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	hartrees
Energy at 0K	-529.686713
Energy at 298.15K	-529.690595
HF Energy	-529.180214
Nuclear repulsion energy	432.670930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3240	1.40
2	A₁	3219	3219	4.17
3	A₁	1668	1668	0.40
4	A₁	1560	1560	201.14
5	A₁	1336	1336	78.45
6	A₁	1258	1258	24.27
7	A₁	1086	1086	12.32
8	A₁	838	838	12.98
9	A₁	700	700	24.33
10	A₁	485	485	0.10
11	A₁	304	304	1.57
12	A₂	872	872	0.00
13	A₂	583	583	0.00
14	A₂	255	255	0.00
15	B₁	920	920	0.56
16	B₁	769	769	83.36
17	B₁	650	650	1.49
18	B₁	536	536	0.14
19	B₁	309	309	0.02
20	B₁	153	153	0.18
21	B₂	3234	3234	2.29
22	B₂	1665	1665	73.83
23	B₂	1524	1524	83.69
24	B₂	1364	1364	0.22
25	B₂	1279	1279	41.30
26	B₂	1188	1188	2.43
27	B₂	1039	1039	136.87
28	B₂	581	581	3.06
29	B₂	506	506	1.49
30	B₂	276	276	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	-1.888
H11	-2.164	-1.888
H12	0.000	-3.146

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3931	1.3931	2.4212	2.4212	2.7861	1.3335	2.3453	2.3453	3.3915	3.3915	3.8693
C2	1.3931		2.4009	1.3890	2.7839	2.4009	2.3674	1.3367	3.6123	2.1343	3.8663	3.3825
C3	1.3931	2.4009		2.7839	1.3890	2.4009	2.3674	3.6123	1.3367	3.8663	2.1343	3.3825
C4	2.4212	1.3890	2.7839		2.4243	1.3949	3.6373	2.3678	4.1204	1.0827	3.4157	2.1481
C5	2.4212	2.7839	1.3890	2.4243		1.3949	3.6373	4.1204	2.3678	3.4157	1.0827	2.1481
C6	2.7861	2.4009	2.4009	1.3949	1.3949		4.1196	3.6290	3.6290	2.1715	2.1715	1.0831
F7	1.3335	2.3674	2.3674	3.6373	3.6373	4.1196		2.7062	2.7062	4.4994	4.4994	5.2028
F8	2.3453	1.3367	3.6123	2.3678	4.1204	3.6290	2.7062		4.6906	2.6005	5.2027	4.5102
F9	2.3453	3.6123	1.3367	4.1204	2.3678	3.6290	2.7062	4.6906		5.2027	2.6005	4.5102
H10	3.3915	2.1343	3.8663	1.0827	3.4157	2.1715	4.4994	2.6005	5.2027		4.3289	2.5036
H11	3.3915	3.8663	2.1343	3.4157	1.0827	2.1715	4.4994	5.2027	2.6005	4.3289		2.5036
H12	3.8693	3.3825	3.3825	2.1481	2.1481	1.0831	5.2028	4.5102	4.5102	2.5036	2.5036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.976	C1	C2	F8	118.426
C1	C3	C5	120.976	C1	C3	F9	118.426
C2	C1	C3	119.015	C2	C1	F7	120.493
C2	C4	C6	119.175	C2	C4	H10	118.895
C3	C1	F7	120.493	C3	C5	C6	119.175
C3	C5	H11	118.895	C4	C2	F8	120.599
C4	C6	C5	120.684	C4	C6	H12	119.658
C5	C3	F9	120.599	C5	C6	H12	119.658
C6	C4	H10	121.931	C6	C5	H11	121.931

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)