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	hartrees
Energy at 0K	-525.237289
Energy at 298.15K	-525.241310
HF Energy	-524.365874
Nuclear repulsion energy	426.941096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3253	3105	0.03
2	A₁	3226	3079	2.28
3	A₁	1624	1550	8.26
4	A₁	1549	1478	102.04
5	A₁	1357	1295	24.51
6	A₁	1277	1219	15.67
7	A₁	1090	1040	9.30
8	A₁	864	825	7.00
9	A₁	689	657	16.57
10	A₁	493	470	0.06
11	A₁	294	281	2.11
12	A₂	916	874	0.00
13	A₂	612	584	0.00
14	A₂	264	252	0.00
15	B₁	949	906	4.31
16	B₁	804	768	96.89
17	B₁	716	684	4.02
18	B₁	571	545	0.01
19	B₁	328	313	0.05
20	B₁	158	151	0.25
21	B₂	3246	3099	0.18
22	B₂	1626	1552	52.89
23	B₂	1521	1452	38.39
24	B₂	1333	1272	0.02
25	B₂	1300	1240	23.04
26	B₂	1231	1175	0.42
27	B₂	1035	988	70.36
28	B₂	580	554	2.87
29	B₂	505	482	0.14
30	B₂	266	253	0.18

Atom	y (Å)	z (Å)
C1	0.000	0.718
C2	1.211	0.012
C3	-1.211	0.012
C4	1.216	-1.386
C5	-1.216	-1.386
C6	0.000	-2.087
F7	0.000	2.086
F8	2.386	0.718
F9	-2.386	0.718
H10	2.168	-1.904
H11	-2.168	-1.904
H12	0.000	-3.173

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4021	1.4021	2.4304	2.4304	2.8053	1.3682	2.3855	2.3855	3.4018	3.4018	3.8906
C2	1.4021		2.4224	1.3981	2.8010	2.4234	2.4022	1.3702	3.6653	2.1410	3.8840	3.4069
C3	1.4021	2.4224		2.8010	1.3981	2.4234	2.4022	3.6653	1.3702	3.8840	2.1410	3.4069
C4	2.4304	1.3981	2.8010		2.4319	1.4035	3.6793	2.4072	4.1710	1.0833	3.4230	2.1608
C5	2.4304	2.8010	1.3981	2.4319		1.4035	3.6793	4.1710	2.4072	3.4230	1.0833	2.1608
C6	2.8053	2.4234	2.4234	1.4035	1.4035		4.1735	3.6822	3.6822	2.1754	2.1754	1.0853
F7	1.3682	2.4022	2.4022	3.6793	3.6793	4.1735		2.7502	2.7502	4.5408	4.5408	5.2588
F8	2.3855	1.3702	3.6653	2.4072	4.1710	3.6822	2.7502		4.7710	2.6304	5.2539	4.5634
F9	2.3855	3.6653	1.3702	4.1710	2.4072	3.6822	2.7502	4.7710		5.2539	2.6304	4.5634
H10	3.4018	2.1410	3.8840	1.0833	3.4230	2.1754	4.5408	2.6304	5.2539		4.3354	2.5117
H11	3.4018	3.8840	2.1410	3.4230	1.0833	2.1754	4.5408	5.2539	2.6304	4.3354		2.5117
H12	3.8906	3.4069	3.4069	2.1608	2.1608	1.0853	5.2588	4.5634	4.5634	2.5117	2.5117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.442	C1	C2	F8	118.742
C1	C3	C5	120.442	C1	C3	F9	118.742
C2	C1	C3	119.506	C2	C1	F7	120.247
C2	C4	C6	119.767	C2	C4	H10	118.724
C3	C1	F7	120.247	C3	C5	C6	119.767
C3	C5	H11	118.724	C4	C2	F8	120.817
C4	C6	C5	120.076	C4	C6	H12	119.962
C5	C3	F9	120.817	C5	C6	H12	119.962
C6	C4	H10	121.509	C6	C5	H11	121.509

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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