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	hartrees
Energy at 0K	-1197.566292
Energy at 298.15K	-1197.569691
HF Energy	-1197.566292
Nuclear repulsion energy	373.920125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3039	0.04
2	A	1374	1333	4.06
3	A	1265	1228	6.54
4	A	1108	1075	94.46
5	A	1042	1011	178.67
6	A	809	785	102.47
7	A	447	434	1.39
8	A	306	297	1.17
9	A	163	158	0.34
10	A	74	72	0.62
11	B	3143	3050	6.34
12	B	1312	1274	5.72
13	B	1211	1175	22.00
14	B	1045	1014	29.93
15	B	800	776	95.06
16	B	426	414	11.25
17	B	378	367	7.53
18	B	328	318	9.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.226	0.732	0.402
C2	0.226	-0.732	0.402
H3	-1.316	0.827	0.357
H4	1.316	-0.827	0.357
F5	0.226	1.309	1.564
F6	-0.226	-1.309	1.564
Cl7	0.477	1.617	-0.991
Cl8	-0.477	-1.617	-0.991

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5319	1.0953	2.1929	1.3743	2.3491	1.7932	2.7423
C2	1.5319		2.1929	1.0953	2.3491	1.3743	2.7423	1.7932
H3	1.0953	2.1929		3.1085	2.0165	2.6853	2.3776	2.9146
H4	2.1929	1.0953	3.1085		2.6853	2.0165	2.9146	2.3776
F5	1.3743	2.3491	2.0165	2.6853		2.6570	2.5858	3.9478
F6	2.3491	1.3743	2.6853	2.0165	2.6570		3.9478	2.5858
Cl7	1.7932	2.7423	2.3776	2.9146	2.5858	3.9478		3.3718
Cl8	2.7423	1.7932	2.9146	2.3776	3.9478	2.5858	3.3718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.100	C1	C2	F6	107.741
C1	C2	Cl8	110.880	C2	C1	H3	112.100
C2	C1	F5	107.741	C2	C1	Cl7	110.880
H3	C1	F5	108.955	H3	C1	Cl7	108.369
H4	C2	F6	108.955	H4	C2	Cl8	108.369
F5	C1	Cl7	108.728	F6	C2	Cl8	108.728

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

using model chemistry: B3LYP/aug-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	0.701
2	C	0.701
3	H	-0.216
4	H	-0.216
5	F	-0.429
6	F	-0.429
7	Cl	-0.056
8	Cl	-0.056

	x	y	z	Total
	0.000	0.000	-0.488	0.488
CHELPG
AIM
ESP

	x	y	z
x	7.103	0.730	0.000
y	0.730	8.911	0.000
z	0.000	0.000	8.980

<r²>	250.378
(<r²>)^1/2	15.823