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	hartrees
Energy at 0K	-1191.582036
Energy at 298.15K	-1191.585317
HF Energy	-1191.582036
Nuclear repulsion energy	372.093376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3152	3024	0.00
2	A_g	1414	1356	0.00
3	A_g	1335	1280	0.00
4	A_g	1120	1074	0.00
5	A_g	1048	1005	0.00
6	A_g	792	760	0.00
7	A_g	492	472	0.00
8	A_g	353	339	0.00
9	A_g	266	255	0.00
10	A_u	3168	3040	8.79
11	A_u	1332	1278	19.48
12	A_u	1283	1231	24.57
13	A_u	1140	1093	157.10
14	A_u	734	705	232.37
15	A_u	373	358	4.44
16	A_u	347	333	30.88
17	A_u	163	157	2.46
18	A_u	66	63	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.763
C2	0.000	0.000	0.763
H3	1.020	0.000	-1.147
H4	-1.020	0.000	1.147
F5	-0.719	-1.100	-1.211
F6	0.719	1.100	1.211
Cl7	-0.786	1.515	-1.333
Cl8	0.786	-1.515	1.333

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5259	1.0897	2.1653	1.3880	2.3714	1.7992	2.7026
C2	1.5259		2.1653	1.0897	2.3714	1.3880	2.7026	1.7992
H3	1.0897	2.1653		3.0698	2.0580	2.6196	2.3641	2.9154
H4	2.1653	1.0897	3.0698		2.6196	2.0580	2.9154	2.3641
F5	1.3880	2.3714	2.0580	2.6196		3.5738	2.6182	2.9845
F6	2.3714	1.3880	2.6196	2.0580	3.5738		2.9845	2.6182
Cl7	1.7992	2.7026	2.3641	2.9154	2.6182	2.9845		4.3305
Cl8	2.7026	1.7992	2.9154	2.3641	2.9845	2.6182	4.3305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	110.646	C1	C2	F6	108.848
C1	C2	Cl8	108.459	C2	C1	H3	110.646
C2	C1	F5	108.848	C2	C1	Cl7	108.459
H3	C1	F5	111.754	H3	C1	Cl7	107.275
H4	C2	F6	111.754	H4	C2	Cl8	107.275
F5	C1	Cl7	109.796	F6	C2	Cl8	109.796

All results from a given calculation for CHFClCHClF (ethane, 1,2-dichloro-1,2-difluoro-)

using model chemistry: B3PW91/3-21G*

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	-0.053
2	C	-0.053
3	H	0.297
4	H	0.297
5	F	-0.256
6	F	-0.256
7	Cl	0.012
8	Cl	0.012

	x	y	z
x	4.829	-1.382	0.892
y	-1.382	7.475	-1.686
z	0.892	-1.686	5.292

<r²>	258.724
(<r²>)^1/2	16.085