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	hartrees
Energy at 0K	-238.326735
Energy at 298.15K
HF Energy	-238.326735
Nuclear repulsion energy	70.337508

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'	3122	3122	19.37	93.43	0.20	0.34
2	A'	1184	1184	93.87	5.11	0.27	0.42
3	A'	983	983	6.67	0.82	0.75	0.86
4	A'	552	552	4.02	0.96	0.67	0.80
5	A"	1330	1330	63.74	1.71	0.75	0.86
6	A"	1195	1195	240.42	3.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.030	0.506	0.000
H2	-0.715	1.301	0.000
F3	0.030	-0.241	1.094
F4	0.030	-0.241	-1.094

	C1	H2	F3	F4
C1		1.0889	1.3248	1.3248
H2	1.0889		2.0320	2.0320
F3	1.3248	2.0320		2.1874
F4	1.3248	2.0320	2.1874

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	114.322		H2	C1	F4	114.322
F3	C1	F4	111.290

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

using model chemistry: B3PW91/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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Number	Element	Mulliken
1	C	0.437
2	H	0.707
3	F	-0.572
4	F	-0.572

	x	y	z	Total
	-0.718	1.135	0.000	1.343
CHELPG
AIM
ESP

	x	y	z
x	2.307	-0.104	0.000
y	-0.104	2.572	0.000
z	0.000	0.000	2.774

<r²>	36.326
(<r²>)^1/2	6.027

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

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

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