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	hartrees
Energy at 0K	-1197.321604
Energy at 298.15K	-1197.324901
HF Energy	-1197.321604
Nuclear repulsion energy	367.798275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3232	0.01
2	A	1405	1405	2.47
3	A	1297	1297	7.04
4	A	1138	1138	37.11
5	A	1028	1028	196.40
6	A	808	808	82.76
7	A	437	437	1.54
8	A	295	295	1.44
9	A	160	160	1.50
10	A	68	68	1.20
11	B	3240	3240	6.88
12	B	1331	1331	5.18
13	B	1251	1251	16.47
14	B	1025	1025	24.61
15	B	793	793	91.84
16	B	405	405	18.63
17	B	366	366	13.68
18	B	330	330	14.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.250	0.723	0.431
C2	0.250	-0.723	0.431
H3	-1.335	0.796	0.430
H4	1.335	-0.796	0.430
F5	0.250	1.344	1.598
F6	-0.250	-1.344	1.598
Cl7	0.397	1.639	-1.023
Cl8	-0.397	-1.639	-1.023

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5297	1.0884	2.1957	1.4125	2.3732	1.8365	2.7781
C2	1.5297		2.1957	1.0884	2.3732	1.4125	2.7781	1.8365
H3	1.0884	2.1957		3.1099	2.0436	2.6690	2.4128	2.9876
H4	2.1957	1.0884	3.1099		2.6690	2.0436	2.9876	2.4128
F5	1.4125	2.3732	2.0436	2.6690		2.7332	2.6418	4.0232
F6	2.3732	1.4125	2.6690	2.0436	2.7332		4.0232	2.6418
Cl7	1.8365	2.7781	2.4128	2.9876	2.6418	4.0232		3.3734
Cl8	2.7781	1.8365	2.9876	2.4128	4.0232	2.6418	3.3734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.913	C1	C2	F6	107.459
C1	C2	Cl8	110.908	C2	C1	H3	112.913
C2	C1	F5	107.459	C2	C1	Cl7	110.908
H3	C1	F5	108.911	H3	C1	Cl7	108.437
H4	C2	F6	108.911	H4	C2	Cl8	108.437
F5	C1	Cl7	108.088	F6	C2	Cl8	108.088

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

using model chemistry: wB97X-D/SDD

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	-0.112
2	C	-0.112
3	H	0.299
4	H	0.299
5	F	-0.201
6	F	-0.201
7	Cl	0.014
8	Cl	0.014

	x	y	z	Total
	0.000	0.000	-0.664	0.664
CHELPG
AIM
ESP

	x	y	z
x	3.865	0.820	0.000
y	0.820	5.300	0.000
z	0.000	0.000	6.865

<r²>	257.397
(<r²>)^1/2	16.044