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	hartrees
Energy at 0K	-106.912365
Energy at 298.15K
HF Energy	-106.057691
Nuclear repulsion energy	216.206827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	3114	2.09
2	A₁	3161	3085	5.48
3	A₁	1599	1561	1.54
4	A₁	1481	1445	93.99
5	A₁	1258	1228	68.71
6	A₁	1151	1124	3.52
7	A₁	1048	1023	16.02
8	A₁	805	786	11.02
9	A₁	635	620	26.96
10	A₁	460	449	0.22
11	A₁	279	272	3.15
12	A₂	752	734	0.00
13	A₂	497	485	0.00
14	A₂	227	221	0.00
15	B₁	727	710	97.51
16	B₁	697	680	0.46
17	B₁	460	449	0.01
18	B₁	273	267	0.26
19	B₁	138	134	0.58
20	B₁	637i	622i	0.83
21	B₂	3183	3107	1.59
22	B₂	1598	1560	42.92
23	B₂	1460	1425	50.48
24	B₂	1339	1307	0.00
25	B₂	1232	1203	20.19
26	B₂	1185	1157	2.91
27	B₂	937	915	116.64
28	B₂	550	537	5.07
29	B₂	471	460	0.71
30	B₂	259	252	0.17

Atom	y (Å)	z (Å)
C1	0.000	0.735
C2	1.227	0.012
C3	-1.227	0.012
C4	1.238	-1.407
C5	-1.238	-1.407
C6	0.000	-2.113
F7	0.000	2.119
F8	2.420	0.722
F9	-2.420	0.722
H10	2.195	-1.926
H11	-2.195	-1.926
H12	0.000	-3.202

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4243	1.4243	2.4742	2.4742	2.8483	1.3840	2.4196	2.4196	3.4494	3.4494	3.9376
C2	1.4243		2.4541	1.4191	2.8442	2.4539	2.4385	1.3879	3.7151	2.1661	3.9323	3.4406
C3	1.4243	2.4541		2.8442	1.4191	2.4539	2.4385	3.7151	1.3879	3.9323	2.1661	3.4406
C4	2.4742	1.4191	2.8442		2.4756	1.4250	3.7373	2.4352	4.2320	1.0884	3.4714	2.1806
C5	2.4742	2.8442	1.4191	2.4756		1.4250	3.7373	4.2320	2.4352	3.4714	1.0884	2.1806
C6	2.8483	2.4539	2.4539	1.4250	1.4250		4.2323	3.7273	3.7273	2.2025	2.2025	1.0893
F7	1.3840	2.4385	2.4385	3.7373	3.7373	4.2323		2.7939	2.7939	4.6022	4.6022	5.3216
F8	2.4196	1.3879	3.7151	2.4352	4.2320	3.7273	2.7939		4.8391	2.6577	5.3200	4.6104
F9	2.4196	3.7151	1.3879	4.2320	2.4352	3.7273	2.7939	4.8391		5.3200	2.6577	4.6104
H10	3.4494	2.1661	3.9323	1.0884	3.4714	2.2025	4.6022	2.6577	5.3200		4.3891	2.5387
H11	3.4494	3.9323	2.1661	3.4714	1.0884	2.2025	4.6022	5.3200	2.6577	4.3891		2.5387
H12	3.9376	3.4406	3.4406	2.1806	2.1806	1.0893	5.3216	4.6104	4.6104	2.5387	2.5387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.949	C1	C2	F8	118.709
C1	C3	C5	120.949	C1	C3	F9	118.709
C2	C1	C3	118.971	C2	C1	F7	120.515
C2	C4	C6	119.264	C2	C4	H10	118.910
C3	C1	F7	120.515	C3	C5	C6	119.264
C3	C5	H11	118.910	C4	C2	F8	120.342
C4	C6	C5	120.605	C4	C6	H12	119.698
C5	C3	F9	120.342	C5	C6	H12	119.698
C6	C4	H10	121.827	C6	C5	H11	121.827

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

using model chemistry: MP2/CEP-121G

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: MP2/CEP-121G

States and conformations

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