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	hartrees
Energy at 0K	-1197.454343
Energy at 298.15K	-1197.457822
HF Energy	-1197.454343
Nuclear repulsion energy	376.049419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3009	0.06
2	A	1394	1334	6.13
3	A	1276	1222	6.20
4	A	1137	1088	132.74
5	A	1069	1023	152.57
6	A	833	797	92.53
7	A	461	441	0.92
8	A	310	297	1.17
9	A	166	158	0.35
10	A	74	71	0.64
11	B	3154	3019	6.63
12	B	1323	1266	5.72
13	B	1222	1170	21.24
14	B	1085	1038	29.88
15	B	828	793	95.23
16	B	434	416	11.25
17	B	389	372	7.60
18	B	335	321	9.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.224	0.732	0.401
C2	0.224	-0.732	0.401
H3	-1.314	0.826	0.352
H4	1.314	-0.826	0.352
F5	0.224	1.306	1.555
F6	-0.224	-1.306	1.555
Cl7	0.480	1.602	-0.985
Cl8	-0.480	-1.602	-0.985

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5303	1.0957	2.1896	1.3643	2.3415	1.7817	2.7267
C2	1.5303		2.1896	1.0957	2.3415	1.3643	2.7267	1.7817
H3	1.0957	2.1896		3.1045	2.0110	2.6796	2.3685	2.8947
H4	2.1896	1.0957	3.1045		2.6796	2.0110	2.8947	2.3685
F5	1.3643	2.3415	2.0110	2.6796		2.6499	2.5698	3.9248
F6	2.3415	1.3643	2.6796	2.0110	2.6499		3.9248	2.5698
Cl7	1.7817	2.7267	2.3685	2.8947	2.5698	3.9248		3.3455
Cl8	2.7267	1.7817	2.8947	2.3685	3.9248	2.5698	3.3455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.918	C1	C2	F6	107.846
C1	C2	Cl8	110.597	C2	C1	H3	111.918
C2	C1	F5	107.846	C2	C1	Cl7	110.597
H3	C1	F5	109.180	H3	C1	Cl7	108.432
H4	C2	F6	109.180	H4	C2	Cl8	108.432
F5	C1	Cl7	108.815	F6	C2	Cl8	108.815

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

using model chemistry: wB97X-D/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	0.561
2	C	0.561
3	H	-0.099
4	H	-0.099
5	F	-0.419
6	F	-0.419
7	Cl	-0.042
8	Cl	-0.042

	x	y	z	Total
	0.000	0.000	-0.393	0.393
CHELPG
AIM
ESP

	x	y	z
x	7.006	0.700	0.000
y	0.700	8.682	0.000
z	0.000	0.000	8.740

<r²>	247.466
(<r²>)^1/2	15.731