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	hartrees
Energy at 0K	-933.785863
Energy at 298.15K	-933.789357
HF Energy	-933.785863
Nuclear repulsion energy	425.673726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3296	2981	6.95
2	A	1550	1402	46.41
3	A	1450	1311	122.94
4	A	1437	1299	93.01
5	A	1373	1242	291.85
6	A	1306	1182	241.11
7	A	1248	1129	145.60
8	A	970	878	82.68
9	A	889	804	56.68
10	A	768	694	48.35
11	A	630	570	6.27
12	A	581	526	10.35
13	A	491	444	2.36
14	A	413	374	0.32
15	A	348	315	1.28
16	A	258	234	2.72
17	A	200	181	1.57
18	A	81	73	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.449	0.479	-0.460
C2	-0.859	-0.166	-0.002
H3	0.449	0.556	-1.534
F4	0.528	1.693	0.077
Cl5	1.840	-0.484	0.025
F6	-0.919	-0.294	1.294
F7	-1.860	0.589	-0.388
F8	-1.002	-1.345	-0.552

	C1	C2	H3	F4	Cl5	F6	F7	F8
C1		1.5285	1.0765	1.3299	1.7599	2.3549	2.3129	2.3322
C2	1.5285		2.1392	2.3205	2.7180	1.3040	1.3119	1.3087
H3	1.0765	2.1392		1.9734	2.3338	3.2541	2.5775	2.5842
F4	1.3299	2.3205	1.9734		2.5426	2.7428	2.6715	3.4588
Cl5	1.7599	2.7180	2.3338	2.5426		3.0428	3.8748	3.0252
F6	2.3549	1.3040	3.2541	2.7428	3.0428		2.1205	2.1260
F7	2.3129	1.3119	2.5775	2.6715	3.8748	2.1205		2.1217
F8	2.3322	1.3087	2.5842	3.4588	3.0252	2.1260	2.1217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	112.242	C1	C2	F7	108.797
C1	C2	F8	110.335	C2	C1	H3	109.175
C2	C1	F4	108.347	C2	C1	Cl5	111.295
H3	C1	F4	109.733	H3	C1	Cl5	108.308
F4	C1	Cl5	109.969	F6	C2	F7	108.315
F6	C2	F8	108.922	F7	C2	F8	108.123

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

using model chemistry: HF/daug-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	0.587
2	C	2.476
3	H	0.629
4	F	-0.812
5	Cl	-0.649
6	F	-0.713
7	F	-0.776
8	F	-0.741

	x	y	z	Total
	0.382	0.032	-1.486	1.535
CHELPG
AIM
ESP

	x	y	z
x	6.558	-0.542	0.217
y	-0.542	5.733	-0.096
z	0.217	-0.096	5.304

<r²>	216.320
(<r²>)^1/2	14.708

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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