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	hartrees
Energy at 0K	-527.952632
Energy at 298.15K	-527.956051
HF Energy	-527.066624
Nuclear repulsion energy	423.095866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3104	0.63
2	A₁	3218	3079	3.88
3	A₁	1643	1572	2.26
4	A₁	1530	1464	89.39
5	A₁	1313	1256	43.28
6	A₁	1232	1179	9.54
7	A₁	1085	1038	10.79
8	A₁	838	802	9.30
9	A₁	668	639	23.40
10	A₁	477	457	0.08
11	A₁	288	276	2.91
12	A₂	820	785	0.00
13	A₂	522	499	0.00
14	A₂	245	234	0.00
15	B₁	859	822	0.05
16	B₁	745	713	92.99
17	B₁	506	485	0.11
18	B₁	380	364	2.14
19	B₁	280	268	0.63
20	B₁	145	138	0.41
21	B₂	3237	3097	0.39
22	B₂	1642	1571	37.99
23	B₂	1509	1444	43.98
24	B₂	1377	1318	0.04
25	B₂	1275	1220	17.84
26	B₂	1217	1165	1.22
27	B₂	994	951	91.83
28	B₂	567	543	4.49
29	B₂	490	469	0.48
30	B₂	263	252	0.18

Atom	y (Å)	z (Å)
C1	0.000	0.724
C2	1.216	0.010
C3	-1.216	0.010
C4	1.227	-1.396
C5	-1.227	-1.396
C6	0.000	-2.096
F7	0.000	2.104
F8	2.403	0.720
F9	-2.403	0.720
H10	2.182	-1.916
H11	-2.182	-1.916
H12	0.000	-3.185

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4101	1.4101	2.4498	2.4498	2.8205	1.3799	2.4025	2.4025	3.4251	3.4251	3.9088
C2	1.4101		2.4312	1.4061	2.8181	2.4316	2.4217	1.3831	3.6872	2.1544	3.9055	3.4177
C3	1.4101	2.4312		2.8181	1.4061	2.4316	2.4217	3.6872	1.3831	3.9055	2.1544	3.4177
C4	2.4498	1.4061	2.8181		2.4532	1.4122	3.7092	2.4210	4.2011	1.0876	3.4482	2.1684
C5	2.4498	2.8181	1.4061	2.4532		1.4122	3.7092	4.2011	2.4210	3.4482	1.0876	2.1684
C6	2.8205	2.4316	2.4316	1.4122	1.4122		4.2004	3.7017	3.7017	2.1897	2.1897	1.0883
F7	1.3799	2.4217	2.4217	3.7092	3.7092	4.2004		2.7728	2.7728	4.5740	4.5740	5.2887
F8	2.4025	1.3831	3.6872	2.4210	4.2011	3.7017	2.7728		4.8051	2.6447	5.2883	4.5844
F9	2.4025	3.6872	1.3831	4.2011	2.4210	3.7017	2.7728	4.8051		5.2883	2.6447	4.5844
H10	3.4251	2.1544	3.9055	1.0876	3.4482	2.1897	4.5740	2.6447	5.2883		4.3645	2.5243
H11	3.4251	3.9055	2.1544	3.4482	1.0876	2.1897	4.5740	5.2883	2.6447	4.3645		2.5243
H12	3.9088	3.4177	3.4177	2.1684	2.1684	1.0883	5.2887	4.5844	4.5844	2.5243	2.5243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.894	C1	C2	F8	118.662
C1	C3	C5	120.894	C1	C3	F9	118.662
C2	C1	C3	119.108	C2	C1	F7	120.446
C2	C4	C6	119.261	C2	C4	H10	118.968
C3	C1	F7	120.446	C3	C5	C6	119.261
C3	C5	H11	118.968	C4	C2	F8	120.444
C4	C6	C5	120.582	C4	C6	H12	119.709
C5	C3	F9	120.444	C5	C6	H12	119.709
C6	C4	H10	121.771	C6	C5	H11	121.771

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

using model chemistry: MP2/6-31G

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

States and conformations

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