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	hartrees
Energy at 0K	-1197.641447
Energy at 298.15K	-1197.644866
HF Energy	-1197.641447
Nuclear repulsion energy	374.306872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3019	0.12
2	A	1401	1352	6.73
3	A	1295	1250	9.25
4	A	1107	1068	158.43
5	A	1050	1014	130.89
6	A	809	781	108.53
7	A	448	432	2.46
8	A	311	300	1.46
9	A	165	159	0.67
10	A	73	71	0.64
11	B	3139	3031	8.42
12	B	1350	1304	5.27
13	B	1234	1191	29.92
14	B	1062	1025	31.83
15	B	800	772	103.50
16	B	431	417	14.10
17	B	383	369	8.23
18	B	327	315	10.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.221	0.733	0.406
C2	0.221	-0.733	0.406
H3	-1.303	0.828	0.350
H4	1.303	-0.828	0.350
F5	0.221	1.306	1.563
F6	-0.221	-1.306	1.563
Cl7	0.487	1.614	-0.991
Cl8	-0.487	-1.614	-0.991

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5305	1.0877	2.1823	1.3652	2.3440	1.7973	2.7439
C2	1.5305		2.1823	1.0877	2.3440	1.3652	2.7439	1.7973
H3	1.0877	2.1823		3.0881	2.0056	2.6822	2.3714	2.9035
H4	2.1823	1.0877	3.0881		2.6822	2.0056	2.9035	2.3714
F5	1.3652	2.3440	2.0056	2.6822		2.6487	2.5866	3.9435
F6	2.3440	1.3652	2.6822	2.0056	2.6487		3.9435	2.5866
Cl7	1.7973	2.7439	2.3714	2.9035	2.5866	3.9435		3.3719
Cl8	2.7439	1.7973	2.9035	2.3714	3.9435	2.5866	3.3719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.812	C1	C2	F6	107.952
C1	C2	Cl8	110.829	C2	C1	H3	111.812
C2	C1	F5	107.952	C2	C1	Cl7	110.829
H3	C1	F5	109.185	H3	C1	Cl7	108.033
H4	C2	F6	109.185	H4	C2	Cl8	108.033
F5	C1	Cl7	108.986	F6	C2	Cl8	108.986

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

using model chemistry: B3LYP/TZVP

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	0.057
2	C	0.057
3	H	0.176
4	H	0.176
5	F	-0.174
6	F	-0.174
7	Cl	-0.059
8	Cl	-0.059

	x	y	z	Total
	0.000	0.000	-0.540	0.540
CHELPG
AIM
ESP

	x	y	z
x	5.643	0.773	0.000
y	0.773	7.101	0.000
z	0.000	0.000	7.713

<r²>	250.076
(<r²>)^1/2	15.814