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	hartrees
Energy at 0K	-528.530807
Energy at 298.15K
HF Energy	-527.237566
Nuclear repulsion energy	431.344523

Atom	y (Å)	z (Å)
C1	0.000	0.723
C2	1.202	0.015
C3	-1.202	0.015
C4	1.216	-1.378
C5	-1.216	-1.378
C6	0.000	-2.069
F7	0.000	2.064
F8	2.352	0.711
F9	-2.352	0.711
H10	2.172	-1.896
H11	-2.172	-1.896
H12	0.000	-3.157

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3955	1.3955	2.4274	2.4274	2.7917	1.3414	2.3521	2.3521	3.4024	3.4024	3.8798
C2	1.3955		2.4047	1.3926	2.7907	2.4054	2.3763	1.3441	3.6220	2.1426	3.8777	3.3917
C3	1.3955	2.4047		2.7907	1.3926	2.4054	2.3763	3.6220	1.3441	3.8777	2.1426	3.3917
C4	2.4274	1.3926	2.7907		2.4322	1.3986	3.6507	2.3778	4.1346	1.0873	3.4275	2.1549
C5	2.4274	2.7907	1.3926	2.4322		1.3986	3.6507	4.1346	2.3778	3.4275	1.0873	2.1549
C6	2.7917	2.4054	2.4054	1.3986	1.3986		4.1331	3.6413	3.6413	2.1789	2.1789	1.0881
F7	1.3414	2.3763	2.3763	3.6507	3.6507	4.1331		2.7136	2.7136	4.5168	4.5168	5.2212
F8	2.3521	1.3441	3.6220	2.3778	4.1346	3.6413	2.7136		4.7041	2.6132	5.2214	4.5268
F9	2.3521	3.6220	1.3441	4.1346	2.3778	3.6413	2.7136	4.7041		5.2214	2.6132	4.5268
H10	3.4024	2.1426	3.8777	1.0873	3.4275	2.1789	4.5168	2.6132	5.2214		4.3440	2.5114
H11	3.4024	3.8777	2.1426	3.4275	1.0873	2.1789	4.5168	5.2214	2.6132	4.3440		2.5114
H12	3.8798	3.3917	3.3917	2.1549	2.1549	1.0881	5.2212	4.5268	4.5268	2.5114	2.5114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.066	C1	C2	F8	118.295
C1	C3	C5	121.066	C1	C3	F9	118.295
C2	C1	C3	118.996	C2	C1	F7	120.502
C2	C4	C6	119.036	C2	C4	H10	119.021
C3	C1	F7	120.502	C3	C5	C6	119.036
C3	C5	H11	119.021	C4	C2	F8	120.639
C4	C6	C5	120.800	C4	C6	H12	119.600
C5	C3	F9	120.639	C5	C6	H12	119.600
C6	C4	H10	121.943	C6	C5	H11	121.943

All results from a given calculation for C₆H₃F₃ (Benzene trifluoride 123)

using model chemistry: QCISD/6-31G*

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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All results from a given calculation for C6H3F3 (Benzene trifluoride 123)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₆H₃F₃ (Benzene trifluoride 123)