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	hartrees
Energy at 0K	-529.529056
Energy at 298.15K	-529.533044
HF Energy	-529.529056
Nuclear repulsion energy	434.337542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3106	0.04
2	A₁	3216	3085	3.09
3	A₁	1689	1620	0.07
4	A₁	1576	1512	231.99
5	A₁	1348	1293	65.45
6	A₁	1274	1222	32.16
7	A₁	1087	1042	11.33
8	A₁	838	804	13.57
9	A₁	712	683	23.15
10	A₁	486	466	0.10
11	A₁	306	293	1.47
12	A₂	889	853	0.00
13	A₂	592	568	0.00
14	A₂	257	246	0.00
15	B₁	962	923	0.64
16	B₁	778	746	75.58
17	B₁	695	667	5.74
18	B₁	552	530	0.11
19	B₁	312	299	0.04
20	B₁	154	148	0.17
21	B₂	3231	3100	0.48
22	B₂	1686	1617	83.49
23	B₂	1530	1468	93.89
24	B₂	1373	1317	0.28
25	B₂	1277	1226	40.62
26	B₂	1175	1127	3.08
27	B₂	1055	1012	135.20
28	B₂	584	561	2.53
29	B₂	509	489	1.64
30	B₂	273	262	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.722
C2	1.196	0.017
C3	-1.196	0.017
C4	1.208	-1.368
C5	-1.208	-1.368
C6	0.000	-2.055
F7	0.000	2.049
F8	2.336	0.704
F9	-2.336	0.704
H10	2.161	-1.882
H11	-2.161	-1.882
H12	0.000	-3.138

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3889	1.3889	2.4136	2.4136	2.7765	1.3275	2.3358	2.3358	3.3843	3.3843	3.8603
C2	1.3889		2.3928	1.3842	2.7745	2.3919	2.3587	1.3306	3.5984	2.1301	3.8575	3.3742
C3	1.3889	2.3928		2.7745	1.3842	2.3919	2.3587	3.5984	1.3306	3.8575	2.1301	3.3742
C4	2.4136	1.3842	2.7745		2.4162	1.3897	3.6243	2.3585	4.1049	1.0833	3.4085	2.1436
C5	2.4136	2.7745	1.3842	2.4162		1.3897	3.6243	4.1049	2.3585	3.4085	1.0833	2.1436
C6	2.7765	2.3919	2.3919	1.3897	1.3897		4.1039	3.6145	3.6145	2.1682	2.1682	1.0838
F7	1.3275	2.3587	2.3587	3.6243	3.6243	4.1039		2.6956	2.6956	4.4867	4.4867	5.1878
F8	2.3358	1.3306	3.5984	2.3585	4.1049	3.6145	2.6956		4.6715	2.5922	5.1877	4.4965
F9	2.3358	3.5984	1.3306	4.1049	2.3585	3.6145	2.6956	4.6715		5.1877	2.5922	4.4965
H10	3.3843	2.1301	3.8575	1.0833	3.4085	2.1682	4.4867	2.5922	5.1877		4.3226	2.4998
H11	3.3843	3.8575	2.1301	3.4085	1.0833	2.1682	4.4867	5.1877	2.5922	4.3226		2.4998
H12	3.8603	3.3742	3.3742	2.1436	2.1436	1.0838	5.1878	4.4965	4.4965	2.4998	2.4998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.004	C1	C2	F8	118.378
C1	C3	C5	121.004	C1	C3	F9	118.378
C2	C1	C3	118.958	C2	C1	F7	120.521
C2	C4	C6	119.141	C2	C4	H10	118.855
C3	C1	F7	120.521	C3	C5	C6	119.141
C3	C5	H11	118.855	C4	C2	F8	120.618
C4	C6	C5	120.752	C4	C6	H12	119.624
C5	C3	F9	120.618	C5	C6	H12	119.624
C6	C4	H10	122.004	C6	C5	H11	122.004

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

using model chemistry: PBE1PBE/6-311G**

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	0.165
2	C	0.213
3	C	0.213
4	C	-0.137
5	C	-0.137
6	C	-0.098
7	F	-0.195
8	F	-0.206
9	F	-0.206
10	H	0.132
11	H	0.132
12	H	0.123

<r²>	286.824
(<r²>)^1/2	16.936

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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