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	hartrees
Energy at 0K	-936.390584
Energy at 298.15K	-936.393576
HF Energy	-936.390584
Nuclear repulsion energy	417.393973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3030	4.53
2	A	1380	1328	24.91
3	A	1306	1257	4.72
4	A	1278	1230	164.61
5	A	1181	1137	300.08
6	A	1147	1104	254.14
7	A	1092	1051	112.67
8	A	865	832	86.60
9	A	802	772	54.83
10	A	675	650	38.04
11	A	551	530	4.44
12	A	506	487	7.99
13	A	436	419	2.21
14	A	364	350	0.16
15	A	308	297	0.75
16	A	225	217	2.61
17	A	176	169	1.56
18	A	69	66	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.458	0.481	-0.465
C2	-0.869	-0.170	-0.000
H3	0.464	0.555	-1.554
F4	0.538	1.731	0.074
Cl5	1.862	-0.492	0.024
F6	-0.931	-0.289	1.332
F7	-1.891	0.605	-0.410
F8	-1.011	-1.386	-0.557

	C1	C2	H3	F4	Cl5	F6	F7	F8
C1		1.5488	1.0919	1.3633	1.7768	2.3973	2.3529	2.3768
C2	1.5488		2.1714	2.3660	2.7496	1.3386	1.3471	1.3447
H3	1.0919	2.1714		2.0095	2.3539	3.3142	2.6186	2.6333
F4	1.3633	2.3660	2.0095		2.5876	2.7963	2.7210	3.5369
Cl5	1.7768	2.7496	2.3539	2.5876		3.0905	3.9343	3.0640
F6	2.3973	1.3386	3.3142	2.7963	3.0905		2.1807	2.1854
F7	2.3529	1.3471	2.6186	2.7210	3.9343	2.1807		2.1820
F8	2.3768	1.3447	2.6333	3.5369	3.0640	2.1854	2.1820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	112.053	C1	C2	F7	108.484
C1	C2	F8	110.262	C2	C1	H3	109.411
C2	C1	F4	108.509	C2	C1	Cl5	111.361
H3	C1	F4	109.365	H3	C1	Cl5	107.880
F4	C1	Cl5	110.292	F6	C2	F7	108.578
F6	C2	F8	109.068	F7	C2	F8	108.307

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

using model chemistry: TPSSh/6-31+G**

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	-0.086
2	C	0.762
3	H	0.226
4	F	-0.210
5	Cl	0.107
6	F	-0.259
7	F	-0.280
8	F	-0.261

	x	y	z	Total
	0.447	-0.017	-1.463	1.529
CHELPG
AIM
ESP

	x	y	z
x	6.768	-0.741	0.285
y	-0.741	5.882	-0.101
z	0.285	-0.101	5.268

<r²>	222.953
(<r²>)^1/2	14.932

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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