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	hartrees
Energy at 0K	-1197.663403
Energy at 298.15K	-1197.666775
HF Energy	-1197.663403
Nuclear repulsion energy	376.184716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3014	0.20
2	A	1387	1343	5.53
3	A	1278	1238	7.33
4	A	1113	1078	157.01
5	A	1053	1020	122.67
6	A	807	781	101.93
7	A	445	431	2.33
8	A	302	292	1.13
9	A	156	151	0.48
10	A	74	71	0.61
11	B	3125	3026	9.43
12	B	1330	1288	5.12
13	B	1220	1181	27.41
14	B	1065	1031	31.42
15	B	795	770	101.26
16	B	427	413	11.06
17	B	376	364	6.38
18	B	317	307	11.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.221	0.731	0.401
C2	0.221	-0.731	0.401
H3	-1.303	0.831	0.340
H4	1.303	-0.831	0.340
F5	0.221	1.304	1.559
F6	-0.221	-1.304	1.559
Cl7	0.497	1.593	-0.987
Cl8	-0.497	-1.593	-0.987

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5281	1.0881	2.1835	1.3646	2.3411	1.7843	2.7210
C2	1.5281		2.1835	1.0881	2.3411	1.3646	2.7210	1.7843
H3	1.0881	2.1835		3.0908	2.0071	2.6855	2.3622	2.8787
H4	2.1835	1.0881	3.0908		2.6855	2.0071	2.8787	2.3622
F5	1.3646	2.3411	2.0071	2.6855		2.6442	2.5766	3.9220
F6	2.3411	1.3646	2.6855	2.0071	2.6442		3.9220	2.5766
Cl7	1.7843	2.7210	2.3622	2.8787	2.5766	3.9220		3.3368
Cl8	2.7210	1.7843	2.8787	2.3622	3.9220	2.5766	3.3368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.055	C1	C2	F6	107.919
C1	C2	Cl8	110.227	C2	C1	H3	112.055
C2	C1	F5	107.919	C2	C1	Cl7	110.227
H3	C1	F5	109.317	H3	C1	Cl7	108.194
H4	C2	F6	109.317	H4	C2	Cl8	108.194
F5	C1	Cl7	109.092	F6	C2	Cl8	109.092

All results from a given calculation for CHFClCHFCl (1,2-dichloro-1,2-difluoroethane RR)

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	0.198
2	C	0.198
3	H	0.101
4	H	0.101
5	F	-0.173
6	F	-0.173
7	Cl	-0.126
8	Cl	-0.126

	x	y	z	Total
	0.000	0.000	-0.222	0.222
CHELPG
AIM
ESP

	x	y	z
x	5.940	0.740	0.000
y	0.740	7.603	0.000
z	0.000	0.000	7.941

<r²>	246.776
(<r²>)^1/2	15.709