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	hartrees
Energy at 0K	-1296.773988
Energy at 298.15K	-1296.776704
HF Energy	-1296.773988
Nuclear repulsion energy	487.347859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3039	3.15
2	A'	1284	1267	39.27
3	A'	1210	1194	181.36
4	A'	1088	1074	212.76
5	A'	832	822	21.65
6	A'	738	728	16.11
7	A'	649	641	24.37
8	A'	505	498	3.11
9	A'	363	359	0.47
10	A'	257	254	0.23
11	A'	206	204	0.54
12	A"	1203	1187	4.86
13	A"	1113	1099	217.32
14	A"	761	751	148.19
15	A"	532	525	5.73
16	A"	337	333	0.83
17	A"	180	177	0.93
18	A"	66	65	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.566	-0.345	0.000
C2	-0.174	1.015	0.000
H3	1.637	-0.148	0.000
Cl4	0.184	-1.260	1.475
Cl5	0.184	-1.260	-1.475
F6	-1.506	0.879	0.000
F7	0.184	1.726	1.088
F8	0.184	1.726	-1.088

	C1	C2	H3	Cl4	Cl5	F6	F7	F8
C1		1.5485	1.0896	1.7770	1.7770	2.4067	2.3711	2.3711
C2	1.5485		2.1529	2.7349	2.7349	1.3391	1.3486	1.3486
H3	1.0896	2.1529		2.3503	2.3503	3.3072	2.6099	2.6099
Cl4	1.7770	2.7349	2.3503		2.9494	3.0996	3.0115	3.9356
Cl5	1.7770	2.7349	2.3503	2.9494		3.0996	3.9356	3.0115
F6	2.4067	1.3391	3.3072	3.0996	3.0996		2.1815	2.1815
F7	2.3711	1.3486	2.6099	3.0115	3.9356	2.1815		2.1768
F8	2.3711	1.3486	2.6099	3.9356	3.0115	2.1815	2.1768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	112.364	C1	C2	F7	109.340
C1	C2	F8	109.340	C2	C1	H3	108.031
C2	C1	Cl4	110.789	C2	C1	Cl5	110.789
H3	C1	Cl4	107.457	H3	C1	Cl5	107.457
Cl4	C1	Cl5	112.118	F6	C2	F7	108.842
F6	C2	F8	108.842	F7	C2	F8	108.014

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.249
2	C	1.769
3	H	0.188
4	Cl	-0.242
5	Cl	-0.242
6	F	-0.392
7	F	-0.416
8	F	-0.416

	x	y	z	Total
	1.198	-0.291	0.000	1.233
CHELPG
AIM
ESP

	x	y	z
x	7.165	0.012	0.000
y	0.012	8.626	0.000
z	0.000	0.000	10.090

<r²>	276.275
(<r²>)^1/2	16.622

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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