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	hartrees
Energy at 0K	-1197.287747
Energy at 298.15K	-1197.291193
HF Energy	-1197.287747
Nuclear repulsion energy	376.264843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3017	0.09
2	A	1394	1338	6.99
3	A	1298	1246	12.37
4	A	1126	1081	166.42
5	A	1070	1027	126.47
6	A	834	801	103.34
7	A	459	441	1.42
8	A	310	297	1.22
9	A	164	157	0.55
10	A	76	73	0.65
11	B	3154	3028	7.62
12	B	1336	1283	7.20
13	B	1240	1191	23.93
14	B	1084	1041	32.08
15	B	826	793	105.20
16	B	431	414	11.42
17	B	387	372	8.60
18	B	331	318	11.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.226	0.731	0.399
C2	0.226	-0.731	0.399
H3	-1.315	0.815	0.365
H4	1.315	-0.815	0.365
F5	0.226	1.301	1.555
F6	-0.226	-1.301	1.555
Cl7	0.453	1.612	-0.985
Cl8	-0.453	-1.612	-0.985

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5308	1.0923	2.1836	1.3664	2.3381	1.7755	2.7305
C2	1.5308		2.1836	1.0923	2.3381	1.3664	2.7305	1.7755
H3	1.0923	2.1836		3.0942	2.0072	2.6607	2.3629	2.9077
H4	2.1836	1.0923	3.0942		2.6607	2.0072	2.9077	2.3629
F5	1.3664	2.3381	2.0072	2.6607		2.6410	2.5692	3.9241
F6	2.3381	1.3664	2.6607	2.0072	2.6410		3.9241	2.5692
Cl7	1.7755	2.7305	2.3629	2.9077	2.5692	3.9241		3.3485
Cl8	2.7305	1.7755	2.9077	2.3629	3.9241	2.5692	3.3485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.609	C1	C2	F6	107.475
C1	C2	Cl8	111.134	C2	C1	H3	111.609
C2	C1	F5	107.475	C2	C1	Cl7	111.134
H3	C1	F5	108.939	H3	C1	Cl7	108.607
H4	C2	F6	108.939	H4	C2	Cl8	108.607
F5	C1	Cl7	109.022	F6	C2	Cl8	109.022

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

using model chemistry: B3PW91/6-31+G**

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	-0.082
2	C	-0.082
3	H	0.226
4	H	0.226
5	F	-0.218
6	F	-0.218
7	Cl	0.074
8	Cl	0.074

	x	y	z	Total
	0.000	0.000	-0.542	0.542
CHELPG
AIM
ESP

	x	y	z
x	6.087	0.697	0.000
y	0.697	7.589	0.000
z	0.000	0.000	7.980

<r²>	247.533
(<r²>)^1/2	15.733