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	hartrees
Energy at 0K	-1197.011411
Energy at 298.15K	-1197.014884
HF Energy	-1196.650125
Nuclear repulsion energy	377.387960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3000	0.48
2	A	1413	1349	9.47
3	A	1304	1246	11.07
4	A	1155	1103	183.62
5	A	1086	1037	65.20
6	A	834	797	84.56
7	A	457	437	2.22
8	A	313	299	1.22
9	A	163	156	0.52
10	A	78	74	0.61
11	B	3153	3011	10.70
12	B	1362	1300	6.38
13	B	1236	1181	30.94
14	B	1121	1070	20.08
15	B	822	785	103.10
16	B	437	417	10.62
17	B	387	370	6.22
18	B	331	316	10.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.219	0.732	0.398
C2	0.219	-0.732	0.398
H3	-1.303	0.823	0.329
H4	1.303	-0.823	0.329
F5	0.219	1.284	1.550
F6	-0.219	-1.284	1.550
Cl7	0.498	1.601	-0.981
Cl8	-0.498	-1.601	-0.981

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5287	1.0899	2.1771	1.3511	2.3230	1.7800	2.7244
C2	1.5287		2.1771	1.0899	2.3230	1.3511	2.7244	1.7800
H3	1.0899	2.1771		3.0822	2.0050	2.6660	2.3591	2.8706
H4	2.1771	1.0899	3.0822		2.6660	2.0050	2.8706	2.3591
F5	1.3511	2.3230	2.0050	2.6660		2.6059	2.5660	3.9047
F6	2.3230	1.3511	2.6660	2.0050	2.6059		3.9047	2.5660
Cl7	1.7800	2.7244	2.3591	2.8706	2.5660	3.9047		3.3538
Cl8	2.7244	1.7800	2.8706	2.3591	3.9047	2.5660	3.3538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.385	C1	C2	F6	107.379
C1	C2	Cl8	110.627	C2	C1	H3	111.385
C2	C1	F5	107.379	C2	C1	Cl7	110.627
H3	C1	F5	109.981	H3	C1	Cl7	108.152
H4	C2	F6	109.981	H4	C2	Cl8	108.152
F5	C1	Cl7	109.306	F6	C2	Cl8	109.306

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

using model chemistry: B2PLYP/6-31G(2df,p)

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	0.096
2	C	0.096
3	H	0.169
4	H	0.169
5	F	-0.131
6	F	-0.131
7	Cl	-0.134
8	Cl	-0.134

	x	y	z	Total
	0.000	0.000	0.022	0.022
CHELPG
AIM
ESP

	x	y	z
x	5.777	0.741	0.000
y	0.741	7.285	0.000
z	0.000	0.000	7.467

<r²>	245.760
(<r²>)^1/2	15.677