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	hartrees
Energy at 0K	-529.697080
Energy at 298.15K	-529.700985
HF Energy	-529.185695
Nuclear repulsion energy	432.715741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	3239	0.34
2	A₁	3218	3218	3.38
3	A₁	1666	1666	0.11
4	A₁	1556	1556	204.96
5	A₁	1333	1333	75.33
6	A₁	1256	1256	25.60
7	A₁	1082	1082	11.63
8	A₁	836	836	12.87
9	A₁	700	700	23.96
10	A₁	484	484	0.10
11	A₁	304	304	1.56
12	A₂	878	878	0.00
13	A₂	583	583	0.00
14	A₂	254	254	0.00
15	B₁	935	935	0.42
16	B₁	770	770	76.84
17	B₁	644	644	0.92
18	B₁	534	534	0.12
19	B₁	309	309	0.01
20	B₁	152	152	0.19
21	B₂	3233	3233	0.84
22	B₂	1662	1662	75.69
23	B₂	1518	1518	82.84
24	B₂	1362	1362	0.16
25	B₂	1274	1274	41.62
26	B₂	1180	1180	2.31
27	B₂	1038	1038	135.11
28	B₂	581	581	3.07
29	B₂	506	506	1.48
30	B₂	275	275	0.07

Atom	y (Å)	z (Å)
C1	0.000	0.723
C2	1.200	0.016
C3	-1.200	0.016
C4	1.212	-1.373
C5	-1.212	-1.373
C6	0.000	-2.063
F7	0.000	2.057
F8	2.345	0.707
F9	-2.345	0.707
H10	2.164	-1.886
H11	-2.164	-1.886
H12	0.000	-3.145

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3931	1.3931	2.4211	2.4211	2.7859	1.3334	2.3450	2.3450	3.3903	3.3903	3.8683
C2	1.3931		2.4008	1.3889	2.7837	2.4006	2.3673	1.3366	3.6119	2.1328	3.8652	3.3815
C3	1.3931	2.4008		2.7837	1.3889	2.4006	2.3673	3.6119	1.3366	3.8652	2.1328	3.3815
C4	2.4211	1.3889	2.7837		2.4243	1.3948	3.6372	2.3677	4.1201	1.0818	3.4151	2.1472
C5	2.4211	2.7837	1.3889	2.4243		1.3948	3.6372	4.1201	2.3677	3.4151	1.0818	2.1472
C6	2.7859	2.4006	2.4006	1.3948	1.3948		4.1193	3.6287	3.6287	2.1713	2.1713	1.0823
F7	1.3334	2.3673	2.3673	3.6372	3.6372	4.1193		2.7058	2.7058	4.4980	4.4980	5.2017
F8	2.3450	1.3366	3.6119	2.3677	4.1201	3.6287	2.7058		4.6899	2.5993	5.2015	4.5092
F9	2.3450	3.6119	1.3366	4.1201	2.3677	3.6287	2.7058	4.6899		5.2015	2.5993	4.5092
H10	3.3903	2.1328	3.8652	1.0818	3.4151	2.1713	4.4980	2.5993	5.2015		4.3282	2.5035
H11	3.3903	3.8652	2.1328	3.4151	1.0818	2.1713	4.4980	5.2015	2.5993	4.3282		2.5035
H12	3.8683	3.3815	3.3815	2.1472	2.1472	1.0823	5.2017	4.5092	4.5092	2.5035	2.5035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.983	C1	C2	F8	118.406
C1	C3	C5	120.983	C1	C3	F9	118.406
C2	C1	C3	119.004	C2	C1	F7	120.498
C2	C4	C6	119.167	C2	C4	H10	118.843
C3	C1	F7	120.498	C3	C5	C6	119.167
C3	C5	H11	118.843	C4	C2	F8	120.611
C4	C6	C5	120.696	C4	C6	H12	119.652
C5	C3	F9	120.611	C5	C6	H12	119.652
C6	C4	H10	121.990	C6	C5	H11	121.990

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C6H3F3 (Benzene trifluoride 123)

using model chemistry: B2PLYP=FULL/6-311G**

States and conformations

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