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	hartrees
Energy at 0K	-238.173030
Energy at 298.15K
HF Energy	-238.173030
Nuclear repulsion energy	69.753526

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'	3024	3024	20.07	96.22	0.24	0.39
2	A'	1136	1136	83.79	5.54	0.25	0.40
3	A'	951	951	6.02	1.06	0.60	0.75
4	A'	530	530	3.10	1.27	0.65	0.79
5	A"	1275	1275	41.80	2.23	0.75	0.86
6	A"	1138	1138	250.76	3.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.031	0.511	0.000
H2	-0.732	1.301	0.000
F3	0.031	-0.243	1.103
F4	0.031	-0.243	-1.103

	C1	H2	F3	F4
C1		1.0984	1.3361	1.3361
H2	1.0984		2.0453	2.0453
F3	1.3361	2.0453		2.2061
F4	1.3361	2.0453	2.2061

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	113.953		H2	C1	F4	113.953
F3	C1	F4	111.299

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	0.362
2	H	0.143
3	F	-0.252
4	F	-0.252

	x	y	z	Total
	-0.753	1.055	0.000	1.296
CHELPG
AIM
ESP

	x	y	z
x	2.294	-0.112	0.000
y	-0.112	2.626	0.000
z	0.000	0.000	2.914

<r²>	36.897
(<r²>)^1/2	6.074

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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