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	hartrees
Energy at 0K	-827.947060
Energy at 298.15K
HF Energy	-827.947060
Nuclear repulsion energy	733.902897

Atom	x (Å)	y (Å)
C1	0.000	1.388
C2	1.202	0.694
C3	1.202	-0.694
C4	0.000	-1.388
C5	-1.202	-0.694
C6	-1.202	0.694
F7	0.000	2.720
F8	2.356	1.360
F9	2.356	-1.360
F10	0.000	-2.720
F11	-2.356	-1.360
F12	-2.356	1.360

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.3885	2.4049	2.7769	2.4049	1.3885	1.3319	2.3561	3.6201	4.1088	3.6201	2.3561
C2	1.3885		1.3885	2.4049	2.7769	2.4049	2.3561	1.3319	2.3561	3.6201	4.1088	3.6201
C3	2.4049	1.3885		1.3885	2.4049	2.7769	3.6201	2.3561	1.3319	2.3561	3.6201	4.1088
C4	2.7769	2.4049	1.3885		1.3885	2.4049	4.1088	3.6201	2.3561	1.3319	2.3561	3.6201
C5	2.4049	2.7769	2.4049	1.3885		1.3885	3.6201	4.1088	3.6201	2.3561	1.3319	2.3561
C6	1.3885	2.4049	2.7769	2.4049	1.3885		2.3561	3.6201	4.1088	3.6201	2.3561	1.3319
F7	1.3319	2.3561	3.6201	4.1088	3.6201	2.3561		2.7204	4.7119	5.4408	4.7119	2.7204
F8	2.3561	1.3319	2.3561	3.6201	4.1088	3.6201	2.7204		2.7204	4.7119	5.4408	4.7119
F9	3.6201	2.3561	1.3319	2.3561	3.6201	4.1088	4.7119	2.7204		2.7204	4.7119	5.4408
F10	4.1088	3.6201	2.3561	1.3319	2.3561	3.6201	5.4408	4.7119	2.7204		2.7204	4.7119
F11	3.6201	4.1088	3.6201	2.3561	1.3319	2.3561	4.7119	5.4408	4.7119	2.7204		2.7204
F12	2.3561	3.6201	4.1088	3.6201	2.3561	1.3319	2.7204	4.7119	5.4408	4.7119	2.7204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.000	C1	C2	F8	120.000
C1	C6	C5	120.000	C1	C6	F12	120.000
C2	C1	C6	120.000	C2	C1	F7	120.000
C2	C3	C4	120.000	C2	C3	F9	120.000
C3	C2	F8	120.000	C3	C4	C5	120.000
C3	C4	F10	120.000	C4	C3	F9	120.000
C4	C5	C6	120.000	C4	C5	F11	120.000
C5	C4	F10	120.000	C5	C6	F12	120.000
C6	C1	F7	120.000	C6	C5	F11	120.000

Number	Element	Mulliken
1	C	0.400
2	C	0.400
3	C	0.400
4	C	0.400
5	C	0.400
6	C	0.400
7	F	-0.400
8	F	-0.400
9	F	-0.400
10	F	-0.400
11	F	-0.400
12	F	-0.400

All results from a given calculation for C₆F₆ (hexafluorobenzene)

using model chemistry: B3LYP/aug-cc-pVTZ

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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<r²>	510.328
(<r²>)^1/2	22.590

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)