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	hartrees
Energy at 0K	-1197.263838
Energy at 298.15K	-1197.267286
HF Energy	-1197.263838
Nuclear repulsion energy	376.461822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3007	0.73
2	A	1419	1358	10.83
3	A	1321	1264	19.29
4	A	1153	1103	211.19
5	A	1089	1042	51.82
6	A	836	799	95.84
7	A	457	437	2.94
8	A	312	299	1.21
9	A	163	156	0.71
10	A	79	76	0.64
11	B	3155	3018	15.71
12	B	1365	1306	7.44
13	B	1253	1199	31.81
14	B	1127	1078	24.72
15	B	821	785	116.63
16	B	435	416	11.39
17	B	387	370	7.62
18	B	332	317	11.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.223	0.732	0.398
C2	0.223	-0.732	0.398
H3	-1.311	0.816	0.345
H4	1.311	-0.816	0.345
F5	0.223	1.285	1.555
F6	-0.223	-1.285	1.555
Cl7	0.473	1.614	-0.984
Cl8	-0.473	-1.614	-0.984

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5296	1.0926	2.1795	1.3578	2.3254	1.7811	2.7340
C2	1.5296		2.1795	1.0926	2.3254	1.3578	2.7340	1.7811
H3	1.0926	2.1795		3.0882	2.0089	2.6581	2.3630	2.8937
H4	2.1795	1.0926	3.0882		2.6581	2.0089	2.8937	2.3630
F5	1.3578	2.3254	2.0089	2.6581		2.6093	2.5723	3.9163
F6	2.3254	1.3578	2.6581	2.0089	2.6093		3.9163	2.5723
Cl7	1.7811	2.7340	2.3630	2.8937	2.5723	3.9163		3.3637
Cl8	2.7340	1.7811	2.8937	2.3630	3.9163	2.5723	3.3637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.347	C1	C2	F6	107.139
C1	C2	Cl8	111.109	C2	C1	H3	111.347
C2	C1	F5	107.139	C2	C1	Cl7	111.109
H3	C1	F5	109.666	H3	C1	Cl7	108.235
H4	C2	F6	109.666	H4	C2	Cl8	108.235
F5	C1	Cl7	109.326	F6	C2	Cl8	109.326

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

using model chemistry: B3PW91/6-31G*

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	0.032
2	C	0.032
3	H	0.232
4	H	0.232
5	F	-0.254
6	F	-0.254
7	Cl	-0.011
8	Cl	-0.011

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

	x	y	z
x	4.982	0.764	0.000
y	0.764	6.420	0.000
z	0.000	0.000	6.865

<r²>	246.873
(<r²>)^1/2	15.712