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	hartrees
Energy at 0K	-1197.424477
Energy at 298.15K	-1197.427976
HF Energy	-1197.424477
Nuclear repulsion energy	377.528484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	2998	0.56
2	A	1422	1353	11.80
3	A	1318	1254	16.43
4	A	1167	1110	217.34
5	A	1100	1046	49.24
6	A	845	804	91.82
7	A	463	440	2.52
8	A	315	300	1.21
9	A	164	156	0.71
10	A	80	76	0.66
11	B	3162	3009	13.66
12	B	1364	1298	7.15
13	B	1250	1190	30.43
14	B	1142	1087	24.70
15	B	833	793	116.57
16	B	439	418	11.46
17	B	391	372	7.59
18	B	334	318	12.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.222	0.730	0.396
C2	0.222	-0.730	0.396
H3	-1.308	0.814	0.339
H4	1.308	-0.814	0.339
F5	0.222	1.281	1.551
F6	-0.222	-1.281	1.551
Cl7	0.475	1.609	-0.980
Cl8	-0.475	-1.609	-0.980

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5263	1.0913	2.1747	1.3545	2.3196	1.7753	2.7255
C2	1.5263		2.1747	1.0913	2.3196	1.3545	2.7255	1.7753
H3	1.0913	2.1747		3.0819	2.0070	2.6530	2.3569	2.8818
H4	2.1747	1.0913	3.0819		2.6530	2.0070	2.8818	2.3569
F5	1.3545	2.3196	2.0070	2.6530		2.6010	2.5646	3.9045
F6	2.3196	1.3545	2.6530	2.0070	2.6010		3.9045	2.5646
Cl7	1.7753	2.7255	2.3569	2.8818	2.5646	3.9045		3.3550
Cl8	2.7255	1.7753	2.8818	2.3569	3.9045	2.5646	3.3550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.282	C1	C2	F6	107.104
C1	C2	Cl8	111.059	C2	C1	H3	111.282
C2	C1	F5	107.104	C2	C1	Cl7	111.059
H3	C1	F5	109.824	H3	C1	Cl7	108.237
H4	C2	F6	109.824	H4	C2	Cl8	108.237
F5	C1	Cl7	109.319	F6	C2	Cl8	109.319

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	0.073
2	C	0.073
3	H	0.198
4	H	0.198
5	F	-0.263
6	F	-0.263
7	Cl	-0.009
8	Cl	-0.009

	x	y	z	Total
	0.000	0.000	-0.032	0.032
CHELPG
AIM
ESP

	x	y	z
x	4.981	0.756	0.000
y	0.756	6.378	0.000
z	0.000	0.000	6.810

<r²>	245.618
(<r²>)^1/2	15.672