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	hartrees
Energy at 0K	-528.575680
Energy at 298.15K	-528.579206
HF Energy	-527.236224
Nuclear repulsion energy	430.206699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3225	3094
2	A₁	3202	3072
3	A₁	1681	1612
4	A₁	1576	1512
5	A₁	1345	1290
6	A₁	1271	1219
7	A₁	1085	1041
8	A₁	835	801
9	A₁	697	669
10	A₁	480	460
11	A₁	297	285
12	A₂	828	794
13	A₂	540	518
14	A₂	248	237
15	B₁	870	835
16	B₁	745	715
17	B₁	510	489
18	B₁	420	403
19	B₁	294	282
20	B₁	149	142
21	B₂	3220	3089
22	B₂	1679	1610
23	B₂	1531	1469
24	B₂	1335	1280
25	B₂	1283	1231
26	B₂	1191	1143
27	B₂	1043	1000
28	B₂	573	550
29	B₂	500	479
30	B₂	265	254

Atom	y (Å)	z (Å)
C1	0.000	0.723
C2	1.202	0.013
C3	-1.202	0.013
C4	1.219	-1.381
C5	-1.219	-1.381
C6	0.000	-2.072
F7	0.000	2.070
F8	2.358	0.714
F9	-2.358	0.714
H10	2.177	-1.899
H11	-2.177	-1.899
H12	0.000	-3.162

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3964	1.3964	2.4319	2.4319	2.7954	1.3471	2.3577	2.3577	3.4077	3.4077	3.8846
C2	1.3964		2.4047	1.3941	2.7942	2.4071	2.3829	1.3513	3.6283	2.1458	3.8823	3.3945
C3	1.3964	2.4047		2.7942	1.3941	2.4071	2.3829	3.6283	1.3513	3.8823	2.1458	3.3945
C4	2.4319	1.3941	2.7942		2.4385	1.4016	3.6603	2.3843	4.1452	1.0885	3.4351	2.1579
C5	2.4319	2.7942	1.3941	2.4385		1.4016	3.6603	4.1452	2.3843	3.4351	1.0885	2.1579
C6	2.7954	2.4071	2.4071	1.4016	1.4016		4.1425	3.6499	3.6499	2.1835	2.1835	1.0891
F7	1.3471	2.3829	2.3829	3.6603	3.6603	4.1425		2.7199	2.7199	4.5268	4.5268	5.2317
F8	2.3577	1.3513	3.6283	2.3843	4.1452	3.6499	2.7199		4.7153	2.6191	5.2332	4.5362
F9	2.3577	3.6283	1.3513	4.1452	2.3843	3.6499	2.7199	4.7153		5.2332	2.6191	4.5362
H10	3.4077	2.1458	3.8823	1.0885	3.4351	2.1835	4.5268	2.6191	5.2332		4.3532	2.5163
H11	3.4077	3.8823	2.1458	3.4351	1.0885	2.1835	4.5268	5.2332	2.6191	4.3532		2.5163
H12	3.8846	3.3945	3.3945	2.1579	2.1579	1.0891	5.2317	4.5362	4.5362	2.5163	2.5163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.262	C1	C2	F8	118.186
C1	C3	C5	121.262	C1	C3	F9	118.186
C2	C1	C3	118.864	C2	C1	F7	120.568
C2	C4	C6	118.859	C2	C4	H10	119.104
C3	C1	F7	120.568	C3	C5	C6	118.859
C3	C5	H11	119.104	C4	C2	F8	120.553
C4	C6	C5	120.895	C4	C6	H12	119.553
C5	C3	F9	120.553	C5	C6	H12	119.553
C6	C4	H10	122.038	C6	C5	H11	122.038

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

using model chemistry: QCISD(T)/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(T)/6-31G*

States and conformations

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