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	hartrees
Energy at 0K	-1197.365523
Energy at 298.15K	-1197.368761
HF Energy	-1197.365523
Nuclear repulsion energy	366.360321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3073	0.52
2	A	1400	1347	1.73
3	A	1293	1244	15.77
4	A	1129	1086	44.30
5	A	1037	998	162.18
6	A	771	742	89.72
7	A	418	402	4.59
8	A	294	283	1.67
9	A	157	151	1.33
10	A	73	70	0.94
11	B	3206	3085	3.34
12	B	1335	1284	5.41
13	B	1243	1196	28.13
14	B	1037	998	15.77
15	B	747	719	117.12
16	B	406	391	18.65
17	B	356	343	12.23
18	B	318	306	13.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.237	0.721	0.422
C2	0.237	-0.721	0.422
H3	-1.319	0.818	0.373
H4	1.319	-0.818	0.373
F5	0.237	1.318	1.605
F6	-0.237	-1.318	1.605
Cl7	0.478	1.652	-1.021
Cl8	-0.478	-1.652	-1.021

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5173	1.0871	2.1887	1.4074	2.3565	1.8606	2.7876
C2	1.5173		2.1887	1.0871	2.3565	1.4074	2.7876	1.8606
H3	1.0871	2.1887		3.1036	2.0471	2.6922	2.4221	2.9580
H4	2.1887	1.0871	3.1036		2.6922	2.0471	2.9580	2.4221
F5	1.4074	2.3565	2.0471	2.6922		2.6775	2.6581	4.0282
F6	2.3565	1.4074	2.6922	2.0471	2.6775		4.0282	2.6581
Cl7	1.8606	2.7876	2.4221	2.9580	2.6581	4.0282		3.4398
Cl8	2.7876	1.8606	2.9580	2.4221	4.0282	2.6581	3.4398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	113.334	C1	C2	F6	107.300
C1	C2	Cl8	110.815	C2	C1	H3	113.334
C2	C1	F5	107.300	C2	C1	Cl7	110.815
H3	C1	F5	109.635	H3	C1	Cl7	107.596
H4	C2	F6	109.635	H4	C2	Cl8	107.596
F5	C1	Cl7	108.049	F6	C2	Cl8	108.049

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

using model chemistry: B3LYP/6-31G

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	-0.003
2	C	-0.003
3	H	0.235
4	H	0.235
5	F	-0.280
6	F	-0.280
7	Cl	0.049
8	Cl	0.049

	x	y	z	Total
	0.000	0.000	-0.285	0.285
CHELPG
AIM
ESP

	x	y	z
x	4.343	1.020	0.000
y	1.020	5.991	0.000
z	0.000	0.000	7.094

<r²>	259.579
(<r²>)^1/2	16.111