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	hartrees
Energy at 0K	-1197.670480
Energy at 298.15K	-1197.673892
HF Energy	-1197.670480
Nuclear repulsion energy	375.456319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3013	0.05
2	A	1388	1343	4.61
3	A	1284	1242	6.91
4	A	1106	1070	142.11
5	A	1048	1014	129.70
6	A	809	783	104.76
7	A	448	434	1.87
8	A	308	298	1.24
9	A	163	157	0.33
10	A	73	71	0.59
11	B	3127	3025	6.95
12	B	1335	1292	5.21
13	B	1230	1190	23.05
14	B	1058	1024	29.23
15	B	800	774	94.74
16	B	430	416	10.88
17	B	381	369	7.09
18	B	326	316	8.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.223	0.731	0.402
C2	0.223	-0.731	0.402
H3	-1.304	0.824	0.352
H4	1.304	-0.824	0.352
F5	0.223	1.305	1.558
F6	-0.223	-1.305	1.558
Cl7	0.477	1.610	-0.987
Cl8	-0.477	-1.610	-0.987

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5290	1.0869	2.1800	1.3652	2.3415	1.7864	2.7344
C2	1.5290		2.1800	1.0869	2.3415	1.3652	2.7344	1.7864
H3	1.0869	2.1800		3.0855	2.0042	2.6747	2.3638	2.8987
H4	2.1800	1.0869	3.0855		2.6747	2.0042	2.8987	2.3638
F5	1.3652	2.3415	2.0042	2.6747		2.6472	2.5759	3.9325
F6	2.3415	1.3652	2.6747	2.0042	2.6472		3.9325	2.5759
Cl7	1.7864	2.7344	2.3638	2.8987	2.5759	3.9325		3.3591
Cl8	2.7344	1.7864	2.8987	2.3638	3.9325	2.5759	3.3591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.780	C1	C2	F6	107.870
C1	C2	Cl8	110.892	C2	C1	H3	111.780
C2	C1	F5	107.870	C2	C1	Cl7	110.892
H3	C1	F5	109.112	H3	C1	Cl7	108.234
H4	C2	F6	109.112	H4	C2	Cl8	108.234
F5	C1	Cl7	108.905	F6	C2	Cl8	108.905

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.356
2	C	0.356
3	H	0.251
4	H	0.251
5	F	-0.410
6	F	-0.410
7	Cl	-0.196
8	Cl	-0.196

	x	y	z	Total
	0.000	0.000	-0.470	0.470
CHELPG
AIM
ESP

	x	y	z
x	7.253	0.699	0.000
y	0.699	9.035	0.000
z	0.000	0.000	9.030

<r²>	248.608
(<r²>)^1/2	15.767