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	hartrees
Energy at 0K	-1197.663197
Energy at 298.15K	-1197.666618
HF Energy	-1197.663197
Nuclear repulsion energy	375.647652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	3008	0.19
2	A	1392	1345	5.85
3	A	1286	1243	7.20
4	A	1114	1077	164.36
5	A	1056	1021	108.42
6	A	810	783	100.21
7	A	448	433	2.22
8	A	310	299	1.31
9	A	163	158	0.45
10	A	74	71	0.58
11	B	3125	3021	9.61
12	B	1340	1295	5.19
13	B	1228	1188	26.94
14	B	1072	1036	28.48
15	B	800	773	100.07
16	B	431	416	11.49
17	B	382	369	7.03
18	B	326	316	9.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.222	0.731	0.402
C2	0.222	-0.731	0.402
H3	-1.303	0.823	0.348
H4	1.303	-0.823	0.348
F5	0.222	1.301	1.558
F6	-0.222	-1.301	1.558
Cl7	0.482	1.609	-0.987
Cl8	-0.482	-1.609	-0.987

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5282	1.0870	2.1781	1.3625	2.3381	1.7874	2.7338
C2	1.5282		2.1781	1.0870	2.3381	1.3625	2.7338	1.7874
H3	1.0870	2.1781		3.0829	2.0044	2.6735	2.3634	2.8931
H4	2.1781	1.0870	3.0829		2.6735	2.0044	2.8931	2.3634
F5	1.3625	2.3381	2.0044	2.6735		2.6402	2.5762	3.9292
F6	2.3381	1.3625	2.6735	2.0044	2.6402		3.9292	2.5762
Cl7	1.7874	2.7338	2.3634	2.8931	2.5762	3.9292		3.3590
Cl8	2.7338	1.7874	2.8931	2.3634	3.9292	2.5762	3.3590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.679	C1	C2	F6	107.828
C1	C2	Cl8	110.842	C2	C1	H3	111.679
C2	C1	F5	107.828	C2	C1	Cl7	110.842
H3	C1	F5	109.316	H3	C1	Cl7	108.137
H4	C2	F6	109.316	H4	C2	Cl8	108.137
F5	C1	Cl7	109.000	F6	C2	Cl8	109.000

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

using model chemistry: B3LYPultrafine/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	0.189
2	C	0.189
3	H	0.111
4	H	0.111
5	F	-0.182
6	F	-0.182
7	Cl	-0.118
8	Cl	-0.118

	x	y	z	Total
	0.000	0.000	-0.309	0.309
CHELPG
AIM
ESP

	x	y	z
x	5.922	0.714	0.000
y	0.714	7.567	0.000
z	0.000	0.000	7.887

<r²>	248.108
(<r²>)^1/2	15.751