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	hartrees
Energy at 0K	-238.416304
Energy at 298.15K
HF Energy	-238.416304
Nuclear repulsion energy	70.004450

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'	3117	3003	23.59	92.29	0.25	0.41
2	A'	1166	1123	103.85	4.46	0.19	0.32
3	A'	997	961	8.11	2.87	0.39	0.56
4	A'	547	527	4.78	1.73	0.72	0.84
5	A"	1339	1290	56.60	4.24	0.75	0.86
6	A"	1173	1130	265.18	4.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.030	0.509	0.000
H2	-0.719	1.299	0.000
F3	0.030	-0.242	1.100
F4	0.030	-0.242	-1.100

	C1	H2	F3	F4
C1		1.0889	1.3315	1.3315
H2	1.0889		2.0358	2.0358
F3	1.3315	2.0358		2.1996
F4	1.3315	2.0358	2.1996

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	114.144		H2	C1	F4	114.144
F3	C1	F4	111.385

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

using model chemistry: B3LYPultrafine/TZVP

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	0.238
2	H	0.107
3	F	-0.173
4	F	-0.173

	x	y	z	Total
	-0.760	1.259	0.000	1.471
CHELPG
AIM
ESP

	x	y	z
x	1.664	-0.188	0.000
y	-0.188	2.078	0.000
z	0.000	0.000	2.317

<r²>	36.675
(<r²>)^1/2	6.056

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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