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	hartrees
Energy at 0K	-936.282158
Energy at 298.15K	-936.285018
HF Energy	-936.282158
Nuclear repulsion energy	413.343706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3027	12.54
2	A	1355	1344	17.85
3	A	1279	1269	6.85
4	A	1242	1232	160.03
5	A	1164	1154	247.33
6	A	1123	1114	221.09
7	A	1077	1069	98.23
8	A	829	823	56.69
9	A	764	758	76.28
10	A	657	651	37.45
11	A	538	534	4.78
12	A	495	491	6.55
13	A	420	417	2.10
14	A	349	346	0.21
15	A	302	300	0.74
16	A	224	222	2.31
17	A	177	176	1.45
18	A	66	65	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	0.486	-0.465
C2	-0.880	-0.180	0.002
H3	0.451	0.549	-1.563
F4	0.517	1.745	0.070
Cl5	1.888	-0.483	0.022
F6	-0.932	-0.289	1.344
F7	-1.909	0.598	-0.417
F8	-1.005	-1.407	-0.556

	C1	C2	H3	F4	Cl5	F6	F7	F8
C1		1.5590	1.1004	1.3698	1.8014	2.4040	2.3618	2.3894
C2	1.5590		2.1801	2.3801	2.7849	1.3472	1.3561	1.3536
H3	1.1004	2.1801		2.0257	2.3760	3.3262	2.6237	2.6385
F4	1.3698	2.3801	2.0257		2.6169	2.8035	2.7274	3.5563
Cl5	1.8014	2.7849	2.3760	2.6169		3.1199	3.9721	3.0916
F6	2.4040	1.3472	3.3262	2.8035	3.1199		2.2004	2.2053
F7	2.3618	1.3561	2.6237	2.7274	3.9721	2.2004		2.2038
F8	2.3894	1.3536	2.6385	3.5563	3.0916	2.2053	2.2038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	111.413	C1	C2	F7	108.027
C1	C2	F8	110.047	C2	C1	H3	108.900
C2	C1	F4	108.537	C2	C1	Cl5	111.738
H3	C1	F4	109.696	H3	C1	Cl5	107.463
F4	C1	Cl5	110.480	F6	C2	F7	108.974
F6	C2	F8	109.480	F7	C2	F8	108.846

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

using model chemistry: BLYP/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	-0.008
2	C	0.726
3	H	0.189
4	F	-0.222
5	Cl	-0.022
6	F	-0.213
7	F	-0.229
8	F	-0.221

	x	y	z	Total
	-0.086	0.196	-1.261	1.279
CHELPG
AIM
ESP

	x	y	z
x	6.003	-0.895	0.349
y	-0.895	4.899	-0.183
z	0.349	-0.183	4.318

<r²>	226.076
(<r²>)^1/2	15.036

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

using model chemistry: BLYP/6-31G*

States and conformations

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