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	hartrees
Energy at 0K	-529.439420
Energy at 298.15K	-529.443327
HF Energy	-529.439420
Nuclear repulsion energy	433.522499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3257	3108	0.16
2	A₁	3235	3087	3.57
3	A₁	1697	1620	0.02
4	A₁	1591	1518	217.96
5	A₁	1362	1299	46.80
6	A₁	1293	1234	34.03
7	A₁	1091	1041	9.45
8	A₁	841	803	11.77
9	A₁	715	682	19.60
10	A₁	485	463	0.07
11	A₁	303	289	1.35
12	A₂	883	843	0.00
13	A₂	579	553	0.00
14	A₂	258	246	0.00
15	B₁	961	917	0.78
16	B₁	771	736	69.35
17	B₁	653	623	0.29
18	B₁	547	522	0.20
19	B₁	308	294	0.02
20	B₁	156	148	0.15
21	B₂	3252	3103	0.85
22	B₂	1695	1618	82.38
23	B₂	1542	1471	87.53
24	B₂	1386	1323	0.24
25	B₂	1287	1229	39.76
26	B₂	1180	1126	2.54
27	B₂	1065	1016	112.40
28	B₂	582	556	2.45
29	B₂	508	485	1.22
30	B₂	267	255	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.723
C2	1.199	0.016
C3	-1.199	0.016
C4	1.211	-1.371
C5	-1.211	-1.371
C6	0.000	-2.059
F7	0.000	2.054
F8	2.340	0.706
F9	-2.340	0.706
H10	2.165	-1.887
H11	-2.165	-1.887
H12	0.000	-3.145

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3921	1.3921	2.4198	2.4198	2.7830	1.3303	2.3397	2.3397	3.3916	3.3916	3.8681
C2	1.3921		2.3983	1.3879	2.7813	2.3974	2.3641	1.3328	3.6053	2.1347	3.8654	3.3808
C3	1.3921	2.3983		2.7813	1.3879	2.3974	2.3641	3.6053	1.3328	3.8654	2.1347	3.3808
C4	2.4198	1.3879	2.7813		2.4223	1.3930	3.6331	2.3642	4.1139	1.0844	3.4153	2.1473
C5	2.4198	2.7813	1.3879	2.4223		1.3930	3.6331	4.1139	2.3642	3.4153	1.0844	2.1473
C6	2.7830	2.3974	2.3974	1.3930	1.3930		4.1133	3.6225	3.6225	2.1718	2.1718	1.0851
F7	1.3303	2.3641	2.3641	3.6331	3.6331	4.1133		2.7000	2.7000	4.4966	4.4966	5.1984
F8	2.3397	1.3328	3.6053	2.3642	4.1139	3.6225	2.7000		4.6792	2.5992	5.1978	4.5057
F9	2.3397	3.6053	1.3328	4.1139	2.3642	3.6225	2.7000	4.6792		5.1978	2.5992	4.5057
H10	3.3916	2.1347	3.8654	1.0844	3.4153	2.1718	4.4966	2.5992	5.1978		4.3300	2.5036
H11	3.3916	3.8654	2.1347	3.4153	1.0844	2.1718	4.4966	5.1978	2.5992	4.3300		2.5036
H12	3.8681	3.3808	3.3808	2.1473	2.1473	1.0851	5.1984	4.5057	4.5057	2.5036	2.5036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.020	C1	C2	F8	118.313
C1	C3	C5	121.020	C1	C3	F9	118.313
C2	C1	C3	118.951	C2	C1	F7	120.524
C2	C4	C6	119.106	C2	C4	H10	118.899
C3	C1	F7	120.524	C3	C5	C6	119.106
C3	C5	H11	118.899	C4	C2	F8	120.667
C4	C6	C5	120.797	C4	C6	H12	119.602
C5	C3	F9	120.667	C5	C6	H12	119.602
C6	C4	H10	121.995	C6	C5	H11	121.995

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

using model chemistry: HSEh1PBE/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	0.244
2	C	0.314
3	C	0.314
4	C	-0.183
5	C	-0.183
6	C	-0.126
7	F	-0.268
8	F	-0.280
9	F	-0.280
10	H	0.152
11	H	0.152
12	H	0.144

<r²>	287.149
(<r²>)^1/2	16.945

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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