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	hartrees
Energy at 0K	-1197.497818
Energy at 298.15K	-1197.501201
HF Energy	-1197.497818
Nuclear repulsion energy	372.701383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3140	3023	0.00
2	A_g	1395	1343	0.00
3	A_g	1314	1265	0.00
4	A_g	1107	1065	0.00
5	A_g	1061	1021	0.00
6	A_g	810	780	0.00
7	A_g	510	491	0.00
8	A_g	365	351	0.00
9	A_g	265	255	0.00
10	A_u	3151	3034	7.38
11	A_u	1317	1268	16.45
12	A_u	1240	1194	38.75
13	A_u	1095	1054	277.35
14	A_u	753	725	241.77
15	A_u	394	379	2.65
16	A_u	372	358	30.09
17	A_u	170	164	1.02
18	A_u	71	68	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.766
C2	0.000	0.000	0.766
H3	1.013	0.000	-1.172
H4	-1.013	0.000	1.172
F5	-0.667	-1.112	-1.208
F6	0.667	1.112	1.208
Cl7	-0.844	1.460	-1.376
Cl8	0.844	-1.460	1.376

	C1	C2	H3	H4	F5	F6	Cl7	Cl8
C1		1.5319	1.0910	2.1867	1.3702	2.3617	1.7933	2.7261
C2	1.5319		2.1867	1.0910	2.3617	1.3702	2.7261	1.7933
H3	1.0910	2.1867		3.0980	2.0149	2.6496	2.3704	2.9418
H4	2.1867	1.0910	3.0980		2.6496	2.0149	2.9418	2.3704
F5	1.3702	2.3617	2.0149	2.6496		3.5444	2.5841	3.0130
F6	2.3617	1.3702	2.6496	2.0149	3.5444		3.0130	2.5841
Cl7	1.7933	2.7261	2.3704	2.9418	2.5841	3.0130		4.3530
Cl8	2.7261	1.7933	2.9418	2.3704	3.0130	2.5841	4.3530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.860	C1	C2	F6	108.806
C1	C2	Cl8	109.888	C2	C1	H3	111.860
C2	C1	F5	108.806	C2	C1	Cl7	109.888
H3	C1	F5	109.378	H3	C1	Cl7	108.053
H4	C2	F6	109.378	H4	C2	Cl8	108.053
F5	C1	Cl7	108.807	F6	C2	Cl8	108.807

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

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.022
2	C	-0.022
3	H	0.211
4	H	0.211
5	F	-0.231
6	F	-0.231
7	Cl	0.042
8	Cl	0.042

	x	y	z
x	6.682	-1.296	0.976
y	-1.296	8.811	-1.579
z	0.976	-1.579	7.279

<r²>	259.992
(<r²>)^1/2	16.124