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	hartrees
Energy at 0K	-1196.783872
Energy at 298.15K	-1196.787172
HF Energy	-1196.783872
Nuclear repulsion energy	373.612035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3048	2998	0.51
2	A	1364	1341	9.84
3	A	1269	1248	17.19
4	A	1106	1088	206.01
5	A	1049	1032	47.84
6	A	797	784	99.38
7	A	438	431	4.48
8	A	302	297	1.10
9	A	157	154	0.67
10	A	76	75	0.54
11	B	3060	3009	17.81
12	B	1314	1293	6.09
13	B	1205	1185	31.46
14	B	1080	1062	24.06
15	B	777	764	113.29
16	B	420	413	10.03
17	B	371	364	6.81
18	B	318	313	10.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.223	0.736	0.402
C2	0.223	-0.736	0.402
H3	-1.320	0.824	0.340
H4	1.320	-0.824	0.340
F5	0.223	1.292	1.570
F6	-0.223	-1.292	1.570
Cl7	0.485	1.621	-0.993
Cl8	-0.485	-1.621	-0.993

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5378	1.1020	2.1951	1.3684	2.3401	1.7979	2.7513
C2	1.5378		2.1951	1.1020	2.3401	1.3684	2.7513	1.7979
H3	1.1020	2.1951		3.1122	2.0282	2.6818	2.3818	2.9071
H4	2.1951	1.1020	3.1122		2.6818	2.0282	2.9071	2.3818
F5	1.3684	2.3401	2.0282	2.6818		2.6229	2.5968	3.9442
F6	2.3401	1.3684	2.6818	2.0282	2.6229		3.9442	2.5968
Cl7	1.7979	2.7513	2.3818	2.9071	2.5968	3.9442		3.3844
Cl8	2.7513	1.7979	2.9071	2.3818	3.9442	2.5968	3.3844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.447	C1	C2	F6	107.115
C1	C2	Cl8	110.892	C2	C1	H3	111.447
C2	C1	F5	107.115	C2	C1	Cl7	110.892
H3	C1	F5	109.902	H3	C1	Cl7	108.027
H4	C2	F6	109.902	H4	C2	Cl8	108.027
F5	C1	Cl7	109.449	F6	C2	Cl8	109.449

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

using model chemistry: PBEPBEultrafine/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	0.013
2	C	0.013
3	H	0.217
4	H	0.217
5	F	-0.219
6	F	-0.219
7	Cl	-0.011
8	Cl	-0.011

	x	y	z	Total
	0.000	0.000	0.203	0.203
CHELPG
AIM
ESP

	x	y	z
x	5.133	0.804	0.000
y	0.804	6.729	0.000
z	0.000	0.000	7.175

<r²>	249.977
(<r²>)^1/2	15.811