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	hartrees
Energy at 0K	-238.173763
Energy at 298.15K
HF Energy	-238.173763
Nuclear repulsion energy	69.643012

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'	3015	2994	29.36	104.31	0.24	0.39
2	A'	1140	1132	79.94	4.80	0.19	0.33
3	A'	957	951	8.07	3.05	0.40	0.57
4	A'	531	527	2.95	1.53	0.71	0.83
5	A"	1283	1274	54.05	3.42	0.75	0.86
6	A"	1147	1139	217.68	4.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.031	0.511	0.000
H2	-0.734	1.301	0.000
F3	0.031	-0.243	1.105
F4	0.031	-0.243	-1.105

	C1	H2	F3	F4
C1		1.0992	1.3380	1.3380
H2	1.0992		2.0469	2.0469
F3	1.3380	2.0469		2.2108
F4	1.3380	2.0469	2.2108

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	113.889		H2	C1	F4	113.889
F3	C1	F4	111.407

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

using model chemistry: PBEPBEultrafine/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	0.198
2	H	0.047
3	F	-0.123
4	F	-0.123

	x	y	z	Total
	-0.711	0.979	0.000	1.210
CHELPG
AIM
ESP

	x	y	z
x	1.834	-0.235	0.000
y	-0.235	2.199	0.000
z	0.000	0.000	2.486

<r²>	36.784
(<r²>)^1/2	6.065

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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