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	hartrees
Energy at 0K	-1196.956452
Energy at 298.15K	-1196.959761
HF Energy	-1196.956452
Nuclear repulsion energy	373.376215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3039	3005	0.08
2	A	1342	1327	5.51
3	A	1244	1229	6.83
4	A	1070	1058	140.28
5	A	1017	1006	143.35
6	A	788	779	110.09
7	A	439	434	2.82
8	A	302	299	1.17
9	A	160	159	0.64
10	A	71	70	0.55
11	B	3052	3017	9.79
12	B	1296	1281	4.21
13	B	1185	1172	25.75
14	B	1022	1010	33.29
15	B	777	768	95.96
16	B	420	415	12.01
17	B	372	368	7.56
18	B	314	311	10.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.220	0.736	0.405
C2	0.220	-0.736	0.405
H3	-1.312	0.835	0.341
H4	1.312	-0.835	0.341
F5	0.220	1.312	1.571
F6	-0.220	-1.312	1.571
Cl7	0.500	1.605	-0.995
Cl8	-0.500	-1.605	-0.995

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5361	1.0981	2.1947	1.3736	2.3573	1.7982	2.7422
C2	1.5361		2.1947	1.0981	2.3573	1.3736	2.7422	1.7982
H3	1.0981	2.1947		3.1095	2.0216	2.7048	2.3794	2.8982
H4	2.1947	1.0981	3.1095		2.7048	2.0216	2.8982	2.3794
F5	1.3736	2.3573	2.0216	2.7048		2.6615	2.5982	3.9521
F6	2.3573	1.3736	2.7048	2.0216	2.6615		3.9521	2.5982
Cl7	1.7982	2.7422	2.3794	2.8982	2.5982	3.9521		3.3630
Cl8	2.7422	1.7982	2.8982	2.3794	3.9521	2.5982	3.3630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.772	C1	C2	F6	108.092
C1	C2	Cl8	110.411	C2	C1	H3	111.772
C2	C1	F5	108.092	C2	C1	Cl7	110.411
H3	C1	F5	109.240	H3	C1	Cl7	108.026
H4	C2	F6	109.240	H4	C2	Cl8	108.026
F5	C1	Cl7	109.271	F6	C2	Cl8	109.271

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.005
2	C	-0.005
3	H	0.183
4	H	0.183
5	F	-0.134
6	F	-0.134
7	Cl	-0.045
8	Cl	-0.045

	x	y	z	Total
	0.000	0.000	-0.456	0.456
CHELPG
AIM
ESP

	x	y	z
x	5.848	0.783	0.000
y	0.783	7.389	0.000
z	0.000	0.000	8.007

<r²>	250.545
(<r²>)^1/2	15.829