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	hartrees
Energy at 0K	-1191.452013
Energy at 298.15K	-1191.455289
HF Energy	-1191.452013
Nuclear repulsion energy	369.067551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3204	0.97
2	A	1432	1432	3.80
3	A	1306	1306	14.58
4	A	1158	1158	161.11
5	A	1066	1066	48.93
6	A	776	776	79.98
7	A	416	416	5.90
8	A	285	285	0.80
9	A	158	158	1.80
10	A	76	76	1.00
11	B	3218	3218	1.83
12	B	1364	1364	1.89
13	B	1252	1252	27.04
14	B	1121	1121	8.85
15	B	756	756	113.88
16	B	404	404	17.57
17	B	357	357	14.20
18	B	322	322	12.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.230	0.724	0.444
C2	0.230	-0.724	0.444
H3	-1.308	0.818	0.345
H4	1.308	-0.818	0.345
F5	0.230	1.327	1.601
F6	-0.230	-1.327	1.601
Cl7	0.529	1.589	-1.025
Cl8	-0.529	-1.589	-1.025

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5185	1.0865	2.1795	1.3829	2.3538	1.8660	2.7556
C2	1.5185		2.1795	1.0865	2.3538	1.3829	2.7556	1.8660
H3	1.0865	2.1795		3.0847	2.0498	2.7086	2.4172	2.8760
H4	2.1795	1.0865	3.0847		2.7086	2.0498	2.8760	2.4172
F5	1.3829	2.3538	2.0498	2.7086		2.6928	2.6552	3.9958
F6	2.3538	1.3829	2.7086	2.0498	2.6928		3.9958	2.6552
Cl7	1.8660	2.7556	2.4172	2.8760	2.6552	3.9958		3.3487
Cl8	2.7556	1.8660	2.8760	2.4172	3.9958	2.6552	3.3487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.521	C1	C2	F6	108.346
C1	C2	Cl8	108.576	C2	C1	H3	112.521
C2	C1	F5	108.346	C2	C1	Cl7	108.576
H3	C1	F5	111.656	H3	C1	Cl7	106.926
H4	C2	F6	111.656	H4	C2	Cl8	106.926
F5	C1	Cl7	108.710	F6	C2	Cl8	108.710

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

using model chemistry: wB97X-D/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	-0.086
2	C	-0.086
3	H	0.311
4	H	0.311
5	F	-0.256
6	F	-0.256
7	Cl	0.031
8	Cl	0.031

	x	y	z	Total
	0.000	0.000	0.532	0.532
CHELPG
AIM
ESP

	x	y	z
x	4.105	1.015	0.000
y	1.015	5.293	0.000
z	0.000	0.000	6.680

<r²>	254.861
(<r²>)^1/2	15.964