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	hartrees
Energy at 0K	-698.289194
Energy at 298.15K	-698.291335
HF Energy	-698.289194
Nuclear repulsion energy	166.298314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3044	3007	16.43
2	A'	1264	1249	52.56
3	A'	1063	1050	214.03
4	A'	762	753	162.81
5	A'	574	567	5.79
6	A'	390	385	0.45
7	A"	1310	1294	9.83
8	A"	1073	1060	234.07
9	A"	350	346	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	-0.087	0.000
H2	-1.451	0.554	0.000
Cl3	0.893	0.933	0.000
F4	-0.572	-0.883	1.096
F5	-0.572	-0.883	-1.096

	C1	H2	Cl3	F4	F5
C1		1.0874	1.7848	1.3541	1.3541
H2	1.0874		2.3739	2.0088	2.0088
Cl3	1.7848	2.3739		2.5771	2.5771
F4	1.3541	2.0088	2.5771		2.1913
F5	1.3541	2.0088	2.5771	2.1913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	109.056	H2	C1	F4	110.257
H2	C1	Cl5	110.257	F3	C1	F4	109.615
F3	C1	Cl5	109.615	F4	C1	Cl5	108.027

All results from a given calculation for CHF₂Cl (difluorochloromethane)

using model chemistry: PBEPBE/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	0.228
2	H	0.114
3	Cl	-0.087
4	F	-0.128
5	F	-0.128

	x	y	z	Total
	-1.055	0.847	0.000	1.353
CHELPG
AIM
ESP

	x	y	z
x	4.479	0.897	0.000
y	0.897	4.184	0.000
z	0.000	0.000	3.663

<r²>	92.079
(<r²>)^1/2	9.596

All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CHF₂Cl (difluorochloromethane)