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	hartrees
Energy at 0K	-525.093214
Energy at 298.15K	-525.097546
HF Energy	-524.370829
Nuclear repulsion energy	431.419845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3339	3107	0.00
2	A₁	3311	3081	2.26
3	A₁	1730	1610	7.63
4	A₁	1642	1528	119.64
5	A₁	1424	1325	23.47
6	A₁	1343	1250	19.92
7	A₁	1139	1060	8.82
8	A₁	898	836	8.54
9	A₁	728	677	21.29
10	A₁	515	479	0.06
11	A₁	308	287	2.77
12	A₂	1005	935	0.00
13	A₂	655	609	0.00
14	A₂	280	260	0.00
15	B₁	1055	982	6.07
16	B₁	877	816	95.51
17	B₁	797	741	16.50
18	B₁	603	561	0.00
19	B₁	348	324	0.41
20	B₁	167	156	0.39
21	B₂	3331	3100	0.09
22	B₂	1734	1613	57.06
23	B₂	1598	1487	48.05
24	B₂	1359	1265	21.62
25	B₂	1307	1216	0.85
26	B₂	1248	1161	0.44
27	B₂	1089	1013	81.63
28	B₂	606	564	3.76
29	B₂	527	490	0.11
30	B₂	278	259	0.25

Atom	y (Å)	z (Å)
C1	0.000	0.710
C2	1.197	0.011
C3	-1.197	0.011
C4	1.205	-1.373
C5	-1.205	-1.373
C6	0.000	-2.067
F7	0.000	2.068
F8	2.363	0.710
F9	-2.363	0.710
H10	2.150	-1.887
H11	-2.150	-1.887
H12	0.000	-3.145

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3866	1.3866	2.4063	2.4063	2.7771	1.3574	2.3627	2.3627	3.3716	3.3716	3.8554
C2	1.3866		2.3950	1.3842	2.7724	2.3985	2.3796	1.3589	3.6282	2.1236	3.8484	3.3760
C3	1.3866	2.3950		2.7724	1.3842	2.3985	2.3796	3.6282	1.3589	3.8484	2.1236	3.3760
C4	2.4063	1.3842	2.7724		2.4093	1.3903	3.6453	2.3835	4.1311	1.0762	3.3941	2.1430
C5	2.4063	2.7724	1.3842	2.4093		1.3903	3.6453	4.1311	2.3835	3.3941	1.0762	2.1430
C6	2.7771	2.3985	2.3985	1.3903	1.3903		4.1345	3.6464	3.6464	2.1579	2.1579	1.0783
F7	1.3574	2.3796	2.3796	3.6453	3.6453	4.1345		2.7247	2.7247	4.5011	4.5011	5.2128
F8	2.3627	1.3589	3.6282	2.3835	4.1311	3.6464	2.7247		4.7254	2.6057	5.2069	4.5220
F9	2.3627	3.6282	1.3589	4.1311	2.3835	3.6464	2.7247	4.7254		5.2069	2.6057	4.5220
H10	3.3716	2.1236	3.8484	1.0762	3.3941	2.1579	4.5011	2.6057	5.2069		4.3007	2.4916
H11	3.3716	3.8484	2.1236	3.3941	1.0762	2.1579	4.5011	5.2069	2.6057	4.3007		2.4916
H12	3.8554	3.3760	3.3760	2.1430	2.1430	1.0783	5.2128	4.5220	4.5220	2.4916	2.4916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.567	C1	C2	F8	118.763
C1	C3	C5	120.567	C1	C3	F9	118.763
C2	C1	C3	119.458	C2	C1	F7	120.271
C2	C4	C6	119.652	C2	C4	H10	118.807
C3	C1	F7	120.271	C3	C5	C6	119.652
C3	C5	H11	118.807	C4	C2	F8	120.670
C4	C6	C5	120.103	C4	C6	H12	119.948
C5	C3	F9	120.670	C5	C6	H12	119.948
C6	C4	H10	121.541	C6	C5	H11	121.541

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

using model chemistry: CID/3-21G*

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/3-21G*

States and conformations

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