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	hartrees
Energy at 0K	-277.061284
Energy at 298.15K	-277.063558
HF Energy	-277.061284
Nuclear repulsion energy	110.593345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3225	3128	0.00
2	A_g	1769	1716	0.00
3	A_g	1293	1254	0.00
4	A_g	1157	1122	0.00
5	A_g	554	537	0.00
6	A_u	916	889	58.33
7	A_u	341	331	5.15
8	B_g	822	797	0.00
9	B_u	3216	3120	12.33
10	B_u	1279	1240	36.02
11	B_u	1179	1144	274.35
12	B_u	312	303	12.15

Atom	x (Å)	y (Å)
C1	-0.331	0.576
C2	0.331	-0.576
F3	0.331	1.748
F4	-0.331	-1.748
H5	-1.420	0.664
H6	1.420	-0.664

	C1	C2	F3	F4	H5	H6
C1		1.3294	1.3461	2.3241	1.0919	2.1458
C2	1.3294		2.3241	1.3461	2.1458	1.0919
F3	1.3461	2.3241		3.5580	2.0594	2.6461
F4	2.3241	1.3461	3.5580		2.6461	2.0594
H5	1.0919	2.1458	2.0594	2.6461		3.1347
H6	2.1458	1.0919	2.6461	2.0594	3.1347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	120.605	C1	C2	H6	124.513
C2	C1	F3	120.605	C2	C1	H5	124.513
F3	C1	H5	114.882	F4	C2	H6	114.882

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

using model chemistry: B3LYP/cc-pVDZ

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	0.144
2	C	0.144
3	F	-0.169
4	F	-0.169
5	H	0.026
6	H	0.026

	x	y	z
x	3.430	-0.541	0.000
y	-0.541	4.500	0.000
z	0.000	0.000	1.704

<r²>	80.905
(<r²>)^1/2	8.995

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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