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	hartrees
Energy at 0K	-1196.976506
Energy at 298.15K	-1196.979810
HF Energy	-1196.976506
Nuclear repulsion energy	374.774714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3027	3006	0.16
2	A	1332	1323	5.11
3	A	1231	1223	5.07
4	A	1079	1071	155.53
5	A	1024	1017	111.35
6	A	789	784	98.84
7	A	439	436	2.39
8	A	300	298	1.03
9	A	157	156	0.41
10	A	71	71	0.52
11	B	3040	3019	10.94
12	B	1282	1273	4.28
13	B	1177	1169	23.38
14	B	1035	1028	28.99
15	B	778	772	92.28
16	B	419	416	9.86
17	B	370	368	6.25
18	B	313	311	9.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.220	0.734	0.402
C2	0.220	-0.734	0.402
H3	-1.312	0.830	0.338
H4	1.312	-0.830	0.338
F5	0.220	1.309	1.566
F6	-0.220	-1.309	1.566
Cl7	0.496	1.598	-0.991
Cl8	-0.496	-1.598	-0.991

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5334	1.0976	2.1907	1.3706	2.3512	1.7886	2.7309
C2	1.5334		2.1907	1.0976	2.3512	1.3706	2.7309	1.7886
H3	1.0976	2.1907		3.1049	2.0207	2.6968	2.3715	2.8863
H4	2.1907	1.0976	3.1049		2.6968	2.0207	2.8863	2.3715
F5	1.3706	2.3512	2.0207	2.6968		2.6539	2.5879	3.9371
F6	2.3512	1.3706	2.6968	2.0207	2.6539		3.9371	2.5879
Cl7	1.7886	2.7309	2.3715	2.8863	2.5879	3.9371		3.3471
Cl8	2.7309	1.7886	2.8863	2.3715	3.9371	2.5879	3.3471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.674	C1	C2	F6	107.993
C1	C2	Cl8	110.347	C2	C1	H3	111.674
C2	C1	F5	107.993	C2	C1	Cl7	110.347
H3	C1	F5	109.412	H3	C1	Cl7	108.105
H4	C2	F6	109.412	H4	C2	Cl8	108.105
F5	C1	Cl7	109.285	F6	C2	Cl8	109.285

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

using model chemistry: PBEPBE/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	0.154
2	C	0.154
3	H	0.097
4	H	0.097
5	F	-0.146
6	F	-0.146
7	Cl	-0.105
8	Cl	-0.105

	x	y	z	Total
	0.000	0.000	-0.200	0.200
CHELPG
AIM
ESP

	x	y	z
x	6.123	0.726	0.000
y	0.726	7.856	0.000
z	0.000	0.000	8.164

<r²>	248.431
(<r²>)^1/2	15.762