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	hartrees
Energy at 0K	-529.851354
Energy at 298.15K	-529.855176
HF Energy	-529.851354
Nuclear repulsion energy	431.233825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3114	0.84
2	A₁	3141	3093	4.48
3	A₁	1605	1580	0.10
4	A₁	1501	1478	193.77
5	A₁	1291	1271	110.29
6	A₁	1211	1192	21.50
7	A₁	1061	1045	10.83
8	A₁	822	809	11.15
9	A₁	684	674	24.13
10	A₁	474	467	0.08
11	A₁	302	297	1.06
12	A₂	860	847	0.00
13	A₂	562	553	0.00
14	A₂	245	241	0.00
15	B₁	945	931	1.09
16	B₁	764	752	44.95
17	B₁	694	684	22.64
18	B₁	539	531	0.10
19	B₁	291	286	0.08
20	B₁	147	145	0.18
21	B₂	3157	3108	2.61
22	B₂	1601	1576	74.80
23	B₂	1474	1452	85.40
24	B₂	1334	1313	0.67
25	B₂	1237	1219	45.89
26	B₂	1155	1138	2.75
27	B₂	1004	989	146.81
28	B₂	568	560	3.30
29	B₂	498	490	2.53
30	B₂	277	273	0.02

Atom	y (Å)	z (Å)
C1	0.000	0.725
C2	1.202	0.014
C3	-1.202	0.014
C4	1.213	-1.376
C5	-1.213	-1.376
C6	0.000	-2.063
F7	0.000	2.067
F8	2.358	0.706
F9	-2.358	0.706
H10	2.166	-1.894
H11	-2.166	-1.894
H12	0.000	-3.148

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3966	1.3966	2.4262	2.4262	2.7889	1.3416	2.3579	2.3579	3.3987	3.3987	3.8734
C2	1.3966		2.4033	1.3892	2.7860	2.3996	2.3792	1.3475	3.6261	2.1373	3.8700	3.3823
C3	1.3966	2.4033		2.7860	1.3892	2.3996	2.3792	3.6261	1.3475	3.8700	2.1373	3.3823
C4	2.4262	1.3892	2.7860		2.4267	1.3948	3.6501	2.3751	4.1334	1.0842	3.4184	2.1480
C5	2.4262	2.7860	1.3892	2.4267		1.3948	3.6501	4.1334	2.3751	3.4184	1.0842	2.1480
C6	2.7889	2.3996	2.3996	1.3948	1.3948		4.1305	3.6369	3.6369	2.1722	2.1722	1.0846
F7	1.3416	2.3792	2.3792	3.6501	3.6501	4.1305		2.7227	2.7227	4.5143	4.5143	5.2150
F8	2.3579	1.3475	3.6261	2.3751	4.1334	3.6369	2.7227		4.7157	2.6067	5.2172	4.5177
F9	2.3579	3.6261	1.3475	4.1334	2.3751	3.6369	2.7227	4.7157		5.2172	2.6067	4.5177
H10	3.3987	2.1373	3.8700	1.0842	3.4184	2.1722	4.5143	2.6067	5.2172		4.3311	2.5024
H11	3.3987	3.8700	2.1373	3.4184	1.0842	2.1722	4.5143	5.2172	2.6067	4.3311		2.5024
H12	3.8734	3.3823	3.3823	2.1480	2.1480	1.0846	5.2150	4.5177	4.5177	2.5024	2.5024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.125	C1	C2	F8	118.459
C1	C3	C5	121.125	C1	C3	F9	118.459
C2	C1	C3	118.718	C2	C1	F7	120.641
C2	C4	C6	119.067	C2	C4	H10	119.050
C3	C1	F7	120.641	C3	C5	C6	119.067
C3	C5	H11	119.050	C4	C2	F8	120.417
C4	C6	C5	120.899	C4	C6	H12	119.551
C5	C3	F9	120.417	C5	C6	H12	119.551
C6	C4	H10	121.882	C6	C5	H11	121.882

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

using model chemistry: B97D3/aug-cc-pVTZ

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	0.309
2	C	0.610
3	C	0.610
4	C	-0.555
5	C	-0.555
6	C	-0.170
7	F	-0.403
8	F	-0.442
9	F	-0.442
10	H	0.318
11	H	0.318
12	H	0.403

<r²>	290.927
(<r²>)^1/2	17.057

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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