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	hartrees
Energy at 0K	-1197.497247
Energy at 298.15K	-1197.500652
HF Energy	-1197.497247
Nuclear repulsion energy	374.254328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3022	0.07
2	A	1392	1340	5.97
3	A	1294	1246	13.17
4	A	1109	1068	133.89
5	A	1054	1015	155.29
6	A	818	787	110.95
7	A	450	433	1.80
8	A	309	297	1.31
9	A	163	157	0.54
10	A	75	73	0.65
11	B	3150	3033	7.06
12	B	1336	1287	6.80
13	B	1239	1193	27.72
14	B	1061	1021	31.88
15	B	807	777	107.09
16	B	427	411	12.09
17	B	382	368	8.68
18	B	329	317	10.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.228	0.732	0.401
C2	0.228	-0.732	0.401
H3	-1.316	0.818	0.369
H4	1.316	-0.818	0.369
F5	0.228	1.305	1.562
F6	-0.228	-1.305	1.562
Cl7	0.454	1.626	-0.990
Cl8	-0.454	-1.626	-0.990

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5335	1.0911	2.1878	1.3730	2.3443	1.7884	2.7469
C2	1.5335		2.1878	1.0911	2.3443	1.3730	2.7469	1.7884
H3	1.0911	2.1878		3.0981	2.0110	2.6662	2.3730	2.9262
H4	2.1878	1.0911	3.0981		2.6662	2.0110	2.9262	2.3730
F5	1.3730	2.3443	2.0110	2.6662		2.6488	2.5819	3.9454
F6	2.3443	1.3730	2.6662	2.0110	2.6488		3.9454	2.5819
Cl7	1.7884	2.7469	2.3730	2.9262	2.5819	3.9454		3.3766
Cl8	2.7469	1.7884	2.9262	2.3730	3.9454	2.5819	3.3766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.828	C1	C2	F6	107.399
C1	C2	Cl8	111.333	C2	C1	H3	111.828
C2	C1	F5	107.399	C2	C1	Cl7	111.333
H3	C1	F5	108.857	H3	C1	Cl7	108.554
H4	C2	F6	108.857	H4	C2	Cl8	108.554
F5	C1	Cl7	108.798	F6	C2	Cl8	108.798

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

using model chemistry: B3LYPultrafine/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	-0.016
2	C	-0.016
3	H	0.207
4	H	0.207
5	F	-0.240
6	F	-0.240
7	Cl	0.049
8	Cl	0.049

	x	y	z	Total
	0.000	0.000	-0.594	0.594
CHELPG
AIM
ESP

	x	y	z
x	6.207	0.716	0.000
y	0.716	7.786	0.000
z	0.000	0.000	8.166

<r²>	250.400
(<r²>)^1/2	15.824