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	hartrees
Energy at 0K	-238.282181
Energy at 298.15K
HF Energy	-238.065882
Nuclear repulsion energy	70.292210

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'	3155	3014	24.91	89.47	0.23	0.37
2	A'	1187	1134	89.81	4.42	0.18	0.30
3	A'	1022	976	8.48	2.32	0.43	0.60
4	A'	553	528	4.25	1.37	0.69	0.82
5	A"	1357	1296	58.52	2.75	0.75	0.86
6	A"	1204	1150	231.22	3.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.030	0.507	0.000
H2	-0.717	1.292	0.000
F3	0.030	-0.241	1.095
F4	0.030	-0.241	-1.095

	C1	H2	F3	F4
C1		1.0839	1.3262	1.3262
H2	1.0839		2.0268	2.0268
F3	1.3262	2.0268		2.1904
F4	1.3262	2.0268	2.1904

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	114.112		H2	C1	F4	114.112
F3	C1	F4	111.342

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

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	0.237
2	H	0.075
3	F	-0.156
4	F	-0.156

	x	y	z	Total
	-0.695	1.154	0.000	1.347
CHELPG
AIM
ESP

	x	y	z
x	1.712	-0.204	0.000
y	-0.204	2.062	0.001
z	0.000	0.001	2.322

<r²>	36.282
(<r²>)^1/2	6.023

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

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