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	hartrees
Energy at 0K	-237.365665
Energy at 298.15K	-237.366993
HF Energy	-237.365665
Nuclear repulsion energy	71.399990

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'	3302	3302	25.64	79.54	0.18	0.30
2	A'	1283	1283	122.86	4.35	0.22	0.37
3	A'	1138	1138	12.25	0.67	0.74	0.85
4	A'	601	601	6.81	0.71	0.65	0.79
5	A"	1469	1469	81.77	1.14	0.75	0.86
6	A"	1311	1311	253.13	3.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.030	0.502	0.000
H2	-0.714	1.279	0.000
F3	0.030	-0.239	1.075
F4	0.030	-0.239	-1.075

	C1	H2	F3	F4
C1		1.0758	1.3059	1.3059
H2	1.0758		2.0035	2.0035
F3	1.3059	2.0035		2.1507
F4	1.3059	2.0035	2.1507

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	114.188		H2	C1	F4	114.188
F3	C1	F4	110.872

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

using model chemistry: ROHF/aug-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	0.157
2	H	0.459
3	F	-0.308
4	F	-0.308

	x	y	z	Total
	-0.657	1.440	0.000	1.583
CHELPG
AIM
ESP

<r²>	35.434
(<r²>)^1/2	5.953

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

using model chemistry: ROHF/aug-cc-pVTZ

States and conformations

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