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	hartrees
Energy at 0K	-529.520063
Energy at 298.15K	-529.523890
HF Energy	-529.078117
Nuclear repulsion energy	431.429055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3105	0.11
2	A₁	3244	3085	3.45
3	A₁	1672	1590	0.00
4	A₁	1560	1483	199.78
5	A₁	1332	1267	91.45
6	A₁	1252	1191	20.75
7	A₁	1088	1034	12.24
8	A₁	839	798	12.62
9	A₁	699	664	25.37
10	A₁	483	460	0.15
11	A₁	302	288	1.63
12	A₂	877	834	0.00
13	A₂	567	539	0.00
14	A₂	252	240	0.00
15	B₁	943	896	0.48
16	B₁	768	730	82.97
17	B₁	606	576	0.64
18	B₁	534	508	0.10
19	B₁	301	286	0.00
20	B₁	152	144	0.27
21	B₂	3259	3100	0.40
22	B₂	1667	1586	80.86
23	B₂	1525	1450	85.67
24	B₂	1377	1310	0.20
25	B₂	1278	1215	43.44
26	B₂	1189	1131	3.00
27	B₂	1033	982	144.39
28	B₂	579	551	3.38
29	B₂	504	479	1.79
30	B₂	274	260	0.05

Atom	y (Å)	z (Å)
C1	0.000	0.724
C2	1.202	0.015
C3	-1.202	0.015
C4	1.216	-1.376
C5	-1.216	-1.376
C6	0.000	-2.066
F7	0.000	2.064
F8	2.353	0.708
F9	-2.353	0.708
H10	2.167	-1.892
H11	-2.167	-1.892
H12	0.000	-3.149

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3958	1.3958	2.4269	2.4269	2.7906	1.3396	2.3529	2.3529	3.3971	3.3971	3.8731
C2	1.3958		2.4043	1.3913	2.7894	2.4035	2.3755	1.3434	3.6220	2.1371	3.8713	3.3845
C3	1.3958	2.4043		2.7894	1.3913	2.4035	2.3755	3.6220	1.3434	3.8713	2.1371	3.3845
C4	2.4269	1.3913	2.7894		2.4311	1.3978	3.6486	2.3747	4.1327	1.0822	3.4216	2.1493
C5	2.4269	2.7894	1.3913	2.4311		1.3978	3.6486	4.1327	2.3747	3.4216	1.0822	2.1493
C6	2.7906	2.4035	2.4035	1.3978	1.3978		4.1302	3.6380	3.6380	2.1740	2.1740	1.0825
F7	1.3396	2.3755	2.3755	3.6486	3.6486	4.1302		2.7153	2.7153	4.5104	4.5104	5.2127
F8	2.3529	1.3434	3.6220	2.3747	4.1327	3.6380	2.7153		4.7056	2.6070	5.2144	4.5182
F9	2.3529	3.6220	1.3434	4.1327	2.3747	3.6380	2.7153	4.7056		5.2144	2.6070	4.5182
H10	3.3971	2.1371	3.8713	1.0822	3.4216	2.1740	4.5104	2.6070	5.2144		4.3339	2.5051
H11	3.3971	3.8713	2.1371	3.4216	1.0822	2.1740	4.5104	5.2144	2.6070	4.3339		2.5051
H12	3.8731	3.3845	3.3845	2.1493	2.1493	1.0825	5.2127	4.5182	4.5182	2.5051	2.5051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.092	C1	C2	F8	118.385
C1	C3	C5	121.092	C1	C3	F9	118.385
C2	C1	C3	118.920	C2	C1	F7	120.540
C2	C4	C6	119.032	C2	C4	H10	119.008
C3	C1	F7	120.540	C3	C5	C6	119.032
C3	C5	H11	119.008	C4	C2	F8	120.523
C4	C6	C5	120.833	C4	C6	H12	119.583
C5	C3	F9	120.523	C5	C6	H12	119.583
C6	C4	H10	121.961	C6	C5	H11	121.961

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

using model chemistry: B2PLYP=FULL/6-31+G**

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: B2PLYP=FULL/6-31+G**

States and conformations

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