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	hartrees
Energy at 0K	-1197.536635
Energy at 298.15K	-1197.540038
HF Energy	-1197.536635
Nuclear repulsion energy	375.624083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3031	11.42
2	A'	3114	3020	11.13
3	A'	1392	1350	38.22
4	A'	1235	1198	1.43
5	A'	1123	1090	123.21
6	A'	1065	1033	29.02
7	A'	778	754	35.19
8	A'	566	549	7.69
9	A'	391	379	14.78
10	A'	338	328	9.68
11	A'	245	238	0.33
12	A"	1353	1313	13.75
13	A"	1211	1175	15.85
14	A"	1124	1090	158.10
15	A"	786	762	145.36
16	A"	387	375	2.86
17	A"	176	171	1.24
18	A"	71	69	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.402	-0.222	0.000
C2	-0.363	1.106	0.000
H3	1.489	-0.057	0.000
H4	-1.449	0.941	0.000
Cl5	-0.005	-1.148	1.483
Cl6	-0.005	-1.148	-1.483
F7	-0.005	1.824	1.098
F8	-0.005	1.824	-1.098

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5328	1.0991	2.1863	1.7952	1.7952	2.3578	2.3578
C2	1.5328		2.1863	1.0991	2.7217	2.7217	1.3597	1.3597
H3	1.0991	2.1863		3.1026	2.3711	2.3711	2.6410	2.6410
H4	2.1863	1.0991	3.1026		2.9405	2.9405	2.0178	2.0178
Cl5	1.7952	2.7217	2.3711	2.9405		2.9668	2.9968	3.9364
Cl6	1.7952	2.7217	2.3711	2.9405	2.9668		3.9364	2.9968
F7	2.3578	1.3597	2.6410	2.0178	2.9968	3.9364		2.1956
F8	2.3578	1.3597	2.6410	2.0178	3.9364	2.9968	2.1956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.271	C1	C2	F7	109.060
C1	C2	F8	109.060	C2	C1	H3	111.271
C2	C1	Cl5	109.484	C2	C1	Cl6	109.484
H3	C1	Cl5	107.571	H3	C1	Cl6	107.571
H4	C2	F7	109.844	H4	C2	F8	109.844
Cl5	C1	Cl6	111.446	F7	C2	F8	107.683

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

using model chemistry: B3LYP/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	-0.164
2	C	0.467
3	H	0.116
4	H	0.031
5	Cl	-0.039
6	Cl	-0.039
7	F	-0.186
8	F	-0.186

	x	y	z	Total
	-0.035	-0.126	0.000	0.131
CHELPG
AIM
ESP

	x	y	z
x	4.595	0.141	0.000
y	0.141	5.953	0.000
z	0.000	0.000	7.820

<r²>	245.522
(<r²>)^1/2	15.669

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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