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	hartrees
Energy at 0K	-1190.895316
Energy at 298.15K
HF Energy	-1190.717806
Nuclear repulsion energy	366.330172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3210	0.98
2	A	1434	1434	3.60
3	A	1297	1297	19.42
4	A	1144	1144	144.33
5	A	1058	1058	53.29
6	A	748	748	76.22
7	A	397	397	7.82
8	A	277	277	0.86
9	A	153	153	1.81
10	A	74	74	0.87
11	B	3223	3223	2.79
12	B	1364	1364	1.53
13	B	1241	1241	34.74
14	B	1103	1103	6.09
15	B	722	722	114.78
16	B	397	397	18.10
17	B	344	344	14.81
18	B	311	311	9.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.231	0.722	0.448
C2	0.231	-0.722	0.448
H3	-1.306	0.820	0.342
H4	1.306	-0.820	0.342
F5	0.231	1.323	1.613
F6	-0.231	-1.323	1.613
Cl7	0.541	1.609	-1.032
Cl8	-0.541	-1.609	-1.032

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5170	1.0841	2.1801	1.3900	2.3544	1.8898	2.7785
C2	1.5170		2.1801	1.0841	2.3544	1.3900	2.7785	1.8898
H3	1.0841	2.1801		3.0839	2.0561	2.7138	2.4334	2.8938
H4	2.1801	1.0841	3.0839		2.7138	2.0561	2.8938	2.4334
F5	1.3900	2.3544	2.0561	2.7138		2.6868	2.6782	4.0235
F6	2.3544	1.3900	2.7138	2.0561	2.6868		4.0235	2.6782
Cl7	1.8898	2.7785	2.4334	2.8938	2.6782	4.0235		3.3947
Cl8	2.7785	1.8898	2.8938	2.4334	4.0235	2.6782	3.3947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.832	C1	C2	F6	108.092
C1	C2	Cl8	108.798	C2	C1	H3	112.832
C2	C1	F5	108.092	C2	C1	Cl7	108.798
H3	C1	F5	111.819	H3	C1	Cl7	106.660
H4	C2	F6	111.819	H4	C2	Cl8	106.660
F5	C1	Cl7	108.524	F6	C2	Cl8	108.524

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

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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