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	hartrees
Energy at 0K	-237.008950
Energy at 298.15K
HF Energy	-237.008950
Nuclear repulsion energy	68.365919

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'	3129	3019	38.43	75.63	0.27	0.42
2	A'	1138	1098	65.23	6.32	0.17	0.28
3	A'	936	903	10.55	6.44	0.44	0.61
4	A'	512	494	5.70	1.93	0.75	0.86
5	A"	1388	1340	61.50	5.38	0.75	0.86
6	A"	1213	1170	119.21	6.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.028	0.511	0.000
H2	-0.680	1.339	0.000
F3	0.028	-0.245	1.133
F4	0.028	-0.245	-1.133

	C1	H2	F3	F4
C1		1.0888	1.3625	1.3625
H2	1.0888		2.0719	2.0719
F3	1.3625	2.0719		2.2670
F4	1.3625	2.0719	2.2670

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	114.937		H2	C1	F4	114.937
F3	C1	F4	112.589

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

using model chemistry: B3LYPultrafine/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	0.336
2	H	0.192
3	F	-0.264
4	F	-0.264

	x	y	z	Total
	-0.757	1.213	0.000	1.430
CHELPG
AIM
ESP

	x	y	z
x	0.954	-0.290	0.000
y	-0.290	1.488	0.000
z	0.000	0.000	1.840

<r²>	37.742
(<r²>)^1/2	6.143

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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