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	hartrees
Energy at 0K	-238.115237
Energy at 298.15K
HF Energy	-238.115237
Nuclear repulsion energy	69.142007

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'	3041	3022	19.91	108.79	0.23	0.37
2	A'	1112	1106	84.95	6.22	0.25	0.40
3	A'	938	933	4.53	1.15	0.57	0.73
4	A'	515	512	3.03	1.30	0.67	0.80
5	A"	1250	1242	39.41	2.39	0.75	0.86
6	A"	1116	1109	253.86	4.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.031	0.519	0.000
H2	-0.745	1.307	0.000
F3	0.031	-0.246	1.112
F4	0.031	-0.246	-1.112

	C1	H2	F3	F4
C1		1.1060	1.3489	1.3489
H2	1.1060		2.0610	2.0610
F3	1.3489	2.0610		2.2230
F4	1.3489	2.0610	2.2230

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	113.821		H2	C1	F4	113.821
F3	C1	F4	110.974

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

using model chemistry: PBEPBEultrafine/aug-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	0.796
2	H	-0.235
3	F	-0.280
4	F	-0.280

	x	y	z	Total
	-0.751	1.081	0.000	1.316
CHELPG
AIM
ESP

	x	y	z
x	2.347	-0.133	0.000
y	-0.133	2.687	0.000
z	0.000	0.000	2.972

<r²>	37.384
(<r²>)^1/2	6.114

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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