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	hartrees
Energy at 0K	-528.831459
Energy at 298.15K	-528.835358
HF Energy	-527.277185
Nuclear repulsion energy	433.894112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3090	0.01
2	A₁	3251	3071	1.90
3	A₁	1668	1575	0.28
4	A₁	1575	1488	217.17
5	A₁	1350	1275	41.43
6	A₁	1273	1202	20.60
7	A₁	1082	1022	9.55
8	A₁	838	791	10.59
9	A₁	706	667	17.20
10	A₁	480	454	0.08
11	A₁	302	286	1.47
12	A₂	880	831	0.00
13	A₂	585	553	0.00
14	A₂	257	243	0.00
15	B₁	931	879	0.63
16	B₁	776	733	60.70
17	B₁	632	597	0.15
18	B₁	544	514	0.16
19	B₁	314	297	0.01
20	B₁	156	147	0.15
21	B₂	3265	3084	0.00
22	B₂	1666	1574	73.40
23	B₂	1520	1436	83.10
24	B₂	1466	1385	0.94
25	B₂	1275	1204	39.76
26	B₂	1175	1110	0.88
27	B₂	1051	993	100.44
28	B₂	579	547	1.93
29	B₂	503	475	0.93
30	B₂	268	254	0.08

Atom	y (Å)	z (Å)
C1	0.000	0.723
C2	1.200	0.017
C3	-1.200	0.017
C4	1.212	-1.371
C5	-1.212	-1.371
C6	0.000	-2.060
F7	0.000	2.049
F8	2.336	0.707
F9	-2.336	0.707
H10	2.165	-1.884
H11	-2.165	-1.884
H12	0.000	-3.143

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3922	1.3922	2.4195	2.4195	2.7833	1.3257	2.3361	2.3361	3.3892	3.3892	3.8664
C2	1.3922		2.3996	1.3880	2.7826	2.3988	2.3597	1.3294	3.6025	2.1324	3.8647	3.3803
C3	1.3922	2.3996		2.7826	1.3880	2.3988	2.3597	3.6025	1.3294	3.8647	2.1324	3.3803
C4	2.4195	1.3880	2.7826		2.4240	1.3943	3.6282	2.3625	4.1118	1.0824	3.4157	2.1471
C5	2.4195	2.7826	1.3880	2.4240		1.3943	3.6282	4.1118	2.3625	3.4157	1.0824	2.1471
C6	2.7833	2.3988	2.3988	1.3943	1.3943		4.1090	3.6214	3.6214	2.1719	2.1719	1.0831
F7	1.3257	2.3597	2.3597	3.6282	3.6282	4.1090		2.6940	2.6940	4.4898	4.4898	5.1921
F8	2.3361	1.3294	3.6025	2.3625	4.1118	3.6214	2.6940		4.6721	2.5973	5.1937	4.5035
F9	2.3361	3.6025	1.3294	4.1118	2.3625	3.6214	2.6940	4.6721		5.1937	2.5973	4.5035
H10	3.3892	2.1324	3.8647	1.0824	3.4157	2.1719	4.4898	2.5973	5.1937		4.3296	2.5041
H11	3.3892	3.8647	2.1324	3.4157	1.0824	2.1719	4.4898	5.1937	2.5973	4.3296		2.5041
H12	3.8664	3.3803	3.3803	2.1471	2.1471	1.0831	5.1921	4.5035	4.5035	2.5041	2.5041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.984	C1	C2	F8	118.251
C1	C3	C5	120.984	C1	C3	F9	118.251
C2	C1	C3	119.042	C2	C1	F7	120.479
C2	C4	C6	119.121	C2	C4	H10	118.835
C3	C1	F7	120.479	C3	C5	C6	119.121
C3	C5	H11	118.835	C4	C2	F8	120.765
C4	C6	C5	120.747	C4	C6	H12	119.627
C5	C3	F9	120.765	C5	C6	H12	119.627
C6	C4	H10	122.044	C6	C5	H11	122.044

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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