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	hartrees
Energy at 0K	-238.418026
Energy at 298.15K
HF Energy	-238.418026
Nuclear repulsion energy	70.112143

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'	3113	3113	18.13	94.73	0.21	0.34
2	A'	1167	1167	94.42	5.31	0.26	0.41
3	A'	982	982	5.91	0.86	0.75	0.86
4	A'	547	547	4.05	1.00	0.66	0.79
5	A"	1325	1325	47.47	1.90	0.75	0.86
6	A"	1173	1173	259.47	3.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.030	0.509	0.000
H2	-0.716	1.301	0.000
F3	0.030	-0.242	1.097
F4	0.030	-0.242	-1.097

	C1	H2	F3	F4
C1		1.0876	1.3297	1.3297
H2	1.0876		2.0348	2.0348
F3	1.3297	2.0348		2.1945
F4	1.3297	2.0348	2.1945

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	114.279		H2	C1	F4	114.279
F3	C1	F4	111.206

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

using model chemistry: B3LYPultrafine/daug-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	0.425
2	H	0.709
3	F	-0.567
4	F	-0.567

	x	y	z	Total
	-0.724	1.177	0.000	1.382
CHELPG
AIM
ESP

	x	y	z
x	2.335	-0.106	0.000
y	-0.106	2.607	0.000
z	0.000	0.000	2.826

<r²>	36.592
(<r²>)^1/2	6.049

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

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