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	hartrees
Energy at 0K	-528.868778
Energy at 298.15K
HF Energy	-527.367617
Nuclear repulsion energy	430.391655

Atom	y (Å)	z (Å)
C1	0.000	0.728
C2	1.206	0.016
C3	-1.206	0.016
C4	1.220	-1.380
C5	-1.220	-1.380
C6	0.000	-2.075
F7	0.000	2.068
F8	2.356	0.711
F9	-2.356	0.711
H10	2.177	-1.895
H11	-2.177	-1.895
H12	0.000	-3.162

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4003	1.4003	2.4358	2.4358	2.8029	1.3399	2.3563	2.3563	3.4087	3.4087	3.8903
C2	1.4003		2.4119	1.3968	2.7991	2.4141	2.3798	1.3438	3.6293	2.1438	3.8855	3.3997
C3	1.4003	2.4119		2.7991	1.3968	2.4141	2.3798	3.6293	1.3438	3.8855	2.1438	3.3997
C4	2.4358	1.3968	2.7991		2.4397	1.4037	3.6577	2.3801	4.1427	1.0867	3.4356	2.1594
C5	2.4358	2.7991	1.3968	2.4397		1.4037	3.6577	4.1427	2.3801	3.4356	1.0867	2.1594
C6	2.8029	2.4141	2.4141	1.4037	1.4037		4.1429	3.6487	3.6487	2.1844	2.1844	1.0873
F7	1.3399	2.3798	2.3798	3.6577	3.6577	4.1429		2.7191	2.7191	4.5214	4.5214	5.2302
F8	2.3563	1.3438	3.6293	2.3801	4.1427	3.6487	2.7191		4.7126	2.6120	5.2288	4.5336
F9	2.3563	3.6293	1.3438	4.1427	2.3801	3.6487	2.7191	4.7126		5.2288	2.6120	4.5336
H10	3.4087	2.1438	3.8855	1.0867	3.4356	2.1844	4.5214	2.6120	5.2288		4.3540	2.5190
H11	3.4087	3.8855	2.1438	3.4356	1.0867	2.1844	4.5214	5.2288	2.6120	4.3540		2.5190
H12	3.8903	3.3997	3.3997	2.1594	2.1594	1.0873	5.2302	4.5336	4.5336	2.5190	2.5190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.117	C1	C2	F8	118.331
C1	C3	C5	121.117	C1	C3	F9	118.331
C2	C1	C3	118.907	C2	C1	F7	120.546
C2	C4	C6	119.086	C2	C4	H10	118.831
C3	C1	F7	120.546	C3	C5	C6	119.086
C3	C5	H11	118.831	C4	C2	F8	120.552
C4	C6	C5	120.688	C4	C6	H12	119.656
C5	C3	F9	120.552	C5	C6	H12	119.656
C6	C4	H10	122.084	C6	C5	H11	122.084

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

using model chemistry: MP4/6-311G**

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: MP4/6-311G**

States and conformations

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