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	hartrees
Energy at 0K	-936.590862
Energy at 298.15K	-936.593906
HF Energy	-936.590862
Nuclear repulsion energy	419.201977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3014	6.55
2	A	1378	1335	26.78
3	A	1292	1251	28.88
4	A	1275	1235	140.79
5	A	1187	1150	286.92
6	A	1145	1109	240.40
7	A	1103	1068	99.08
8	A	864	837	69.11
9	A	800	774	60.71
10	A	684	663	36.27
11	A	560	542	4.24
12	A	515	498	6.92
13	A	439	425	1.91
14	A	366	355	0.09
15	A	311	301	0.83
16	A	226	219	2.44
17	A	177	171	1.39
18	A	69	66	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.453	0.485	-0.465
C2	-0.864	-0.171	-0.001
H3	0.460	0.555	-1.552
F4	0.532	1.728	0.073
Cl5	1.852	-0.490	0.023
F6	-0.921	-0.286	1.325
F7	-1.887	0.595	-0.408
F8	-0.999	-1.383	-0.552

	C1	C2	H3	F4	Cl5	F6	F7	F8
C1		1.5431	1.0895	1.3569	1.7739	2.3847	2.3430	2.3677
C2	1.5431		2.1649	2.3585	2.7354	1.3321	1.3409	1.3380
H3	1.0895	2.1649		2.0054	2.3477	3.3003	2.6107	2.6239
F4	1.3569	2.3585	2.0054		2.5823	2.7815	2.7138	3.5234
Cl5	1.7739	2.7354	2.3477	2.5823		3.0709	3.9170	3.0429
F6	2.3847	1.3321	3.3003	2.7815	3.0709		2.1708	2.1755
F7	2.3430	1.3409	2.6107	2.7138	3.9170	2.1708		2.1725
F8	2.3677	1.3380	2.6239	3.5234	3.0429	2.1755	2.1725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.865	C1	C2	F7	108.459
C1	C2	F8	110.324	C2	C1	H3	109.431
C2	C1	F4	108.661	C2	C1	Cl5	110.918
H3	C1	F4	109.637	H3	C1	Cl5	107.748
F4	C1	Cl5	110.431	F6	C2	F7	108.606
F6	C2	F8	109.125	F7	C2	F8	108.381

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

using model chemistry: TPSSh/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	0.160
2	C	0.463
3	H	0.096
4	F	-0.166
5	Cl	-0.113
6	F	-0.140
7	F	-0.151
8	F	-0.148

	x	y	z	Total
	0.291	0.088	-1.339	1.373
CHELPG
AIM
ESP

	x	y	z
x	6.448	-0.767	0.297
y	-0.767	5.516	-0.162
z	0.297	-0.162	4.888

<r²>	220.707
(<r²>)^1/2	14.856

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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