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	hartrees
Energy at 0K	-276.973556
Energy at 298.15K	-276.975842
HF Energy	-276.973556
Nuclear repulsion energy	111.214250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3278	3108	0.00
2	A_g	1805	1712	0.00
3	A_g	1324	1256	0.00
4	A_g	1194	1132	0.00
5	A_g	564	534	0.00
6	A_u	933	885	59.46
7	A_u	346	328	5.30
8	B_g	818	776	0.00
9	B_u	3270	3100	14.15
10	B_u	1328	1260	44.31
11	B_u	1221	1158	259.01
12	B_u	317	300	11.53

Atom	x (Å)	y (Å)
C1	-0.330	0.574
C2	0.330	-0.574
F3	0.330	1.738
F4	-0.330	-1.738
H5	-1.409	0.667
H6	1.409	-0.667

	C1	C2	F3	F4	H5	H6
C1		1.3241	1.3384	2.3114	1.0829	2.1366
C2	1.3241		2.3114	1.3384	2.1366	1.0829
F3	1.3384	2.3114		3.5375	2.0429	2.6353
F4	2.3114	1.3384	3.5375		2.6353	2.0429
H5	1.0829	2.1366	2.0429	2.6353		3.1181
H6	2.1366	1.0829	2.6353	2.0429	3.1181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.480	C1	C2	H6	124.862
C2	C1	F3	120.480	C2	C1	H5	124.862
F3	C1	H5	114.658	F4	C2	H6	114.658

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

using model chemistry: mPW1PW91/6-31G*

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	0.085
2	C	0.085
3	F	-0.271
4	F	-0.271
5	H	0.186
6	H	0.186

	x	y	z
x	3.277	-0.527	0.000
y	-0.527	4.430	0.000
z	0.000	0.000	1.658

<r²>	79.935
(<r²>)^1/2	8.941

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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