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	hartrees
Energy at 0K	-529.808572
Energy at 298.15K	-529.812577
HF Energy	-529.808572
Nuclear repulsion energy	433.021360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3112	0.11
2	A₁	3245	3091	3.73
3	A₁	1696	1615	0.01
4	A₁	1580	1505	222.77
5	A₁	1350	1286	83.08
6	A₁	1276	1215	27.10
7	A₁	1098	1046	12.51
8	A₁	844	804	12.99
9	A₁	710	676	24.82
10	A₁	488	465	0.12
11	A₁	307	293	1.52
12	A₂	903	860	0.00
13	A₂	588	560	0.00
14	A₂	256	244	0.00
15	B₁	981	934	1.47
16	B₁	787	749	71.47
17	B₁	708	674	14.41
18	B₁	554	527	0.11
19	B₁	308	293	0.02
20	B₁	155	147	0.26
21	B₂	3261	3106	0.63
22	B₂	1693	1613	89.76
23	B₂	1535	1462	94.54
24	B₂	1347	1283	1.08
25	B₂	1283	1223	41.44
26	B₂	1190	1134	5.20
27	B₂	1050	1000	143.51
28	B₂	585	558	3.03
29	B₂	510	486	2.01
30	B₂	277	264	0.05

Atom	y (Å)	z (Å)
C1	0.000	0.724
C2	1.199	0.017
C3	-1.199	0.017
C4	1.212	-1.371
C5	-1.212	-1.371
C6	0.000	-2.059
F7	0.000	2.056
F8	2.344	0.704
F9	-2.344	0.704
H10	2.165	-1.889
H11	-2.165	-1.889
H12	0.000	-3.144

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3926	1.3926	2.4211	2.4211	2.7833	1.3321	2.3445	2.3445	3.3935	3.3935	3.8679
C2	1.3926		2.3987	1.3879	2.7825	2.3971	2.3664	1.3358	3.6099	2.1360	3.8663	3.3800
C3	1.3926	2.3987		2.7825	1.3879	2.3971	2.3664	3.6099	1.3358	3.8663	2.1360	3.3800
C4	2.4211	1.3879	2.7825		2.4247	1.3938	3.6359	2.3643	4.1181	1.0841	3.4167	2.1472
C5	2.4211	2.7825	1.3879	2.4247		1.3938	3.6359	4.1181	2.3643	3.4167	1.0841	2.1472
C6	2.7833	2.3971	2.3971	1.3938	1.3938		4.1154	3.6238	3.6238	2.1716	2.1716	1.0846
F7	1.3321	2.3664	2.3664	3.6359	3.6359	4.1154		2.7063	2.7063	4.5003	4.5003	5.2001
F8	2.3445	1.3358	3.6099	2.3643	4.1181	3.6238	2.7063		4.6888	2.5994	5.2018	4.5059
F9	2.3445	3.6099	1.3358	4.1181	2.3643	3.6238	2.7063	4.6888		5.2018	2.5994	4.5059
H10	3.3935	2.1360	3.8663	1.0841	3.4167	2.1716	4.5003	2.5994	5.2018		4.3299	2.5023
H11	3.3935	3.8663	2.1360	3.4167	1.0841	2.1716	4.5003	5.2018	2.5994	4.3299		2.5023
H12	3.8679	3.3800	3.3800	2.1472	2.1472	1.0846	5.2001	4.5059	4.5059	2.5023	2.5023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.086	C1	C2	F8	118.457
C1	C3	C5	121.086	C1	C3	F9	118.457
C2	C1	C3	118.902	C2	C1	F7	120.549
C2	C4	C6	119.024	C2	C4	H10	119.048
C3	C1	F7	120.549	C3	C5	C6	119.024
C3	C5	H11	119.048	C4	C2	F8	120.458
C4	C6	C5	120.878	C4	C6	H12	119.561
C5	C3	F9	120.458	C5	C6	H12	119.561
C6	C4	H10	121.928	C6	C5	H11	121.928

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.230
2	C	0.180
3	C	0.180
4	C	0.027
5	C	0.027
6	C	-0.188
7	F	-0.331
8	F	-0.332
9	F	-0.332
10	H	0.183
11	H	0.183
12	H	0.174

<r²>	288.812
(<r²>)^1/2	16.994

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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