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	hartrees
Energy at 0K	-936.358198
Energy at 298.15K	-936.361192
HF Energy	-936.358198
Nuclear repulsion energy	418.363342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3021	10.51
2	A	1405	1348	25.38
3	A	1328	1274	5.53
4	A	1306	1253	175.28
5	A	1231	1181	266.80
6	A	1180	1132	224.38
7	A	1129	1083	102.58
8	A	872	837	68.54
9	A	805	773	67.30
10	A	681	653	39.94
11	A	557	535	5.04
12	A	510	489	8.12
13	A	436	418	2.38
14	A	365	350	0.05
15	A	309	296	0.70
16	A	223	214	2.69
17	A	176	169	1.70
18	A	67	64	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.447	0.482	-0.469
C2	-0.867	-0.177	0.001
H3	0.452	0.549	-1.560
F4	0.511	1.729	0.071
Cl5	1.862	-0.479	0.022
F6	-0.913	-0.286	1.332
F7	-1.890	0.593	-0.409
F8	-0.995	-1.395	-0.550

	C1	C2	H3	F4	Cl5	F6	F7	F8
C1		1.5431	1.0921	1.3597	1.7801	2.3839	2.3400	2.3682
C2	1.5431		2.1679	2.3528	2.7451	1.3363	1.3446	1.3423
H3	1.0921	2.1679		2.0132	2.3552	3.3043	2.6094	2.6248
F4	1.3597	2.3528	2.0132		2.5886	2.7704	2.6991	3.5225
Cl5	1.7801	2.7451	2.3552	2.5886		3.0743	3.9256	3.0536
F6	2.3839	1.3363	3.3043	2.7704	3.0743		2.1808	2.1858
F7	2.3400	1.3446	2.6094	2.6991	3.9256	2.1808		2.1846
F8	2.3682	1.3423	2.6248	3.5225	3.0536	2.1858	2.1846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.567	C1	C2	F7	108.060
C1	C2	F8	110.120	C2	C1	H3	109.512
C2	C1	F4	108.127	C2	C1	Cl5	111.188
H3	C1	F4	109.909	H3	C1	Cl5	107.752
F4	C1	Cl5	110.351	F6	C2	F7	108.873
F6	C2	F8	109.375	F7	C2	F8	108.787

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

using model chemistry: TPSSh/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	-0.039
2	C	0.801
3	H	0.228
4	F	-0.246
5	Cl	-0.006
6	F	-0.238
7	F	-0.255
8	F	-0.247

	x	y	z	Total
	-0.002	0.146	-1.351	1.359
CHELPG
AIM
ESP

	x	y	z
x	5.739	-0.838	0.338
y	-0.838	4.737	-0.187
z	0.338	-0.187	4.202

<r²>	221.040
(<r²>)^1/2	14.867

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

using model chemistry: TPSSh/6-31G*

States and conformations

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