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	hartrees
Energy at 0K	-90.733171
Energy at 298.15K	-90.736526
HF Energy	-90.733171
Nuclear repulsion energy	135.071711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3030	0.35
2	A	1401	1359	7.75
3	A	1296	1256	15.60
4	A	1105	1071	178.14
5	A	1050	1018	116.95
6	A	813	788	104.61
7	A	443	430	1.86
8	A	303	293	1.37
9	A	160	155	0.62
10	A	72	70	0.65
11	B	3136	3040	18.29
12	B	1343	1301	7.03
13	B	1228	1191	35.87
14	B	1063	1031	31.41
15	B	800	776	110.81
16	B	423	410	13.63
17	B	377	365	8.03
18	B	322	312	11.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.226	0.739	0.404
C2	0.226	-0.739	0.404
H3	-1.315	0.832	0.359
H4	1.315	-0.832	0.359
F5	0.226	1.313	1.572
F6	-0.226	-1.313	1.572
Cl7	0.484	1.627	-0.996
Cl8	-0.484	-1.627	-0.996

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5462	1.0932	2.2016	1.3781	2.3618	1.8039	2.7620
C2	1.5462		2.2016	1.0932	2.3618	1.3781	2.7620	1.8039
H3	1.0932	2.2016		3.1121	2.0195	2.6948	2.3878	2.9289
H4	2.2016	1.0932	3.1121		2.6948	2.0195	2.9289	2.3878
F5	1.3781	2.3618	2.0195	2.6948		2.6656	2.6005	3.9687
F6	2.3618	1.3781	2.6948	2.0195	2.6656		3.9687	2.6005
Cl7	1.8039	2.7620	2.3878	2.9289	2.6005	3.9687		3.3954
Cl8	2.7620	1.8039	2.9289	2.3878	3.9687	2.6005	3.3954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.904	C1	C2	F6	107.590
C1	C2	Cl8	110.828	C2	C1	H3	111.904
C2	C1	F5	107.590	C2	C1	Cl7	110.828
H3	C1	F5	109.061	H3	C1	Cl7	108.516
H4	C2	F6	109.061	H4	C2	Cl8	108.516
F5	C1	Cl7	108.885	F6	C2	Cl8	108.885

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

using model chemistry: B3LYP/CEP-121G*

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	0.093
2	C	0.093
3	H	0.209
4	H	0.209
5	F	-0.226
6	F	-0.226
7	Cl	-0.075
8	Cl	-0.075

	x	y	z	Total
	0.000	0.000	-0.496	0.496
CHELPG
AIM
ESP

	x	y	z
x	5.597	0.737	0.000
y	0.737	7.161	0.000
z	0.000	0.000	7.691

<r²>	154.279
(<r²>)^1/2	12.421