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	hartrees
Energy at 0K	-529.389136
Energy at 298.15K	-529.393051
HF Energy	-529.389136
Nuclear repulsion energy	433.569144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3261	3108	0.28
2	A₁	3239	3087	3.75
3	A₁	1701	1621	0.07
4	A₁	1596	1522	217.45
5	A₁	1368	1304	46.99
6	A₁	1298	1238	33.52
7	A₁	1096	1045	9.99
8	A₁	843	804	11.72
9	A₁	716	682	19.17
10	A₁	485	463	0.07
11	A₁	303	288	1.35
12	A₂	884	843	0.00
13	A₂	580	553	0.00
14	A₂	258	246	0.00
15	B₁	960	915	0.85
16	B₁	773	737	72.53
17	B₁	655	624	0.39
18	B₁	548	522	0.22
19	B₁	309	294	0.01
20	B₁	156	148	0.15
21	B₂	3255	3103	1.15
22	B₂	1699	1619	83.09
23	B₂	1547	1475	87.88
24	B₂	1386	1321	0.29
25	B₂	1295	1234	40.64
26	B₂	1188	1132	2.65
27	B₂	1068	1018	111.25
28	B₂	583	556	2.36
29	B₂	508	484	1.16
30	B₂	266	253	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.724
C2	1.199	0.017
C3	-1.199	0.017
C4	1.211	-1.371
C5	-1.211	-1.371
C6	0.000	-2.060
F7	0.000	2.053
F8	2.339	0.706
F9	-2.339	0.706
H10	2.166	-1.888
H11	-2.166	-1.888
H12	0.000	-3.146

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3922	1.3922	2.4201	2.4201	2.7835	1.3297	2.3393	2.3393	3.3928	3.3928	3.8694
C2	1.3922		2.3987	1.3882	2.7818	2.3979	2.3636	1.3321	3.6051	2.1358	3.8667	3.3822
C3	1.3922	2.3987		2.7818	1.3882	2.3979	2.3636	3.6051	1.3321	3.8667	2.1358	3.3822
C4	2.4201	1.3882	2.7818		2.4227	1.3933	3.6327	2.3639	4.1137	1.0852	3.4164	2.1483
C5	2.4201	2.7818	1.3882	2.4227		1.3933	3.6327	4.1137	2.3639	3.4164	1.0852	2.1483
C6	2.7835	2.3979	2.3979	1.3933	1.3933		4.1131	3.6224	3.6224	2.1726	2.1726	1.0859
F7	1.3297	2.3636	2.3636	3.6327	3.6327	4.1131		2.6995	2.6995	4.4971	4.4971	5.1990
F8	2.3393	1.3321	3.6051	2.3639	4.1137	3.6224	2.6995		4.6785	2.5997	5.1984	4.5064
F9	2.3393	3.6051	1.3321	4.1137	2.3639	3.6224	2.6995	4.6785		5.1984	2.5997	4.5064
H10	3.3928	2.1358	3.8667	1.0852	3.4164	2.1726	4.4971	2.5997	5.1984		4.3316	2.5045
H11	3.3928	3.8667	2.1358	3.4164	1.0852	2.1726	4.4971	5.1984	2.5997	4.3316		2.5045
H12	3.8694	3.3822	3.3822	2.1483	2.1483	1.0859	5.1990	4.5064	4.5064	2.5045	2.5045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.016	C1	C2	F8	118.320
C1	C3	C5	121.016	C1	C3	F9	118.320
C2	C1	C3	118.962	C2	C1	F7	120.519
C2	C4	C6	119.110	C2	C4	H10	118.917
C3	C1	F7	120.519	C3	C5	C6	119.110
C3	C5	H11	118.917	C4	C2	F8	120.664
C4	C6	C5	120.787	C4	C6	H12	119.607
C5	C3	F9	120.664	C5	C6	H12	119.607
C6	C4	H10	121.973	C6	C5	H11	121.973

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	0.243
2	C	0.330
3	C	0.330
4	C	-0.247
5	C	-0.247
6	C	-0.171
7	F	-0.269
8	F	-0.280
9	F	-0.280
10	H	0.199
11	H	0.199
12	H	0.191

<r²>	287.095
(<r²>)^1/2	16.944

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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