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	hartrees
Energy at 0K	-1196.892500
Energy at 298.15K	-1196.895988
HF Energy	-1196.892500
Nuclear repulsion energy	378.949898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	2987	0.45
2	A	1404	1344	13.11
3	A	1294	1238	7.41
4	A	1171	1121	215.59
5	A	1091	1044	43.10
6	A	842	806	80.66
7	A	464	444	1.99
8	A	313	299	1.11
9	A	162	155	0.48
10	A	77	74	0.63
11	B	3134	2999	11.37
12	B	1349	1291	6.28
13	B	1226	1173	27.32
14	B	1146	1097	22.33
15	B	834	798	101.58
16	B	440	421	9.99
17	B	391	375	5.96
18	B	329	315	10.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.216	0.733	0.396
C2	0.216	-0.733	0.396
H3	-1.303	0.824	0.321
H4	1.303	-0.824	0.321
F5	0.216	1.283	1.544
F6	-0.216	-1.283	1.544
Cl7	0.502	1.590	-0.976
Cl8	-0.502	-1.590	-0.976

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5274	1.0933	2.1755	1.3439	2.3193	1.7702	2.7130
C2	1.5274		2.1755	1.0933	2.3193	1.3439	2.7130	1.7702
H3	1.0933	2.1755		3.0824	2.0024	2.6670	2.3512	2.8552
H4	2.1755	1.0933	3.0824		2.6670	2.0024	2.8552	2.3512
F5	1.3439	2.3193	2.0024	2.6670		2.6012	2.5549	3.8883
F6	2.3193	1.3439	2.6670	2.0024	2.6012		3.8883	2.5549
Cl7	1.7702	2.7130	2.3512	2.8552	2.5549	3.8883		3.3354
Cl8	2.7130	1.7702	2.8552	2.3512	3.8883	2.5549	3.3354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.142	C1	C2	F6	107.580
C1	C2	Cl8	110.506	C2	C1	H3	111.142
C2	C1	F5	107.580	C2	C1	Cl7	110.506
H3	C1	F5	110.062	H3	C1	Cl7	108.054
H4	C2	F6	110.062	H4	C2	Cl8	108.054
F5	C1	Cl7	109.494	F6	C2	Cl8	109.494

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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	0.055
2	C	0.055
3	H	0.182
4	H	0.182
5	F	-0.113
6	F	-0.113
7	Cl	-0.123
8	Cl	-0.123

	x	y	z	Total
	0.000	0.000	0.079	0.079
CHELPG
AIM
ESP

	x	y	z
x	5.822	0.727	0.000
y	0.727	7.324	0.000
z	0.000	0.000	7.437

<r²>	243.659
(<r²>)^1/2	15.610