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	hartrees
Energy at 0K	-238.366604
Energy at 298.15K
HF Energy	-238.366604
Nuclear repulsion energy	70.523111

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'	3142	3142	23.43	86.75	0.23	0.37
2	A'	1200	1200	96.24	4.00	0.20	0.33
3	A'	1002	1002	8.68	1.92	0.44	0.61
4	A'	557	557	4.19	1.29	0.70	0.83
5	A"	1349	1349	78.85	2.11	0.75	0.86
6	A"	1215	1215	224.27	4.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.030	0.505	0.000
H2	-0.715	1.297	0.000
F3	0.030	-0.240	1.091
F4	0.030	-0.240	-1.091

	C1	H2	F3	F4
C1		1.0877	1.3211	1.3211
H2	1.0877		2.0272	2.0272
F3	1.3211	2.0272		2.1819
F4	1.3211	2.0272	2.1819

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	114.270		H2	C1	F4	114.270
F3	C1	F4	111.333

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

using model chemistry: mPW1PW91/Def2TZVPP

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	0.218
2	H	0.095
3	F	-0.157
4	F	-0.157

	x	y	z	Total
	-0.707	1.132	0.000	1.335
CHELPG
AIM
ESP

	x	y	z
x	1.820	-0.167	0.000
y	-0.167	2.184	0.000
z	0.000	0.000	2.407

<r²>	36.096
(<r²>)^1/2	6.008

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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