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	hartrees
Energy at 0K	-1196.985575
Energy at 298.15K	-1196.988887
HF Energy	-1196.985575
Nuclear repulsion energy	376.370295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3023	3.17
2	A'	3010	2973	15.07
3	A'	1343	1327	26.62
4	A'	1203	1188	0.99
5	A'	1078	1064	114.29
6	A'	1028	1016	27.46
7	A'	767	758	29.93
8	A'	550	543	5.67
9	A'	383	378	13.16
10	A'	330	326	8.70
11	A'	240	237	0.25
12	A"	1303	1288	3.72
13	A"	1176	1161	12.49
14	A"	1048	1035	167.84
15	A"	767	757	134.30
16	A"	378	373	2.08
17	A"	175	173	0.83
18	A"	74	73	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.399	-0.234	0.000
C2	-0.357	1.109	0.000
H3	1.479	-0.057	0.000
H4	-1.448	0.951	0.000
Cl5	-0.005	-1.147	1.474
Cl6	-0.005	-1.147	-1.474
F7	-0.005	1.825	1.102
F8	-0.005	1.825	-1.102

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5413	1.0945	2.1945	1.7804	1.7804	2.3695	2.3695
C2	1.5413		2.1757	1.1022	2.7178	2.7178	1.3600	1.3600
H3	1.0945	2.1757		3.0961	2.3587	2.3587	2.6381	2.6381
H4	2.1945	1.1022	3.0961		2.9420	2.9420	2.0147	2.0147
Cl5	1.7804	2.7178	2.3587	2.9420		2.9479	2.9949	3.9325
Cl6	1.7804	2.7178	2.3587	2.9420	2.9479		3.9325	2.9949
F7	2.3695	1.3600	2.6381	2.0147	2.9949	3.9325		2.2033
F8	2.3695	1.3600	2.6381	2.0147	3.9325	2.9949	2.2033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.137	C1	C2	F7	109.352
C1	C2	F8	109.352	C2	C1	H3	110.113
C2	C1	Cl5	109.599	C2	C1	Cl6	109.599
H3	C1	Cl5	107.868	H3	C1	Cl6	107.868
H4	C2	F7	109.375	H4	C2	F8	109.375
Cl5	C1	Cl6	111.760	F7	C2	F8	108.196

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

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	0.029
2	C	0.212
3	H	0.137
4	H	0.088
5	Cl	-0.081
6	Cl	-0.081
7	F	-0.153
8	F	-0.153

	x	y	z	Total
	-0.078	-0.326	0.000	0.335
CHELPG
AIM
ESP

	x	y	z
x	6.033	0.083	0.000
y	0.083	7.648	0.000
z	0.000	0.000	9.273

<r²>	244.670
(<r²>)^1/2	15.642

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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