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	hartrees
Energy at 0K	-936.135275
Energy at 298.15K	-936.138229
HF Energy	-936.135275
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3016	14.70
2	A	1372	1346	21.23
3	A	1299	1274	6.08
4	A	1265	1241	175.06
5	A	1189	1166	262.26
6	A	1146	1123	228.49
7	A	1100	1078	104.53
8	A	842	826	61.52
9	A	777	762	77.26
10	A	670	657	38.50
11	A	548	538	4.66
12	A	505	495	6.83
13	A	429	421	2.11
14	A	357	350	0.17
15	A	310	304	0.75
16	A	230	226	2.33
17	A	183	180	1.46
18	A	70	69	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.446	0.490	-0.470
C2	-0.868	-0.175	0.001
H3	0.454	0.557	-1.564
F4	0.516	1.740	0.072
Cl5	1.874	-0.482	0.023
F6	-0.921	-0.299	1.338
F7	-1.906	0.595	-0.404
F8	-0.998	-1.396	-0.564

	C1	C2	H3	F4	Cl5	F6	F7	F8
C1		1.5462	1.0963	1.3641	1.7962	2.4010	2.3559	2.3770
C2	1.5462		2.1757	2.3632	2.7586	1.3445	1.3547	1.3512
H3	1.0963	2.1757		2.0201	2.3699	3.3246	2.6305	2.6316
F4	1.3641	2.3632	2.0201		2.6045	2.7973	2.7211	3.5392
Cl5	1.7962	2.7586	2.3699	2.6045		3.0946	3.9536	3.0699
F6	2.4010	1.3445	3.3246	2.7973	3.0946		2.1923	2.1968
F7	2.3559	1.3547	2.6305	2.7211	3.9536	2.1923		2.1938
F8	2.3770	1.3512	2.6316	3.5392	3.0699	2.1968	2.1938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.509	C1	C2	F7	108.056
C1	C2	F8	109.940	C2	C1	H3	109.021
C2	C1	F4	108.652	C2	C1	Cl5	111.505
H3	C1	F4	109.659	H3	C1	Cl5	107.431
F4	C1	Cl5	110.547	F6	C2	F7	109.010
F6	C2	F8	109.485	F7	C2	F8	108.785

All results from a given calculation for CF₃CHFCl (1,1,1,2-tetrafluorochloroethane)

using model chemistry: B97D3/6-31G*

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	-0.027
2	C	0.777
3	H	0.209
4	F	-0.235
5	Cl	-0.012
6	F	-0.229
7	F	-0.246
8	F	-0.238

	x	y	z	Total
	-0.050	0.168	-1.276	1.288
CHELPG
AIM
ESP

	x	y	z
x	5.880	-0.865	0.338
y	-0.865	4.838	-0.185
z	0.338	-0.185	4.271

<r²>	223.364
(<r²>)^1/2	14.945

All results from a given calculation for CF3CHFCl (1,1,1,2-tetrafluorochloroethane)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CF₃CHFCl (1,1,1,2-tetrafluorochloroethane)