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	hartrees
Energy at 0K	-90.634592
Energy at 298.15K	-90.637803
HF Energy	-90.634592
Nuclear repulsion energy	132.071026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3063	0.15
2	A	1378	1343	2.36
3	A	1273	1241	10.65
4	A	1099	1071	31.57
5	A	992	967	202.75
6	A	776	756	96.68
7	A	419	408	1.80
8	A	288	280	1.75
9	A	155	151	1.18
10	A	65	63	1.05
11	B	3153	3073	7.17
12	B	1307	1274	5.50
13	B	1221	1190	27.70
14	B	982	957	23.34
15	B	758	738	103.55
16	B	395	385	19.48
17	B	354	345	12.40
18	B	313	305	15.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	0.731	0.423
C2	0.246	-0.731	0.423
H3	-1.333	0.820	0.404
H4	1.333	-0.820	0.404
F5	0.246	1.343	1.616
F6	-0.246	-1.343	1.616
Cl7	0.442	1.669	-1.028
Cl8	-0.442	-1.669	-1.028

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5419	1.0905	2.2129	1.4285	2.3927	1.8599	2.8113
C2	1.5419		2.2129	1.0905	2.3927	1.4285	2.8113	1.8599
H3	1.0905	2.2129		3.1294	2.0571	2.7072	2.4338	3.0072
H4	2.2129	1.0905	3.1294		2.7072	2.0571	3.0072	2.4338
F5	1.4285	2.3927	2.0571	2.7072		2.7312	2.6713	4.0670
F6	2.3927	1.4285	2.7072	2.0571	2.7312		4.0670	2.6713
Cl7	1.8599	2.8113	2.4338	3.0072	2.6713	4.0670		3.4538
Cl8	2.8113	1.8599	3.0072	2.4338	4.0670	2.6713	3.4538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	113.298	C1	C2	F6	107.263
C1	C2	Cl8	111.124	C2	C1	H3	113.298
C2	C1	F5	107.263	C2	C1	Cl7	111.124
H3	C1	F5	108.757	H3	C1	Cl7	108.317
H4	C2	F6	108.757	H4	C2	Cl8	108.317
F5	C1	Cl7	107.928	F6	C2	Cl8	107.928

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	-0.133
2	C	-0.133
3	H	0.232
4	H	0.232
5	F	-0.181
6	F	-0.181
7	Cl	0.082
8	Cl	0.082

	x	y	z	Total
	0.000	0.000	-0.874	0.874
CHELPG
AIM
ESP

	x	y	z
x	4.758	0.899	0.000
y	0.899	6.522	0.000
z	0.000	0.000	7.793

<r²>	161.021
(<r²>)^1/2	12.689