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	hartrees
Energy at 0K	-1197.641464
Energy at 298.15K	-1197.644884
HF Energy	-1197.641464
Nuclear repulsion energy	374.338835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3011	0.12
2	A	1400	1349	6.83
3	A	1295	1248	9.17
4	A	1107	1066	160.34
5	A	1050	1012	129.16
6	A	809	780	108.43
7	A	448	431	2.47
8	A	311	300	1.46
9	A	165	159	0.67
10	A	73	71	0.65
11	B	3138	3023	8.44
12	B	1351	1301	5.23
13	B	1234	1189	29.89
14	B	1062	1023	31.86
15	B	800	771	103.54
16	B	432	416	14.06
17	B	383	369	8.23
18	B	327	315	10.45

Atom	x (Å)	y (Å)	z (Å)
C1	-0.221	0.733	0.405
C2	0.221	-0.733	0.405
H3	-1.303	0.828	0.349
H4	1.303	-0.828	0.349
F5	0.221	1.305	1.563
F6	-0.221	-1.305	1.563
Cl7	0.489	1.614	-0.991
Cl8	-0.489	-1.614	-0.991

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5308	1.0877	2.1825	1.3651	2.3441	1.7969	2.7436
C2	1.5308		2.1825	1.0877	2.3441	1.3651	2.7436	1.7969
H3	1.0877	2.1825		3.0882	2.0057	2.6828	2.3713	2.9024
H4	2.1825	1.0877	3.0882		2.6828	2.0057	2.9024	2.3713
F5	1.3651	2.3441	2.0057	2.6828		2.6481	2.5862	3.9430
F6	2.3441	1.3651	2.6828	2.0057	2.6481		3.9430	2.5862
Cl7	1.7969	2.7436	2.3713	2.9024	2.5862	3.9430		3.3723
Cl8	2.7436	1.7969	2.9024	2.3713	3.9430	2.5862	3.3723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.800	C1	C2	F6	107.950
C1	C2	Cl8	110.817	C2	C1	H3	111.800
C2	C1	F5	107.950	C2	C1	Cl7	110.817
H3	C1	F5	109.193	H3	C1	Cl7	108.050
H4	C2	F6	109.193	H4	C2	Cl8	108.050
F5	C1	Cl7	108.989	F6	C2	Cl8	108.989

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

using model chemistry: B3LYPultrafine/TZVP

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	0.057
2	C	0.057
3	H	0.176
4	H	0.176
5	F	-0.174
6	F	-0.174
7	Cl	-0.059
8	Cl	-0.059

	x	y	z	Total
	0.000	0.000	-0.543	0.543
CHELPG
AIM
ESP

	x	y	z
x	5.646	0.775	0.000
y	0.775	7.100	0.000
z	0.000	0.000	7.710

<r²>	250.043
(<r²>)^1/2	15.813