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	hartrees
Energy at 0K	-1197.517178
Energy at 298.15K	-1197.520654
HF Energy	-1197.517178
Nuclear repulsion energy	377.035609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3019	0.05
2	A	1388	1330	6.45
3	A	1277	1224	5.83
4	A	1139	1092	126.08
5	A	1072	1027	155.42
6	A	836	801	89.82
7	A	462	443	0.83
8	A	309	296	1.09
9	A	164	157	0.34
10	A	76	73	0.64
11	B	3162	3030	7.01
12	B	1321	1266	5.96
13	B	1219	1168	19.50
14	B	1085	1040	30.13
15	B	830	796	92.64
16	B	433	415	10.38
17	B	388	372	7.30
18	B	332	318	10.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.223	0.730	0.399
C2	0.223	-0.730	0.399
H3	-1.313	0.822	0.350
H4	1.313	-0.822	0.350
F5	0.223	1.304	1.553
F6	-0.223	-1.304	1.553
Cl7	0.477	1.595	-0.984
Cl8	-0.477	-1.595	-0.984

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5260	1.0950	2.1840	1.3640	2.3380	1.7748	2.7165
C2	1.5260		2.1840	1.0950	2.3380	1.3640	2.7165	1.7748
H3	1.0950	2.1840		3.0983	2.0097	2.6747	2.3621	2.8843
H4	2.1840	1.0950	3.0983		2.6747	2.0097	2.8843	2.3621
F5	1.3640	2.3380	2.0097	2.6747		2.6451	2.5660	3.9148
F6	2.3380	1.3640	2.6747	2.0097	2.6451		3.9148	2.5660
Cl7	1.7748	2.7165	2.3621	2.8843	2.5660	3.9148		3.3292
Cl8	2.7165	1.7748	2.8843	2.3621	3.9148	2.5660	3.3292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.817	C1	C2	F6	107.865
C1	C2	Cl8	110.542	C2	C1	H3	111.817
C2	C1	F5	107.865	C2	C1	Cl7	110.542
H3	C1	F5	109.138	H3	C1	Cl7	108.461
H4	C2	F6	109.138	H4	C2	Cl8	108.461
F5	C1	Cl7	108.971	F6	C2	Cl8	108.971

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

using model chemistry: mPW1PW91/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	0.558
2	C	0.558
3	H	-0.061
4	H	-0.061
5	F	-0.437
6	F	-0.437
7	Cl	-0.061
8	Cl	-0.061

	x	y	z	Total
	0.000	0.000	-0.449	0.449
CHELPG
AIM
ESP

	x	y	z
x	6.980	0.695	0.000
y	0.695	8.686	0.000
z	0.000	0.000	8.735

<r²>	246.105
(<r²>)^1/2	15.688