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	hartrees
Energy at 0K	-1196.884306
Energy at 298.15K	-1196.887588
HF Energy	-1196.884306
Nuclear repulsion energy	373.138983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3047	3028	0.03
2	A	1315	1307	3.52
3	A	1213	1206	4.49
4	A	1075	1068	81.30
5	A	1009	1003	189.70
6	A	788	783	102.96
7	A	438	436	1.51
8	A	296	295	0.90
9	A	157	156	0.31
10	A	71	71	0.55
11	B	3059	3040	7.13
12	B	1257	1249	4.92
13	B	1162	1155	18.88
14	B	1006	1000	31.52
15	B	778	773	87.71
16	B	414	411	9.43
17	B	367	365	6.78
18	B	316	314	9.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.225	0.734	0.400
C2	0.225	-0.734	0.400
H3	-1.324	0.833	0.349
H4	1.324	-0.833	0.349
F5	0.225	1.315	1.572
F6	-0.225	-1.315	1.572
Cl7	0.488	1.608	-0.994
Cl8	-0.488	-1.608	-0.994

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5362	1.1047	2.2044	1.3831	2.3611	1.7933	2.7390
C2	1.5362		2.2044	1.1047	2.3611	1.3831	2.7390	1.7933
H3	1.1047	2.2044		3.1288	2.0314	2.7057	2.3848	2.9096
H4	2.2044	1.1047	3.1288		2.7057	2.0314	2.9096	2.3848
F5	1.3831	2.3611	2.0314	2.7057		2.6685	2.5966	3.9549
F6	2.3611	1.3831	2.7057	2.0314	2.6685		3.9549	2.5966
Cl7	1.7933	2.7390	2.3848	2.9096	2.5966	3.9549		3.3611
Cl8	2.7390	1.7933	2.9096	2.3848	3.9549	2.5966	3.3611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.136	C1	C2	F6	107.840
C1	C2	Cl8	110.463	C2	C1	H3	112.136
C2	C1	F5	107.840	C2	C1	Cl7	110.463
H3	C1	F5	108.965	H3	C1	Cl7	108.401
H4	C2	F6	108.965	H4	C2	Cl8	108.401
F5	C1	Cl7	108.981	F6	C2	Cl8	108.981

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.591
2	C	0.591
3	H	-0.146
4	H	-0.146
5	F	-0.390
6	F	-0.390
7	Cl	-0.055
8	Cl	-0.055

	x	y	z	Total
	0.000	0.000	-0.422	0.422
CHELPG
AIM
ESP

	x	y	z
x	7.382	0.749	0.000
y	0.749	9.294	0.000
z	0.000	0.000	9.361

<r²>	250.705
(<r²>)^1/2	15.834