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	hartrees
Energy at 0K	-526.850146
Energy at 298.15K	-526.854394
HF Energy	-526.850146
Nuclear repulsion energy	430.718041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3107	0.91
2	A₁	3221	3088	1.39
3	A₁	1694	1624	6.72
4	A₁	1608	1542	130.00
5	A₁	1391	1334	16.40
6	A₁	1319	1264	17.78
7	A₁	1112	1066	8.54
8	A₁	871	835	8.27
9	A₁	719	689	17.55
10	A₁	500	479	0.05
11	A₁	303	290	2.03
12	A₂	986	945	0.00
13	A₂	643	617	0.00
14	A₂	274	262	0.00
15	B₁	1075	1030	4.54
16	B₁	877	840	57.43
17	B₁	801	768	51.55
18	B₁	595	571	0.09
19	B₁	340	326	0.00
20	B₁	163	156	0.26
21	B₂	3232	3098	0.73
22	B₂	1699	1629	54.49
23	B₂	1561	1496	52.50
24	B₂	1340	1285	0.02
25	B₂	1323	1268	18.53
26	B₂	1226	1175	0.51
27	B₂	1072	1028	74.00
28	B₂	588	563	2.80
29	B₂	515	494	0.28
30	B₂	272	260	0.15

Atom	y (Å)	z (Å)
C1	0.000	0.713
C2	1.201	0.011
C3	-1.201	0.011
C4	1.208	-1.376
C5	-1.208	-1.376
C6	0.000	-2.072
F7	0.000	2.069
F8	2.364	0.713
F9	-2.364	0.713
H10	2.157	-1.891
H11	-2.157	-1.891
H12	0.000	-3.153

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3912	1.3912	2.4131	2.4131	2.7846	1.3565	2.3640	2.3640	3.3812	3.3812	3.8663
C2	1.3912		2.4028	1.3878	2.7801	2.4047	2.3830	1.3580	3.6338	2.1287	3.8600	3.3852
C3	1.3912	2.4028		2.7801	1.3878	2.4047	2.3830	3.6338	1.3580	3.8600	2.1287	3.3852
C4	2.4131	1.3878	2.7801		2.4151	1.3935	3.6512	2.3883	4.1380	1.0801	3.4041	2.1486
C5	2.4131	2.7801	1.3878	2.4151		1.3935	3.6512	4.1380	2.3883	3.4041	1.0801	2.1486
C6	2.7846	2.4047	2.4047	1.3935	1.3935		4.1411	3.6530	3.6530	2.1650	2.1650	1.0818
F7	1.3565	2.3830	2.3830	3.6512	3.6512	4.1411		2.7253	2.7253	4.5095	4.5095	5.2228
F8	2.3640	1.3580	3.6338	2.3883	4.1380	3.6530	2.7253		4.7279	2.6121	5.2176	4.5321
F9	2.3640	3.6338	1.3580	4.1380	2.3883	3.6530	2.7253	4.7279		5.2176	2.6121	4.5321
H10	3.3812	2.1287	3.8600	1.0801	3.4041	2.1650	4.5095	2.6121	5.2176		4.3149	2.4999
H11	3.3812	3.8600	2.1287	3.4041	1.0801	2.1650	4.5095	5.2176	2.6121	4.3149		2.4999
H12	3.8663	3.3852	3.3852	2.1486	2.1486	1.0818	5.2228	4.5321	4.5321	2.4999	2.4999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.536	C1	C2	F8	118.597
C1	C3	C5	120.536	C1	C3	F9	118.597
C2	C1	C3	119.438	C2	C1	F7	120.281
C2	C4	C6	119.679	C2	C4	H10	118.685
C3	C1	F7	120.281	C3	C5	C6	119.679
C3	C5	H11	118.685	C4	C2	F8	120.868
C4	C6	C5	120.133	C4	C6	H12	119.933
C5	C3	F9	120.868	C5	C6	H12	119.933
C6	C4	H10	121.637	C6	C5	H11	121.637

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

using model chemistry: M06-2X/3-21G

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	0.250
2	C	0.280
3	C	0.280
4	C	-0.238
5	C	-0.238
6	C	-0.211
7	F	-0.282
8	F	-0.292
9	F	-0.292
10	H	0.253
11	H	0.253
12	H	0.238

<r²>	291.319
(<r²>)^1/2	17.068

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

using model chemistry: M06-2X/3-21G

States and conformations

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