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	hartrees
Energy at 0K	-1296.796513
Energy at 298.15K	-1296.799231
HF Energy	-1296.796513
Nuclear repulsion energy	486.352667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3046	3.09
2	A'	1285	1265	37.65
3	A'	1209	1190	179.88
4	A'	1086	1070	213.76
5	A'	830	817	21.87
6	A'	734	723	16.69
7	A'	647	637	24.96
8	A'	504	496	3.19
9	A'	361	355	0.44
10	A'	255	251	0.25
11	A'	206	203	0.56
12	A"	1203	1184	5.28
13	A"	1110	1093	216.63
14	A"	755	743	149.51
15	A"	530	522	6.21
16	A"	336	331	0.97
17	A"	181	178	0.91
18	A"	69	68	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.568	-0.343	0.000
C2	-0.174	1.015	0.000
H3	1.639	-0.149	0.000
Cl4	0.184	-1.262	1.480
Cl5	0.184	-1.262	-1.480
F6	-1.509	0.878	0.000
F7	0.184	1.729	1.091
F8	0.184	1.729	-1.091

	C1	C2	H3	Cl4	Cl5	F6	F7	F8
C1		1.5470	1.0885	1.7838	1.7838	2.4084	2.3723	2.3723
C2	1.5470		2.1539	2.7388	2.7388	1.3419	1.3517	1.3517
H3	1.0885	2.1539		2.3548	2.3548	3.3105	2.6135	2.6135
Cl4	1.7838	2.7388	2.3548		2.9604	3.1036	3.0155	3.9434
Cl5	1.7838	2.7388	2.3548	2.9604		3.1036	3.9434	3.0155
F6	2.4084	1.3419	3.3105	3.1036	3.1036		2.1862	2.1862
F7	2.3723	1.3517	2.6135	3.0155	3.9434	2.1862		2.1814
F8	2.3723	1.3517	2.6135	3.9434	3.0155	2.1862	2.1814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	112.764	C1	C2	F7	109.666
C1	C2	F8	109.666	C2	C1	H3	108.371
C2	C1	Cl4	110.425	C2	C1	Cl5	110.425
H3	C1	Cl4	107.658	H3	C1	Cl5	107.658
Cl4	C1	Cl5	112.152	F6	C2	F7	108.508
F6	C2	F8	108.508	F7	C2	F8	107.586

All results from a given calculation for CF₃CHCl₂ (1,1-Dichloro-2,2,2-trifluoroethane)

using model chemistry: B97D3/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	0.181
2	C	1.181
3	H	0.147
4	Cl	-0.252
5	Cl	-0.252
6	F	-0.331
7	F	-0.337
8	F	-0.337

	x	y	z	Total
	1.215	-0.272	0.000	1.245
CHELPG
AIM
ESP

	x	y	z
x	7.292	0.005	0.000
y	0.005	8.763	0.000
z	0.000	0.000	10.231

<r²>	277.200
(<r²>)^1/2	16.649

All results from a given calculation for CF3CHCl2 (1,1-Dichloro-2,2,2-trifluoroethane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃CHCl₂ (1,1-Dichloro-2,2,2-trifluoroethane)