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	hartrees
Energy at 0K	-1190.869581
Energy at 298.15K	-1190.872755
HF Energy	-1190.869581
Nuclear repulsion energy	368.094977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3084	0.54
2	A'	3069	3041	24.58
3	A'	1383	1370	15.28
4	A'	1227	1215	0.63
5	A'	1073	1063	82.16
6	A'	1033	1024	22.85
7	A'	717	711	39.48
8	A'	519	514	9.09
9	A'	357	354	17.29
10	A'	312	309	11.71
11	A'	226	224	0.41
12	A"	1363	1350	7.55
13	A"	1172	1161	16.79
14	A"	1111	1101	90.99
15	A"	727	720	149.91
16	A"	366	363	4.19
17	A"	164	162	1.63
18	A"	74	74	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.419	-0.190	0.000
C2	-0.379	1.112	0.000
H3	1.500	-0.002	0.000
H4	-1.460	0.924	0.000
Cl5	-0.005	-1.159	1.530
Cl6	-0.005	-1.159	-1.530
F7	-0.005	1.831	1.139
F8	-0.005	1.831	-1.139

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5272	1.0978	2.1847	1.8602	1.8602	2.3589	2.3589
C2	1.5272		2.1847	1.0978	2.7641	2.7641	1.3979	1.3979
H3	1.0978	2.1847		3.1022	2.4389	2.4389	2.6319	2.6319
H4	2.1847	1.0978	3.1022		2.9662	2.9662	2.0584	2.0584
Cl5	1.8602	2.7641	2.4389	2.9662		3.0604	3.0160	4.0086
Cl6	1.8602	2.7641	2.4389	2.9662	3.0604		4.0086	3.0160
F7	2.3589	1.3979	2.6319	2.0584	3.0160	4.0086		2.2782
F8	2.3589	1.3979	2.6319	2.0584	4.0086	3.0160	2.2782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.614	C1	C2	F7	107.418
C1	C2	F8	107.418	C2	C1	H3	111.614
C2	C1	Cl5	108.973	C2	C1	Cl6	108.973
H3	C1	Cl5	108.299	H3	C1	Cl6	108.299
H4	C2	F7	110.559	H4	C2	F8	110.559
Cl5	C1	Cl6	110.688	F7	C2	F8	109.153

All results from a given calculation for CHCl₂CHF₂ (1,1-dichloro-2,2-difluoroethane)

using model chemistry: PBEPBE/3-21G

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	-0.686
2	C	0.377
3	H	0.342
4	H	0.242
5	Cl	0.092
6	Cl	0.092
7	F	-0.229
8	F	-0.229

	x	y	z	Total
	0.062	0.579	0.000	0.582
CHELPG
AIM
ESP

	x	y	z
x	3.712	0.291	0.000
y	0.291	5.496	0.000
z	0.000	0.000	8.021

<r²>	254.177
(<r²>)^1/2	15.943

All results from a given calculation for CHCl2CHF2 (1,1-dichloro-2,2-difluoroethane)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for CHCl₂CHF₂ (1,1-dichloro-2,2-difluoroethane)