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	hartrees
Energy at 0K	-1196.874536
Energy at 298.15K	-1196.878036
HF Energy	-1196.874536
Nuclear repulsion energy	379.184006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3012	8.61
2	A'	3156	2999	16.50
3	A'	1438	1367	41.61
4	A'	1275	1211	1.24
5	A'	1164	1106	123.63
6	A'	1099	1044	17.73
7	A'	813	773	34.70
8	A'	576	548	7.93
9	A'	402	382	14.53
10	A'	348	331	11.11
11	A'	254	242	0.47
12	A"	1413	1343	19.94
13	A"	1280	1216	20.70
14	A"	1190	1131	141.42
15	A"	837	795	144.43
16	A"	400	380	1.97
17	A"	181	172	1.24
18	A"	78	74	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.397	-0.227	0.000
C2	-0.361	1.101	0.000
H3	1.477	-0.056	0.000
H4	-1.440	0.930	0.000
Cl5	-0.005	-1.136	1.467
Cl6	-0.005	-1.136	-1.467
F7	-0.005	1.806	1.093
F8	-0.005	1.806	-1.093

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5290	1.0927	2.1716	1.7719	1.7719	2.3427	2.3427
C2	1.5290		2.1716	1.0927	2.6982	2.6982	1.3484	1.3484
H3	1.0927	2.1716		3.0792	2.3478	2.3478	2.6184	2.6184
H4	2.1716	1.0927	3.0792		2.9119	2.9119	2.0054	2.0054
Cl5	1.7719	2.6982	2.3478	2.9119		2.9342	2.9650	3.8993
Cl6	1.7719	2.6982	2.3478	2.9119	2.9342		3.8993	2.9650
F7	2.3427	1.3484	2.6184	2.0054	2.9650	3.8993		2.1857
F8	2.3427	1.3484	2.6184	2.0054	3.8993	2.9650	2.1857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.747	C1	C2	F7	108.844
C1	C2	F8	108.844	C2	C1	H3	110.747
C2	C1	Cl5	109.430	C2	C1	Cl6	109.430
H3	C1	Cl5	107.717	H3	C1	Cl6	107.717
H4	C2	F7	110.033	H4	C2	F8	110.033
Cl5	C1	Cl6	111.783	F7	C2	F8	108.286

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

using model chemistry: PBE1PBE/6-31G*

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	-0.471
2	C	0.478
3	H	0.286
4	H	0.182
5	Cl	0.030
6	Cl	0.030
7	F	-0.267
8	F	-0.267

	x	y	z	Total
	0.039	0.130	0.000	0.136
CHELPG
AIM
ESP

	x	y	z
x	4.594	0.144	0.000
y	0.144	5.933	0.000
z	0.000	0.000	7.632

<r²>	241.302
(<r²>)^1/2	15.534

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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