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	hartrees
Energy at 0K	-1396.200689
Energy at 298.15K	-1396.202759
HF Energy	-1396.200689
Nuclear repulsion energy	610.733482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1260	1217	149.39
2	A'	1215	1173	277.02
3	A'	1105	1067	153.16
4	A'	925	893	124.36
5	A'	731	705	43.97
6	A'	586	565	3.22
7	A'	497	479	2.70
8	A'	393	380	0.04
9	A'	308	298	0.66
10	A'	263	254	0.41
11	A'	198	191	1.20
12	A"	1198	1156	207.55
13	A"	865	835	262.85
14	A"	552	533	9.43
15	A"	390	376	0.28
16	A"	328	317	1.47
17	A"	179	173	1.14
18	A"	71	69	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.400	-0.334	0.000
C2	-0.354	1.037	0.000
F3	1.719	-0.068	0.000
Cl4	-0.013	-1.255	1.475
Cl5	-0.013	-1.255	-1.475
F6	-1.676	0.858	0.000
F7	-0.013	1.741	1.084
F8	-0.013	1.741	-1.084

	C1	C2	F3	Cl4	Cl5	F6	F7	F8
C1		1.5643	1.3462	1.7871	1.7871	2.3929	2.3768	2.3768
C2	1.5643		2.3492	2.7467	2.7467	1.3338	1.3366	1.3366
F3	1.3462	2.3492		2.5660	2.5660	3.5187	2.7286	2.7286
Cl4	1.7871	2.7467	2.5660		2.9497	3.0665	3.0214	3.9398
Cl5	1.7871	2.7467	2.5660	2.9497		3.0665	3.9398	3.0214
F6	2.3929	1.3338	3.5187	3.0665	3.0665		2.1727	2.1727
F7	2.3768	1.3366	2.7286	3.0214	3.9398	2.1727		2.1673
F8	2.3768	1.3366	2.7286	3.9398	3.0214	2.1727	2.1673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.070	C1	C2	F7	109.788
C1	C2	F8	109.788	C2	C1	F3	107.402
C2	C1	Cl4	109.907	C2	C1	Cl5	109.907
F3	C1	Cl4	109.151	F3	C1	Cl5	109.151
Cl4	C1	Cl5	111.235	F6	C2	F7	108.900
F6	C2	F8	108.900	F7	C2	F8	108.340

All results from a given calculation for CF₃CFCl₂ (1,1-Dichlorotetrafluoroethane)

using model chemistry: B3LYP/TZVP

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	0.074
2	C	0.411
3	F	-0.116
4	Cl	0.012
5	Cl	0.012
6	F	-0.129
7	F	-0.132
8	F	-0.132

	x	y	z	Total
	-0.199	-0.664	0.000	0.693
CHELPG
AIM
ESP

	x	y	z
x	5.760	0.318	0.000
y	0.318	6.817	0.000
z	0.000	0.000	8.533

<r²>	306.096
(<r²>)^1/2	17.496

All results from a given calculation for CF3CFCl2 (1,1-Dichlorotetrafluoroethane)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for CF₃CFCl₂ (1,1-Dichlorotetrafluoroethane)