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	hartrees
Energy at 0K	-236.770637
Energy at 298.15K
HF Energy	-236.770637
Nuclear repulsion energy	67.862330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3022	2994	45.55	82.92	0.27	0.43
2	A'	1106	1096	55.65	7.07	0.18	0.30
3	A'	908	899	11.26	7.31	0.40	0.57
4	A'	497	492	4.04	2.15	0.75	0.86
5	A"	1341	1328	53.64	5.84	0.75	0.86
6	A"	1176	1165	110.86	7.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.029	0.515	0.000
H2	-0.695	1.343	0.000
F3	0.029	-0.246	1.142
F4	0.029	-0.246	-1.142

	C1	H2	F3	F4
C1		1.1002	1.3723	1.3723
H2	1.1002		2.0865	2.0865
F3	1.3723	2.0865		2.2843
F4	1.3723	2.0865	2.2843

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	114.660		H2	C1	F4	114.660
F3	C1	F4	112.669

All results from a given calculation for CHF₂ (difluoromethyl radical)

using model chemistry: PBEPBEultrafine/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	0.259
2	H	0.198
3	F	-0.228
4	F	-0.228

	x	y	z	Total
	-0.792	1.015	0.000	1.287
CHELPG
AIM
ESP

	x	y	z
x	1.005	-0.305	0.000
y	-0.305	1.571	0.000
z	0.000	0.000	1.955

<r²>	38.155
(<r²>)^1/2	6.177

All results from a given calculation for CHF2 (difluoromethyl radical)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for CHF₂ (difluoromethyl radical)