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	hartrees
Energy at 0K	-1197.447456
Energy at 298.15K	-1197.450940
HF Energy	-1197.447456
Nuclear repulsion energy	378.689734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	2988	0.47
2	A	1408	1345	12.15
3	A	1298	1239	7.72
4	A	1169	1116	214.88
5	A	1089	1039	44.54
6	A	840	802	82.74
7	A	462	442	2.10
8	A	313	299	1.13
9	A	162	155	0.48
10	A	77	73	0.63
11	B	3142	3000	11.48
12	B	1354	1293	6.34
13	B	1230	1174	28.06
14	B	1142	1090	22.32
15	B	831	793	102.67
16	B	439	420	10.25
17	B	391	373	6.00
18	B	329	314	10.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.216	0.733	0.397
C2	0.216	-0.733	0.397
H3	-1.301	0.825	0.323
H4	1.301	-0.825	0.323
F5	0.216	1.284	1.545
F6	-0.216	-1.284	1.545
Cl7	0.503	1.592	-0.977
Cl8	-0.503	-1.592	-0.977

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5278	1.0915	2.1755	1.3444	2.3207	1.7722	2.7153
C2	1.5278		2.1755	1.0915	2.3207	1.3444	2.7153	1.7722
H3	1.0915	2.1755		3.0809	2.0007	2.6685	2.3512	2.8578
H4	2.1755	1.0915	3.0809		2.6685	2.0007	2.8578	2.3512
F5	1.3444	2.3207	2.0007	2.6685		2.6042	2.5562	3.8915
F6	2.3207	1.3444	2.6685	2.0007	2.6042		3.8915	2.5562
Cl7	1.7722	2.7153	2.3512	2.8578	2.5562	3.8915		3.3386
Cl8	2.7153	1.7722	2.8578	2.3512	3.8915	2.5562	3.3386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.221	C1	C2	F6	107.630
C1	C2	Cl8	110.520	C2	C1	H3	111.221
C2	C1	F5	107.630	C2	C1	Cl7	110.520
H3	C1	F5	110.008	H3	C1	Cl7	108.011
H4	C2	F6	110.008	H4	C2	Cl8	108.011
F5	C1	Cl7	109.446	F6	C2	Cl8	109.446

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.056
2	C	0.056
3	H	0.184
4	H	0.184
5	F	-0.116
6	F	-0.116
7	Cl	-0.124
8	Cl	-0.124

	x	y	z	Total
	0.000	0.000	0.066	0.066
CHELPG
AIM
ESP

	x	y	z
x	5.808	0.732	0.000
y	0.732	7.320	0.000
z	0.000	0.000	7.441

<r²>	243.964
(<r²>)^1/2	15.619