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	hartrees
Energy at 0K	-1196.867017
Energy at 298.15K	-1196.870526
HF Energy	-1196.867017
Nuclear repulsion energy	377.778335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3008	0.73
2	A	1427	1360	12.51
3	A	1327	1265	20.32
4	A	1171	1116	213.36
5	A	1105	1053	50.35
6	A	850	810	91.16
7	A	465	443	2.46
8	A	315	301	1.22
9	A	164	156	0.71
10	A	81	77	0.65
11	B	3168	3019	14.61
12	B	1370	1306	7.64
13	B	1258	1199	30.86
14	B	1146	1092	24.77
15	B	837	798	116.25
16	B	439	419	11.11
17	B	392	374	7.61
18	B	335	320	12.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.223	0.730	0.395
C2	0.223	-0.730	0.395
H3	-1.311	0.811	0.344
H4	1.311	-0.811	0.344
F5	0.223	1.280	1.550
F6	-0.223	-1.280	1.550
Cl7	0.470	1.609	-0.980
Cl8	-0.470	-1.609	-0.980

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5261	1.0927	2.1746	1.3539	2.3175	1.7731	2.7244
C2	1.5261		2.1746	1.0927	2.3175	1.3539	2.7244	1.7731
H3	1.0927	2.1746		3.0832	2.0065	2.6476	2.3580	2.8838
H4	2.1746	1.0927	3.0832		2.6476	2.0065	2.8838	2.3580
F5	1.3539	2.3175	2.0065	2.6476		2.5978	2.5633	3.9017
F6	2.3175	1.3539	2.6476	2.0065	2.5978		3.9017	2.5633
Cl7	1.7731	2.7244	2.3580	2.8838	2.5633	3.9017		3.3517
Cl8	2.7244	1.7731	2.8838	2.3580	3.9017	2.5633	3.3517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.200	C1	C2	F6	107.008
C1	C2	Cl8	111.113	C2	C1	H3	111.200
C2	C1	F5	107.008	C2	C1	Cl7	111.113
H3	C1	F5	109.729	H3	C1	Cl7	108.390
H4	C2	F6	109.729	H4	C2	Cl8	108.390
F5	C1	Cl7	109.381	F6	C2	Cl8	109.381

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

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

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	0.025
2	C	0.025
3	H	0.236
4	H	0.236
5	F	-0.256
6	F	-0.256
7	Cl	-0.005
8	Cl	-0.005

	x	y	z	Total
	0.000	0.000	-0.014	0.014
CHELPG
AIM
ESP

	x	y	z
x	4.966	0.748	0.000
y	0.748	6.358	0.000
z	0.000	0.000	6.789

<r²>	245.349
(<r²>)^1/2	15.664