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	hartrees
Energy at 0K	-1197.314557
Energy at 298.15K	-1197.317888
HF Energy	-1197.314557
Nuclear repulsion energy	369.345208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	3047	0.57
2	A	1415	1339	1.84
3	A	1309	1239	14.16
4	A	1156	1094	47.40
5	A	1065	1008	162.23
6	A	799	756	85.91
7	A	434	411	3.27
8	A	299	283	1.64
9	A	159	151	1.38
10	A	76	72	1.01
11	B	3232	3059	2.57
12	B	1345	1274	6.65
13	B	1260	1192	23.25
14	B	1066	1009	16.08
15	B	779	737	115.53
16	B	413	391	17.48
17	B	367	347	11.76
18	B	325	308	16.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.237	0.718	0.417
C2	0.237	-0.718	0.417
H3	-1.319	0.808	0.374
H4	1.319	-0.808	0.374
F5	0.237	1.311	1.593
F6	-0.237	-1.311	1.593
Cl7	0.465	1.637	-1.012
Cl8	-0.465	-1.637	-1.012

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5118	1.0861	2.1799	1.4001	2.3448	1.8383	2.7635
C2	1.5118		2.1799	1.0861	2.3448	1.4001	2.7635	1.8383
H3	1.0861	2.1799		3.0936	2.0392	2.6732	2.4061	2.9379
H4	2.1799	1.0861	3.0936		2.6732	2.0392	2.9379	2.4061
F5	1.4001	2.3448	2.0392	2.6732		2.6643	2.6354	3.9960
F6	2.3448	1.4001	2.6732	2.0392	2.6643		3.9960	2.6354
Cl7	1.8383	2.7635	2.4061	2.9379	2.6354	3.9960		3.4027
Cl8	2.7635	1.8383	2.9379	2.4061	3.9960	2.6354	3.4027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	113.070	C1	C2	F6	107.208
C1	C2	Cl8	110.782	C2	C1	H3	113.070
C2	C1	F5	107.208	C2	C1	Cl7	110.782
H3	C1	F5	109.565	H3	C1	Cl7	107.941
H4	C2	F6	109.565	H4	C2	Cl8	107.941
F5	C1	Cl7	108.172	F6	C2	Cl8	108.172

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

using model chemistry: mPW1PW91/6-31G

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	-0.053
2	C	-0.053
3	H	0.266
4	H	0.266
5	F	-0.288
6	F	-0.288
7	Cl	0.074
8	Cl	0.074

	x	y	z	Total
	0.000	0.000	-0.390	0.390
CHELPG
AIM
ESP

	x	y	z
x	4.285	0.962	0.000
y	0.962	5.838	0.000
z	0.000	0.000	6.930

<r²>	255.595
(<r²>)^1/2	15.987