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	hartrees
Energy at 0K	-1197.372546
Energy at 298.15K	-1197.375729
HF Energy	-1197.372546
Nuclear repulsion energy	366.582114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3076	0.58
2	A	1394	1342	1.10
3	A	1287	1238	15.37
4	A	1124	1081	39.88
5	A	1033	993	169.42
6	A	767	738	92.96
7	A	415	400	4.71
8	A	286	275	1.53
9	A	150	145	1.41
10	A	71	69	0.95
11	B	3210	3088	3.15
12	B	1326	1276	5.60
13	B	1238	1191	27.61
14	B	1027	988	17.15
15	B	740	712	119.50
16	B	400	385	16.96
17	B	350	337	11.30
18	B	311	299	16.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.239	0.720	0.422
C2	0.239	-0.720	0.422
H3	-1.320	0.821	0.373
H4	1.320	-0.821	0.373
F5	0.239	1.317	1.607
F6	-0.239	-1.317	1.607
Cl7	0.480	1.644	-1.022
Cl8	-0.480	-1.644	-1.022

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5178	1.0863	2.1930	1.4112	2.3572	1.8586	2.7804
C2	1.5178		2.1930	1.0863	2.3572	1.4112	2.7804	1.8586
H3	1.0863	2.1930		3.1089	2.0493	2.6952	2.4211	2.9543
H4	2.1930	1.0863	3.1089		2.6952	2.0493	2.9543	2.4211
F5	1.4112	2.3572	2.0493	2.6952		2.6769	2.6605	4.0246
F6	2.3572	1.4112	2.6952	2.0493	2.6769		4.0246	2.6605
Cl7	1.8586	2.7804	2.4211	2.9543	2.6605	4.0246		3.4253
Cl8	2.7804	1.8586	2.9543	2.4211	4.0246	2.6605	3.4253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	113.704	C1	C2	F6	107.121
C1	C2	Cl8	110.463	C2	C1	H3	113.704
C2	C1	F5	107.121	C2	C1	Cl7	110.463
H3	C1	F5	109.601	H3	C1	Cl7	107.697
H4	C2	F6	109.601	H4	C2	Cl8	107.697
F5	C1	Cl7	108.132	F6	C2	Cl8	108.132

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

using model chemistry: TPSSh/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	-0.035
2	C	-0.035
3	H	0.258
4	H	0.258
5	F	-0.276
6	F	-0.276
7	Cl	0.053
8	Cl	0.053

	x	y	z	Total
	0.000	0.000	-0.224	0.224
CHELPG
AIM
ESP

	x	y	z
x	4.369	1.025	0.000
y	1.025	6.067	0.000
z	0.000	0.000	7.194

<r²>	258.856
(<r²>)^1/2	16.089