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	hartrees
Energy at 0K	-1197.670499
Energy at 298.15K	-1197.673912
HF Energy	-1197.670499
Nuclear repulsion energy	375.468107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	3013	0.05
2	A	1388	1343	4.66
3	A	1284	1242	6.84
4	A	1106	1070	141.27
5	A	1048	1014	130.80
6	A	809	783	104.59
7	A	448	434	1.87
8	A	308	298	1.25
9	A	163	157	0.33
10	A	73	71	0.59
11	B	3126	3025	6.93
12	B	1335	1292	5.17
13	B	1230	1190	23.07
14	B	1058	1024	29.25
15	B	800	774	94.76
16	B	430	416	10.76
17	B	381	369	7.10
18	B	326	315	9.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.223	0.731	0.401
C2	0.223	-0.731	0.401
H3	-1.304	0.824	0.352
H4	1.304	-0.824	0.352
F5	0.223	1.305	1.558
F6	-0.223	-1.305	1.558
Cl7	0.478	1.610	-0.987
Cl8	-0.478	-1.610	-0.987

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5290	1.0869	2.1799	1.3652	2.3415	1.7863	2.7343
C2	1.5290		2.1799	1.0869	2.3415	1.3652	2.7343	1.7863
H3	1.0869	2.1799		3.0853	2.0043	2.6747	2.3638	2.8982
H4	2.1799	1.0869	3.0853		2.6747	2.0043	2.8982	2.3638
F5	1.3652	2.3415	2.0043	2.6747		2.6468	2.5758	3.9323
F6	2.3415	1.3652	2.6747	2.0043	2.6468		3.9323	2.5758
Cl7	1.7863	2.7343	2.3638	2.8982	2.5758	3.9323		3.3594
Cl8	2.7343	1.7863	2.8982	2.3638	3.9323	2.5758	3.3594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.768	C1	C2	F6	107.866
C1	C2	Cl8	110.891	C2	C1	H3	111.768
C2	C1	F5	107.866	C2	C1	Cl7	110.891
H3	C1	F5	109.118	H3	C1	Cl7	108.243
H4	C2	F6	109.118	H4	C2	Cl8	108.243
F5	C1	Cl7	108.906	F6	C2	Cl8	108.906

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.356
2	C	0.356
3	H	0.251
4	H	0.251
5	F	-0.410
6	F	-0.410
7	Cl	-0.196
8	Cl	-0.196

	x	y	z	Total
	0.000	0.000	-0.472	0.472
CHELPG
AIM
ESP

	x	y	z
x	7.253	0.700	0.000
y	0.700	9.033	0.000
z	0.000	0.000	9.029

<r²>	248.597
(<r²>)^1/2	15.767