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	hartrees
Energy at 0K	-238.087533
Energy at 298.15K
HF Energy	-238.087533
Nuclear repulsion energy	69.347917

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'	3001	2984	38.12	110.37	0.26	0.42
2	A'	1138	1131	80.37	5.17	0.18	0.31
3	A'	953	947	9.40	5.27	0.46	0.63
4	A'	527	524	3.10	1.79	0.74	0.85
5	A"	1285	1278	88.24	4.46	0.75	0.86
6	A"	1149	1142	176.27	6.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.031	0.513	0.000
H2	-0.748	1.306	0.000
F3	0.031	-0.244	1.110
F4	0.031	-0.244	-1.110

	C1	H2	F3	F4
C1		1.1116	1.3431	1.3431
H2	1.1116		2.0592	2.0592
F3	1.3431	2.0592		2.2191
F4	1.3431	2.0592	2.2191

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	113.706		H2	C1	F4	113.706
F3	C1	F4	111.398

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.202
2	H	0.046
3	F	-0.124
4	F	-0.124

	x	y	z	Total
	-0.687	0.922	0.000	1.150
CHELPG
AIM
ESP

	x	y	z
x	1.466	-0.303	0.000
y	-0.303	1.841	0.000
z	0.000	0.000	2.136

<r²>	36.808
(<r²>)^1/2	6.067

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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