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	hartrees
Energy at 0K	-1196.985106
Energy at 298.15K	-1196.988572
HF Energy	-1196.686244
Nuclear repulsion energy	375.655933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3014	0.65
2	A	1402	1342	10.69
3	A	1287	1232	12.89
4	A	1141	1093	141.39
5	A	1079	1033	138.80
6	A	830	795	89.12
7	A	456	437	1.71
8	A	310	297	1.25
9	A	165	158	0.77
10	A	78	75	0.59
11	B	3157	3024	13.64
12	B	1337	1281	5.35
13	B	1221	1169	33.41
14	B	1095	1049	27.29
15	B	820	785	107.72
16	B	431	413	11.78
17	B	387	370	7.50
18	B	332	318	11.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.225	0.730	0.404
C2	0.225	-0.730	0.404
H3	-1.319	0.812	0.357
H4	1.319	-0.812	0.357
F5	0.225	1.299	1.561
F6	-0.225	-1.299	1.561
Cl7	0.464	1.608	-0.990
Cl8	-0.464	-1.608	-0.990

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5287	1.0978	2.1828	1.3649	2.3354	1.7857	2.7328
C2	1.5287		2.1828	1.0978	2.3354	1.3649	2.7328	1.7857
H3	1.0978	2.1828		3.0974	2.0174	2.6643	2.3722	2.8980
H4	2.1828	1.0978	3.0974		2.6643	2.0174	2.8980	2.3722
F5	1.3649	2.3354	2.0174	2.6643		2.6358	2.5804	3.9277
F6	2.3354	1.3649	2.6643	2.0174	2.6358		3.9277	2.5804
Cl7	1.7857	2.7328	2.3722	2.8980	2.5804	3.9277		3.3469
Cl8	2.7328	1.7857	2.8980	2.3722	3.9277	2.5804	3.3469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.363	C1	C2	F6	107.493
C1	C2	Cl8	110.842	C2	C1	H3	111.363
C2	C1	F5	107.493	C2	C1	Cl7	110.842
H3	C1	F5	109.531	H3	C1	Cl7	108.340
H4	C2	F6	109.531	H4	C2	Cl8	108.340
F5	C1	Cl7	109.248	F6	C2	Cl8	109.248

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

using model chemistry: B2PLYP/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	0.190
2	C	0.190
3	H	0.081
4	H	0.081
5	F	-0.194
6	F	-0.194
7	Cl	-0.078
8	Cl	-0.078

	x	y	z	Total
	0.000	0.000	-0.247	0.247
CHELPG
AIM
ESP

	x	y	z
x	4.866	0.687	0.000
y	0.687	6.145	0.000
z	0.000	0.000	6.831

<r²>	247.640
(<r²>)^1/2	15.737