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	hartrees
Energy at 0K	-1182.940189
Energy at 298.15K	-1182.942951
HF Energy	-1182.940189
Nuclear repulsion energy	359.893390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	2917	0.44
2	A	1393	1273	19.69
3	A	1263	1154	15.38
4	A	1217	1112	115.54
5	A	975	891	1.22
6	A	788	720	51.64
7	A	433	395	8.20
8	A	256	234	0.13
9	A	132	121	0.54
10	A	47	43	1.27
11	B	3200	2923	3.38
12	B	1359	1242	12.12
13	B	1216	1111	4.02
14	B	1195	1092	27.83
15	B	779	712	74.76
16	B	427	391	10.39
17	B	360	329	3.70
18	B	278	254	10.54

Atom	x (Å)	y (Å)	z (Å)
C1	-0.184	0.789	0.425
C2	0.184	-0.789	0.425
H3	-1.277	0.943	0.193
H4	1.277	-0.943	0.193
F5	0.184	1.367	1.625
F6	-0.184	-1.367	1.625
Cl7	0.748	1.585	-1.022
Cl8	-0.748	-1.585	-1.022

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.6204	1.1280	2.2774	1.3819	2.4680	1.8957	2.8367
C2	1.6204		2.2774	1.1280	2.4680	1.3819	2.8367	1.8957
H3	1.1280	2.2774		3.1745	2.0887	2.9298	2.4470	2.8539
H4	2.2774	1.1280	3.1745		2.9298	2.0887	2.8539	2.4470
F5	1.3819	2.4680	2.0887	2.9298		2.7591	2.7149	4.0728
F6	2.4680	1.3819	2.9298	2.0887	2.7591		4.0728	2.7149
Cl7	1.8957	2.8367	2.4470	2.8539	2.7149	4.0728		3.5053
Cl8	2.8367	1.8957	2.8539	2.4470	4.0728	2.7149	3.5053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.641	C1	C2	F6	110.323
C1	C2	Cl8	107.302	C2	C1	H3	110.641
C2	C1	F5	110.323	C2	C1	Cl7	107.302
H3	C1	F5	112.263	H3	C1	Cl7	105.211
H4	C2	F6	112.263	H4	C2	Cl8	105.211
F5	C1	Cl7	110.882	F6	C2	Cl8	110.882

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

using model chemistry: PBEPBE/STO-3G

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	0.061
2	C	0.061
3	H	0.122
4	H	0.122
5	F	-0.015
6	F	-0.015
7	Cl	-0.169
8	Cl	-0.169

	x	y	z	Total
	0.000	0.000	2.743	2.743
CHELPG
AIM
ESP

	x	y	z
x	2.540	0.918	0.000
y	0.918	3.222	0.000
z	0.000	0.000	4.667

<r²>	264.570
(<r²>)^1/2	16.266