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	hartrees
Energy at 0K	-528.861195
Energy at 298.15K
HF Energy	-527.277441
Nuclear repulsion energy	434.179750

Atom	y (Å)	z (Å)
C1	0.000	0.723
C2	1.198	0.018
C3	-1.198	0.018
C4	1.212	-1.370
C5	-1.212	-1.370
C6	0.000	-2.058
F7	0.000	2.049
F8	2.334	0.706
F9	-2.334	0.706
H10	2.164	-1.884
H11	-2.164	-1.884
H12	0.000	-3.141

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3905	1.3905	2.4185	2.4185	2.7816	1.3256	2.3345	2.3345	3.3884	3.3884	3.8646
C2	1.3905		2.3964	1.3874	2.7810	2.3971	2.3582	1.3284	3.5990	2.1329	3.8629	3.3788
C3	1.3905	2.3964		2.7810	1.3874	2.3971	2.3582	3.5990	1.3284	3.8629	2.1329	3.3788
C4	2.4185	1.3874	2.7810		2.4239	1.3940	3.6270	2.3596	4.1091	1.0823	3.4151	2.1466
C5	2.4185	2.7810	1.3874	2.4239		1.3940	3.6270	4.1091	2.3596	3.4151	1.0823	2.1466
C6	2.7816	2.3971	2.3971	1.3940	1.3940		4.1072	3.6181	3.6181	2.1713	2.1713	1.0830
F7	1.3256	2.3582	2.3582	3.6270	3.6270	4.1072		2.6931	2.6931	4.4889	4.4889	5.1903
F8	2.3345	1.3284	3.5990	2.3596	4.1091	3.6181	2.6931		4.6688	2.5954	5.1908	4.5002
F9	2.3345	3.5990	1.3284	4.1091	2.3596	3.6181	2.6931	4.6688		5.1908	2.5954	4.5002
H10	3.3884	2.1329	3.8629	1.0823	3.4151	2.1713	4.4889	2.5954	5.1908		4.3285	2.5030
H11	3.3884	3.8629	2.1329	3.4151	1.0823	2.1713	4.4889	5.1908	2.5954	4.3285		2.5030
H12	3.8646	3.3788	3.3788	2.1466	2.1466	1.0830	5.1903	4.5002	4.5002	2.5030	2.5030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.057	C1	C2	F8	118.308
C1	C3	C5	121.057	C1	C3	F9	118.308
C2	C1	C3	119.022	C2	C1	F7	120.489
C2	C4	C6	119.041	C2	C4	H10	118.939
C3	C1	F7	120.489	C3	C5	C6	119.041
C3	C5	H11	118.939	C4	C2	F8	120.635
C4	C6	C5	120.781	C4	C6	H12	119.609
C5	C3	F9	120.635	C5	C6	H12	119.609
C6	C4	H10	122.019	C6	C5	H11	122.019

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

using model chemistry: QCISD/6-31G(2df,p)

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(2df,p)

States and conformations

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