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	hartrees
Energy at 0K	-1196.808296
Energy at 298.15K	-1196.811595
HF Energy	-1196.808296
Nuclear repulsion energy	374.915339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3022	2991	0.28
2	A	1341	1327	9.17
3	A	1236	1223	6.67
4	A	1106	1095	206.25
5	A	1035	1025	42.34
6	A	793	784	87.12
7	A	438	434	3.48
8	A	300	297	1.03
9	A	155	154	0.46
10	A	72	71	0.55
11	B	3035	3004	13.23
12	B	1295	1281	4.88
13	B	1174	1162	28.34
14	B	1078	1067	20.90
15	B	778	770	98.82
16	B	422	418	9.22
17	B	371	367	5.43
18	B	313	309	9.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.215	0.739	0.399
C2	0.215	-0.739	0.399
H3	-1.309	0.841	0.312
H4	1.309	-0.841	0.312
F5	0.215	1.293	1.562
F6	-0.215	-1.293	1.562
Cl7	0.526	1.602	-0.986
Cl8	-0.526	-1.602	-0.986

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5393	1.1020	2.1966	1.3582	2.3417	1.7929	2.7384
C2	1.5393		2.1966	1.1020	2.3417	1.3582	2.7384	1.7929
H3	1.1020	2.1966		3.1110	2.0227	2.7046	2.3729	2.8751
H4	2.1966	1.1020	3.1110		2.7046	2.0227	2.8751	2.3729
F5	1.3582	2.3417	2.0227	2.7046		2.6225	2.5860	3.9281
F6	2.3417	1.3582	2.7046	2.0227	2.6225		3.9281	2.5860
Cl7	1.7929	2.7384	2.3729	2.8751	2.5860	3.9281		3.3728
Cl8	2.7384	1.7929	2.8751	2.3729	3.9281	2.5860	3.3728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.460	C1	C2	F6	107.668
C1	C2	Cl8	110.299	C2	C1	H3	111.460
C2	C1	F5	107.668	C2	C1	Cl7	110.299
H3	C1	F5	110.167	H3	C1	Cl7	107.714
H4	C2	F6	110.167	H4	C2	Cl8	107.714
F5	C1	Cl7	109.532	F6	C2	Cl8	109.532

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.033
2	C	0.033
3	H	0.164
4	H	0.164
5	F	-0.068
6	F	-0.068
7	Cl	-0.129
8	Cl	-0.129

	x	y	z	Total
	0.000	0.000	0.245	0.245
CHELPG
AIM
ESP

	x	y	z
x	6.011	0.793	0.000
y	0.793	7.689	0.000
z	0.000	0.000	7.799

<r²>	248.221
(<r²>)^1/2	15.755