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	hartrees
Energy at 0K	-276.997372
Energy at 298.15K	-276.999650
HF Energy	-276.997372
Nuclear repulsion energy	111.000203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3282	3123	0.00
2	A_g	1783	1697	0.00
3	A_g	1316	1252	0.00
4	A_g	1168	1112	0.00
5	A_g	559	532	0.00
6	A_u	915	871	83.65
7	A_u	338	322	4.65
8	B_g	824	785	0.00
9	B_u	3274	3116	14.23
10	B_u	1302	1240	23.19
11	B_u	1194	1136	331.52
12	B_u	318	303	12.98

Atom	x (Å)	y (Å)
C1	-0.334	0.572
C2	0.334	-0.572
F3	0.334	1.739
F4	-0.334	-1.739
H5	-1.411	0.674
H6	1.411	-0.674

	C1	C2	F3	F4	H5	H6
C1		1.3245	1.3442	2.3108	1.0820	2.1439
C2	1.3245		2.3108	1.3442	2.1439	1.0820
F3	1.3442	2.3108		3.5411	2.0439	2.6423
F4	2.3108	1.3442	3.5411		2.6423	2.0439
H5	1.0820	2.1439	2.0439	2.6423		3.1272
H6	2.1439	1.0820	2.6423	2.0439	3.1272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	119.965	C1	C2	H6	125.670
C2	C1	F3	119.965	C2	C1	H5	125.670
F3	C1	H5	114.365	F4	C2	H6	114.365

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

using model chemistry: mPW1PW91/6-31+G**

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	0.096
2	C	0.096
3	F	-0.280
4	F	-0.280
5	H	0.184
6	H	0.184

	x	y	z
x	3.676	-0.492	0.000
y	-0.492	4.997	0.000
z	0.000	0.000	2.605

<r²>	80.679
(<r²>)^1/2	8.982

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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