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	hartrees
Energy at 0K	-238.180677
Energy at 298.15K	-238.181888
HF Energy	-238.180677
Nuclear repulsion energy	69.611838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3027	3007	20.13
2	A'	1131	1124	85.08
3	A'	948	942	5.33
4	A'	529	526	3.11
5	A"	1271	1262	43.16
6	A"	1134	1127	251.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.031	0.513	0.000
H2	-0.732	1.303	0.000
F3	0.031	-0.243	1.105
F4	0.031	-0.243	-1.105

	C1	H2	F3	F4
C1		1.0980	1.3392	1.3392
H2	1.0980		2.0479	2.0479
F3	1.3392	2.0479		2.2103
F4	1.3392	2.0479	2.2103

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	113.971		H2	C1	F4	113.971
F3	C1	F4	111.227

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

using model chemistry: PBEPBE/aug-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	0.122
2	H	0.326
3	F	-0.224
4	F	-0.224

	x	y	z	Total
	-0.745	1.042	0.000	1.281
CHELPG
AIM
ESP

	x	y	z
x	2.444	-0.114	0.000
y	-0.114	2.746	0.000
z	0.000	0.000	2.996

<r²>	37.016
(<r²>)^1/2	6.084

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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