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	hartrees
Energy at 0K	-528.466712
Energy at 298.15K
HF Energy	-527.367137
Nuclear repulsion energy	436.672387

Atom	y (Å)	z (Å)
C1	0.000	0.718
C2	1.189	0.018
C3	-1.189	0.018
C4	1.204	-1.360
C5	-1.204	-1.360
C6	0.000	-2.045
F7	0.000	2.038
F8	2.322	0.700
F9	-2.322	0.700
H10	2.150	-1.872
H11	-2.150	-1.872
H12	0.000	-3.121

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3799	1.3799	2.4017	2.4017	2.7633	1.3193	2.3217	2.3217	3.3661	3.3661	3.8395
C2	1.3799		2.3778	1.3780	2.7610	2.3809	2.3437	1.3221	3.5761	2.1200	3.8365	3.3567
C3	1.3799	2.3778		2.7610	1.3780	2.3809	2.3437	3.5761	1.3221	3.8365	2.1200	3.3567
C4	2.4017	1.3780	2.7610		2.4073	1.3849	3.6046	2.3435	4.0829	1.0758	3.3924	2.1332
C5	2.4017	2.7610	1.3780	2.4073		1.3849	3.6046	4.0829	2.3435	3.3924	1.0758	2.1332
C6	2.7633	2.3809	2.3809	1.3849	1.3849		4.0826	3.5948	3.5948	2.1569	2.1569	1.0763
F7	1.3193	2.3437	2.3437	3.6046	3.6046	4.0826		2.6796	2.6796	4.4615	4.4615	5.1588
F8	2.3217	1.3221	3.5761	2.3435	4.0829	3.5948	2.6796		4.6433	2.5771	5.1582	4.4709
F9	2.3217	3.5761	1.3221	4.0829	2.3435	3.5948	2.6796	4.6433		5.1582	2.5771	4.4709
H10	3.3661	2.1200	3.8365	1.0758	3.3924	2.1569	4.4615	2.5771	5.1582		4.2999	2.4866
H11	3.3661	3.8365	2.1200	3.3924	1.0758	2.1569	4.4615	5.1582	2.5771	4.2999		2.4866
H12	3.8395	3.3567	3.3567	2.1332	2.1332	1.0763	5.1588	4.4709	4.4709	2.4866	2.4866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.117	C1	C2	F8	118.455
C1	C3	C5	121.117	C1	C3	F9	118.455
C2	C1	C3	118.992	C2	C1	F7	120.504
C2	C4	C6	119.028	C2	C4	H10	119.013
C3	C1	F7	120.504	C3	C5	C6	119.028
C3	C5	H11	119.013	C4	C2	F8	120.428
C4	C6	C5	120.718	C4	C6	H12	119.641
C5	C3	F9	120.428	C5	C6	H12	119.641
C6	C4	H10	121.959	C6	C5	H11	121.959

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

using model chemistry: CID/6-311G*

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: CID/6-311G*

States and conformations

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