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	hartrees
Energy at 0K	-933.763186
Energy at 298.15K	-933.766709
HF Energy	-933.763186
Nuclear repulsion energy	424.974288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3314	3011	6.89
2	A	1554	1412	47.41
3	A	1456	1323	59.66
4	A	1444	1312	188.88
5	A	1379	1253	316.90
6	A	1310	1190	265.33
7	A	1253	1139	162.59
8	A	969	881	89.04
9	A	890	809	57.49
10	A	770	699	53.13
11	A	633	575	6.86
12	A	585	531	12.91
13	A	492	447	2.65
14	A	414	376	0.40
15	A	349	317	1.51
16	A	261	237	3.80
17	A	202	184	2.31
18	A	79	72	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.447	0.483	-0.459
C2	-0.861	-0.167	-0.001
H3	0.445	0.560	-1.533
F4	0.523	1.698	0.079
Cl5	1.847	-0.483	0.025
F6	-0.923	-0.298	1.295
F7	-1.864	0.586	-0.389
F8	-0.998	-1.346	-0.554

	C1	C2	H3	F4	Cl5	F6	F7	F8
C1		1.5307	1.0769	1.3302	1.7677	2.3585	2.3147	2.3337
C2	1.5307		2.1397	2.3239	2.7260	1.3045	1.3127	1.3096
H3	1.0769	2.1397		1.9742	2.3403	3.2562	2.5769	2.5833
F4	1.3302	2.3239	1.9742		2.5511	2.7486	2.6752	3.4616
Cl5	1.7677	2.7260	2.3403	2.5511		3.0524	3.8837	3.0290
F6	2.3585	1.3045	3.2562	2.7486	3.0524		2.1222	2.1270
F7	2.3147	1.3127	2.5769	2.6752	3.8837	2.1222		2.1235
F8	2.3337	1.3096	2.5833	3.4616	3.0290	2.1270	2.1235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	112.331	C1	C2	F7	108.749
C1	C2	F8	110.250	C2	C1	H3	109.041
C2	C1	F4	108.437	C2	C1	Cl5	111.270
H3	C1	F4	109.754	H3	C1	Cl5	108.252
F4	C1	Cl5	110.072	F6	C2	F7	108.355
F6	C2	F8	108.906	F7	C2	F8	108.144

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

using model chemistry: HF/TZVP

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	0.205
2	C	0.590
3	H	0.133
4	F	-0.216
5	Cl	-0.097
6	F	-0.197
7	F	-0.210
8	F	-0.207

	x	y	z	Total
	0.428	0.006	-1.610	1.666
CHELPG
AIM
ESP

	x	y	z
x	5.473	-0.755	0.321
y	-0.755	4.686	-0.152
z	0.321	-0.152	4.214

<r²>	217.295
(<r²>)^1/2	14.741

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

using model chemistry: HF/TZVP

States and conformations

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