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	hartrees
Energy at 0K	-1296.950206
Energy at 298.15K	-1296.953002
HF Energy	-1296.950206
Nuclear repulsion energy	489.439571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3044	3.38
2	A'	1316	1275	58.58
3	A'	1260	1220	191.01
4	A'	1130	1094	201.30
5	A'	861	833	21.78
6	A'	757	733	16.47
7	A'	659	638	28.45
8	A'	512	496	4.91
9	A'	369	357	0.69
10	A'	253	245	0.47
11	A'	202	196	0.90
12	A"	1225	1186	1.46
13	A"	1171	1134	226.61
14	A"	801	776	139.48
15	A"	544	527	5.46
16	A"	345	334	0.33
17	A"	176	170	1.23
18	A"	70	67	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.569	-0.339	0.000
C2	-0.174	1.014	0.000
H3	1.637	-0.145	0.000
Cl4	0.182	-1.251	1.472
Cl5	0.182	-1.251	-1.472
F6	-1.498	0.865	0.000
F7	0.182	1.714	1.085
F8	0.182	1.714	-1.085

	C1	C2	H3	Cl4	Cl5	F6	F7	F8
C1		1.5434	1.0858	1.7744	1.7744	2.3916	2.3540	2.3540
C2	1.5434		2.1505	2.7249	2.7249	1.3317	1.3394	1.3394
H3	1.0858	2.1505		2.3467	2.3467	3.2936	2.5983	2.5983
Cl4	1.7744	2.7249	2.3467		2.9433	3.0770	2.9910	3.9155
Cl5	1.7744	2.7249	2.3467	2.9433		3.0770	3.9155	2.9910
F6	2.3916	1.3317	3.2936	3.0770	3.0770		2.1723	2.1723
F7	2.3540	1.3394	2.5983	2.9910	3.9155	2.1723		2.1693
F8	2.3540	1.3394	2.5983	3.9155	2.9910	2.1723	2.1693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	112.365	C1	C2	F7	109.282
C1	C2	F8	109.282	C2	C1	H3	108.503
C2	C1	Cl4	110.240	C2	C1	Cl5	110.240
H3	C1	Cl4	107.828	H3	C1	Cl5	107.828
Cl4	C1	Cl5	112.077	F6	C2	F7	108.833
F6	C2	F8	108.833	F7	C2	F8	108.154

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

using model chemistry: TPSSh/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	-0.043
2	C	0.490
3	H	0.147
4	Cl	-0.079
5	Cl	-0.079
6	F	-0.139
7	F	-0.148
8	F	-0.148

	x	y	z	Total
	1.274	-0.207	0.000	1.291
CHELPG
AIM
ESP

	x	y	z
x	5.671	0.106	0.000
y	0.106	7.101	0.000
z	0.000	0.000	8.827

<r²>	273.594
(<r²>)^1/2	16.541

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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