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	hartrees
Energy at 0K	-1191.781296
Energy at 298.15K	-1191.784502
HF Energy	-1191.781296
Nuclear repulsion energy	372.239546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3034	1.57
2	A	1403	1355	0.77
3	A	1304	1259	19.80
4	A	1098	1061	133.69
5	A	1034	999	39.80
6	A	773	746	95.04
7	A	419	404	5.61
8	A	278	268	1.02
9	A	155	150	1.52
10	A	75	72	0.63
11	B	3157	3049	9.16
12	B	1340	1294	3.01
13	B	1258	1215	23.20
14	B	1066	1029	13.20
15	B	738	713	117.17
16	B	393	379	7.85
17	B	351	339	17.64
18	B	324	313	11.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.243	0.726	0.416
C2	0.243	-0.726	0.416
H3	-1.330	0.781	0.374
H4	1.330	-0.781	0.374
F5	0.243	1.318	1.592
F6	-0.243	-1.318	1.592
Cl7	0.427	1.600	-1.012
Cl8	-0.427	-1.600	-1.012

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5315	1.0893	2.1789	1.4030	2.3579	1.8036	2.7361
C2	1.5315		2.1789	1.0893	2.3579	1.4030	2.7361	1.8036
H3	1.0893	2.1789		3.0848	2.0605	2.6587	2.3835	2.8996
H4	2.1789	1.0893	3.0848		2.6587	2.0605	2.8996	2.3835
F5	1.4030	2.3579	2.0605	2.6587		2.6801	2.6254	3.9679
F6	2.3579	1.4030	2.6587	2.0605	2.6801		3.9679	2.6254
Cl7	1.8036	2.7361	2.3835	2.8996	2.6254	3.9679		3.3129
Cl8	2.7361	1.8036	2.8996	2.3835	3.9679	2.6254	3.3129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.373	C1	C2	F6	106.855
C1	C2	Cl8	109.984	C2	C1	H3	111.373
C2	C1	F5	106.855	C2	C1	Cl7	109.984
H3	C1	F5	110.904	H3	C1	Cl7	108.421
H4	C2	F6	110.904	H4	C2	Cl8	108.421
F5	C1	Cl7	109.286	F6	C2	Cl8	109.286

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

using model chemistry: TPSSh/3-21G*

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	-0.041
2	C	-0.041
3	H	0.292
4	H	0.292
5	F	-0.251
6	F	-0.251
7	Cl	0.001
8	Cl	0.001

	x	y	z	Total
	0.000	0.000	-0.080	0.080
CHELPG
AIM
ESP

	x	y	z
x	4.507	0.788	0.000
y	0.788	6.040	0.000
z	0.000	0.000	6.837

<r²>	250.396
(<r²>)^1/2	15.824