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	hartrees
Energy at 0K	-1197.477174
Energy at 298.15K	-1197.480662
HF Energy	-1197.477174
Nuclear repulsion energy	378.432126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3020	0.72
2	A	1429	1365	13.47
3	A	1327	1267	20.21
4	A	1172	1119	214.82
5	A	1105	1055	51.39
6	A	846	807	90.87
7	A	463	442	2.49
8	A	315	301	1.34
9	A	159	151	0.72
10	A	80	76	0.68
11	B	3175	3031	14.66
12	B	1371	1309	7.22
13	B	1257	1200	32.08
14	B	1146	1094	25.60
15	B	833	795	116.17
16	B	437	417	11.02
17	B	389	372	7.70
18	B	334	319	12.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.223	0.728	0.395
C2	0.223	-0.728	0.395
H3	-1.309	0.809	0.345
H4	1.309	-0.809	0.345
F5	0.223	1.276	1.549
F6	-0.223	-1.276	1.549
Cl7	0.469	1.603	-0.980
Cl8	-0.469	-1.603	-0.980

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5230	1.0899	2.1706	1.3530	2.3128	1.7708	2.7176
C2	1.5230		2.1706	1.0899	2.3128	1.3530	2.7176	1.7708
H3	1.0899	2.1706		3.0773	2.0035	2.6413	2.3553	2.8773
H4	2.1706	1.0899	3.0773		2.6413	2.0035	2.8773	2.3553
F5	1.3530	2.3128	2.0035	2.6413		2.5914	2.5621	3.8943
F6	2.3128	1.3530	2.6413	2.0035	2.5914		3.8943	2.5621
Cl7	1.7708	2.7176	2.3553	2.8773	2.5621	3.8943		3.3398
Cl8	2.7176	1.7708	2.8773	2.3553	3.8943	2.5621	3.3398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.263	C1	C2	F6	106.911
C1	C2	Cl8	110.966	C2	C1	H3	111.263
C2	C1	F5	106.911	C2	C1	Cl7	110.966
H3	C1	F5	109.723	H3	C1	Cl7	108.480
H4	C2	F6	109.723	H4	C2	Cl8	108.480
F5	C1	Cl7	109.479	F6	C2	Cl8	109.479

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

using model chemistry: B1B95/6-31G**

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	0.038
2	C	0.038
3	H	0.229
4	H	0.229
5	F	-0.260
6	F	-0.260
7	Cl	-0.007
8	Cl	-0.007

	x	y	z	Total
	0.000	0.000	-0.073	0.073
CHELPG
AIM
ESP

	x	y	z
x	4.960	0.745	0.000
y	0.745	6.340	0.000
z	0.000	0.000	6.775

<r²>	244.328
(<r²>)^1/2	15.631