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	hartrees
Energy at 0K	-1196.891392
Energy at 298.15K	-1196.894883
HF Energy	-1196.891392
Nuclear repulsion energy	377.566499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3011	0.09
2	A	1401	1339	8.22
3	A	1304	1245	12.65
4	A	1144	1093	175.71
5	A	1086	1037	119.17
6	A	848	810	97.22
7	A	467	446	1.11
8	A	312	299	1.23
9	A	165	158	0.56
10	A	78	74	0.66
11	B	3164	3023	7.30
12	B	1341	1281	7.59
13	B	1245	1190	22.67
14	B	1105	1055	31.68
15	B	841	804	104.88
16	B	435	416	11.15
17	B	393	375	8.57
18	B	334	320	12.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.226	0.729	0.396
C2	0.226	-0.729	0.396
H3	-1.315	0.811	0.363
H4	1.315	-0.811	0.363
F5	0.226	1.296	1.550
F6	-0.226	-1.296	1.550
Cl7	0.451	1.606	-0.982
Cl8	-0.451	-1.606	-0.982

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5274	1.0926	2.1791	1.3621	2.3305	1.7680	2.7210
C2	1.5274		2.1791	1.0926	2.3305	1.3621	2.7210	1.7680
H3	1.0926	2.1791		3.0898	2.0047	2.6516	2.3581	2.8973
H4	2.1791	1.0926	3.0898		2.6516	2.0047	2.8973	2.3581
F5	1.3621	2.3305	2.0047	2.6516		2.6302	2.5604	3.9097
F6	2.3305	1.3621	2.6516	2.0047	2.6302		3.9097	2.5604
Cl7	1.7680	2.7210	2.3581	2.8973	2.5604	3.9097		3.3361
Cl8	2.7210	1.7680	2.8973	2.3581	3.9097	2.5604	3.3361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.474	C1	C2	F6	107.379
C1	C2	Cl8	111.104	C2	C1	H3	111.474
C2	C1	F5	107.379	C2	C1	Cl7	111.104
H3	C1	F5	109.017	H3	C1	Cl7	108.735
H4	C2	F6	109.017	H4	C2	Cl8	108.735
F5	C1	Cl7	109.082	F6	C2	Cl8	109.082

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

using model chemistry: PBE1PBE/6-31+G**

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	-0.097
2	C	-0.097
3	H	0.232
4	H	0.232
5	F	-0.220
6	F	-0.220
7	Cl	0.084
8	Cl	0.084

	x	y	z	Total
	0.000	0.000	-0.541	0.541
CHELPG
AIM
ESP

	x	y	z
x	6.086	0.681	0.000
y	0.681	7.535	0.000
z	0.000	0.000	7.908

<r²>	246.031
(<r²>)^1/2	15.685