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	hartrees
Energy at 0K	-1190.890551
Energy at 298.15K	-1190.893725
HF Energy	-1190.717802
Nuclear repulsion energy	366.320460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3210	0.99
2	A	1434	1434	3.54
3	A	1297	1297	19.56
4	A	1143	1143	144.23
5	A	1058	1058	52.99
6	A	748	748	76.43
7	A	397	397	7.82
8	A	277	277	0.86
9	A	153	153	1.82
10	A	75	75	0.87
11	B	3224	3224	2.82
12	B	1363	1363	1.56
13	B	1242	1242	34.76
14	B	1103	1103	6.13
15	B	722	722	114.77
16	B	397	397	18.32
17	B	344	344	14.80
18	B	311	311	9.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.232	0.722	0.448
C2	0.232	-0.722	0.448
H3	-1.306	0.819	0.344
H4	1.306	-0.819	0.344
F5	0.232	1.323	1.613
F6	-0.232	-1.323	1.613
Cl7	0.538	1.610	-1.032
Cl8	-0.538	-1.610	-1.032

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5170	1.0842	2.1801	1.3902	2.3542	1.8896	2.7791
C2	1.5170		2.1801	1.0842	2.3542	1.3902	2.7791	1.8896
H3	1.0842	2.1801		3.0842	2.0562	2.7123	2.4333	2.8959
H4	2.1801	1.0842	3.0842		2.7123	2.0562	2.8959	2.4333
F5	1.3902	2.3542	2.0562	2.7123		2.6871	2.6781	4.0239
F6	2.3542	1.3902	2.7123	2.0562	2.6871		4.0239	2.6781
Cl7	1.8896	2.7791	2.4333	2.8959	2.6781	4.0239		3.3945
Cl8	2.7791	1.8896	2.8959	2.4333	4.0239	2.6781	3.3945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.827	C1	C2	F6	108.066
C1	C2	Cl8	108.838	C2	C1	H3	112.827
C2	C1	F5	108.066	C2	C1	Cl7	108.838
H3	C1	F5	111.815	H3	C1	Cl7	106.661
H4	C2	F6	111.815	H4	C2	Cl8	106.661
F5	C1	Cl7	108.520	F6	C2	Cl8	108.520

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.039
2	C	-0.039
3	H	0.287
4	H	0.287
5	F	-0.257
6	F	-0.257
7	Cl	0.009
8	Cl	0.009

	x	y	z	Total
	0.000	0.000	0.540	0.540
CHELPG
AIM
ESP

	x	y	z
x	4.138	1.102	0.000
y	1.102	5.430	0.000
z	0.000	0.000	6.862

<r²>	258.820
(<r²>)^1/2	16.088