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	hartrees
Energy at 0K	-1197.674763
Energy at 298.15K	-1197.678126
HF Energy	-1197.674763
Nuclear repulsion energy	377.323437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3017	7.59
2	A'	3114	3005	6.27
3	A'	1395	1347	25.48
4	A'	1246	1202	1.26
5	A'	1111	1072	121.65
6	A'	1056	1020	28.59
7	A'	778	751	31.99
8	A'	560	541	6.62
9	A'	385	372	13.98
10	A'	328	317	10.33
11	A'	240	231	0.32
12	A"	1344	1297	3.80
13	A"	1222	1179	15.65
14	A"	1082	1044	172.73
15	A"	779	751	137.34
16	A"	385	371	2.10
17	A"	170	164	0.80
18	A"	70	68	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.409	-0.227	0.000
C2	-0.362	1.094	0.000
H3	1.486	-0.069	0.000
H4	-1.438	0.936	0.000
Cl5	-0.006	-1.142	1.472
Cl6	-0.006	-1.142	-1.472
F7	-0.006	1.820	1.096
F8	-0.006	1.820	-1.096

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5292	1.0880	2.1830	1.7824	1.7824	2.3585	2.3585
C2	1.5292		2.1830	1.0880	2.7002	2.7002	1.3616	1.3616
H3	1.0880	2.1830		3.0919	2.3548	2.3548	2.6449	2.6449
H4	2.1830	1.0880	3.0919		2.9213	2.9213	2.0079	2.0079
Cl5	1.7824	2.7002	2.3548	2.9213		2.9438	2.9855	3.9199
Cl6	1.7824	2.7002	2.3548	2.9213	2.9438		3.9199	2.9855
F7	2.3585	1.3616	2.6449	2.0079	2.9855	3.9199		2.1917
F8	2.3585	1.3616	2.6449	2.0079	3.9199	2.9855	2.1917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.936	C1	C2	F7	109.205
C1	C2	F8	109.205	C2	C1	H3	111.936
C2	C1	Cl5	109.012	C2	C1	Cl6	109.012
H3	C1	Cl5	107.778	H3	C1	Cl6	107.778
H4	C2	F7	109.595	H4	C2	F8	109.595
Cl5	C1	Cl6	111.339	F7	C2	F8	107.187

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	0.268
2	C	0.658
3	H	0.133
4	H	0.246
5	Cl	-0.290
6	Cl	-0.290
7	F	-0.363
8	F	-0.363

	x	y	z	Total
	-0.062	-0.321	0.000	0.327
CHELPG
AIM
ESP

	x	y	z
x	6.918	0.060	0.000
y	0.060	8.511	0.000
z	0.000	0.000	9.950

<r²>	243.745
(<r²>)^1/2	15.612

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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