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	hartrees
Energy at 0K	-1188.195353
Energy at 298.15K	-1188.198639
HF Energy	-1188.195353
Nuclear repulsion energy	377.282986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3028	2974	0.80
2	A	1365	1341	3.81
3	A	1268	1246	13.16
4	A	1138	1118	144.39
5	A	1059	1040	36.97
6	A	792	777	83.12
7	A	436	429	5.15
8	A	282	277	0.84
9	A	160	158	1.51
10	A	80	78	0.49
11	B	3046	2991	8.86
12	B	1307	1283	3.17
13	B	1222	1200	16.05
14	B	1107	1087	12.58
15	B	761	747	101.22
16	B	400	392	6.63
17	B	357	351	13.51
18	B	331	325	14.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.236	0.719	0.418
C2	0.236	-0.719	0.418
H3	-1.338	0.758	0.361
H4	1.338	-0.758	0.361
F5	0.236	1.301	1.577
F6	-0.236	-1.301	1.577
Cl7	0.427	1.562	-1.004
Cl8	-0.427	-1.562	-1.004

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5141	1.1035	2.1595	1.3810	2.3297	1.7808	2.6944
C2	1.5141		2.1595	1.1035	2.3297	1.3810	2.6944	1.7808
H3	1.1035	2.1595		3.0752	2.0620	2.6330	2.3716	2.8415
H4	2.1595	1.1035	3.0752		2.6330	2.0620	2.8415	2.3716
F5	1.3810	2.3297	2.0620	2.6330		2.6455	2.6014	3.9116
F6	2.3297	1.3810	2.6330	2.0620	2.6455		3.9116	2.6014
Cl7	1.7808	2.6944	2.3716	2.8415	2.6014	3.9116		3.2379
Cl8	2.6944	1.7808	2.8415	2.3716	3.9116	2.6014	3.2379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.184	C1	C2	F6	107.075
C1	C2	Cl8	109.454	C2	C1	H3	110.184
C2	C1	F5	107.075	C2	C1	Cl7	109.454
H3	C1	F5	111.706	H3	C1	Cl7	108.323
H4	C2	F6	111.706	H4	C2	Cl8	108.323
F5	C1	Cl7	110.084	F6	C2	Cl8	110.084

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

using model chemistry: LSDA/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	-0.098
2	C	-0.098
3	H	0.288
4	H	0.288
5	F	-0.210
6	F	-0.210
7	Cl	0.020
8	Cl	0.020

	x	y	z	Total
	0.000	0.000	0.070	0.070
CHELPG
AIM
ESP

	x	y	z
x	4.609	0.725	0.000
y	0.725	5.974	0.000
z	0.000	0.000	6.780

<r²>	243.598
(<r²>)^1/2	15.608