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	hartrees
Energy at 0K	-936.594209
Energy at 298.15K	-936.597317
HF Energy	-936.594209
Nuclear repulsion energy	418.034535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3020	5.31
2	A	1389	1341	25.59
3	A	1307	1262	5.67
4	A	1277	1232	175.80
5	A	1185	1144	288.49
6	A	1149	1109	262.15
7	A	1102	1063	122.71
8	A	866	836	73.87
9	A	802	774	62.61
10	A	693	669	38.98
11	A	567	548	4.43
12	A	525	507	7.92
13	A	445	430	1.88
14	A	370	358	0.12
15	A	318	307	1.02
16	A	239	231	2.86
17	A	186	179	1.78
18	A	69	67	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	0.489	-0.466
C2	-0.864	-0.170	-0.001
H3	0.451	0.563	-1.552
F4	0.524	1.733	0.075
Cl5	1.866	-0.487	0.024
F6	-0.923	-0.307	1.325
F7	-1.897	0.596	-0.393
F8	-1.003	-1.378	-0.568

	C1	C2	H3	F4	Cl5	F6	F7	F8
C1		1.5414	1.0882	1.3585	1.7883	2.3926	2.3499	2.3672
C2	1.5414		2.1618	2.3568	2.7486	1.3344	1.3446	1.3412
H3	1.0882	2.1618		2.0047	2.3635	3.3048	2.6186	2.6172
F4	1.3585	2.3568	2.0047		2.5939	2.7959	2.7153	3.5243
Cl5	1.7883	2.7486	2.3635	2.5939		3.0828	3.9378	3.0623
F6	2.3926	1.3344	3.3048	2.7959	3.0828		2.1720	2.1767
F7	2.3499	1.3446	2.6186	2.7153	3.9378	2.1720		2.1736
F8	2.3672	1.3412	2.6172	3.5243	3.0623	2.1767	2.1736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	112.405	C1	C2	F7	108.831
C1	C2	F8	110.217	C2	C1	H3	109.379
C2	C1	F4	108.555	C2	C1	Cl5	111.052
H3	C1	F4	109.538	H3	C1	Cl5	108.015
F4	C1	Cl5	110.286	F6	C2	F7	108.337
F6	C2	F8	108.889	F7	C2	F8	108.050

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

using model chemistry: B3LYP/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	0.027
2	C	0.422
3	H	0.182
4	F	-0.164
5	Cl	-0.040
6	F	-0.133
7	F	-0.149
8	F	-0.144

	x	y	z	Total
	0.468	-0.011	-1.459	1.532
CHELPG
AIM
ESP

	x	y	z
x	6.180	-0.825	0.333
y	-0.825	5.319	-0.149
z	0.333	-0.149	4.709

<r²>	222.907
(<r²>)^1/2	14.930

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

using model chemistry: B3LYP/TZVP

States and conformations

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