1285	0.00
4	A_g	1158	1107	0.00
5	A_g	550	526	0.00
6	A_u	986	943	82.31
7	A_u	339	324	7.13
8	B_g	890	851	0.00
9	B_u	3271	3129	9.22
10	B_u	1332	1275	11.71
11	B_u	1207	1155	169.04
12	B_u	301	288	12.09

Atom	x (Å)	y (Å)
C1	-0.330	0.571
C2	0.330	-0.571
F3	0.330	1.768
F4	-0.330	-1.768
H5	-1.407	0.632
H6	1.407	-0.632

	C1	C2	F3	F4	H5	H6
C1		1.3186	1.3671	2.3388	1.0791	2.1131
C2	1.3186		2.3388	1.3671	2.1131	1.0791
F3	1.3671	2.3388		3.5971	2.0756	2.6309
F4	2.3388	1.3671	3.5971		2.6309	2.0756
H5	1.0791	2.1131	2.0756	2.6309		3.0855
H6	2.1131	1.0791	2.6309	2.0756	3.0855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	121.108	C1	C2	H6	123.293
C2	C1	F3	121.108	C2	C1	H5	123.293
F3	C1	H5	115.599	F4	C2	H6	115.599

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

using model chemistry: B1B95/3-21G

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	0.038
2	C	0.038
3	F	-0.276
4	F	-0.276
5	H	0.238
6	H	0.238

	x	y	z
x	2.945	-0.453	0.000
y	-0.453	4.174	0.000
z	0.000	0.000	1.022

<r²>	81.967
(<r²>)^1/2	9.054

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

using model chemistry: B1B95/3-21G

States and conformations

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