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	hartrees
Energy at 0K	-520.261664
Energy at 298.15K	-520.265624
HF Energy	-520.261664
Nuclear repulsion energy	429.536536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3748	3060	15.83
2	A₁	3722	3039	0.03
3	A₁	1922	1569	7.26
4	A₁	1790	1461	69.14
5	A₁	1596	1303	0.95
6	A₁	1492	1218	11.21
7	A₁	1244	1016	0.20
8	A₁	948	774	1.28
9	A₁	786	642	4.35
10	A₁	526	429	0.03
11	A₁	313	256	2.08
12	A₂	1086	887	0.00
13	A₂	662	541	0.00
14	A₂	285	233	0.00
15	B₁	1186	968	1.57
16	B₁	941	768	30.03
17	B₁	844	689	0.11
18	B₁	614	501	0.06
19	B₁	349	285	1.61
20	B₁	169	138	0.18
21	B₂	3739	3053	18.30
22	B₂	1915	1563	40.99
23	B₂	1771	1446	52.29
24	B₂	1494	1220	9.88
25	B₂	1360	1110	0.03
26	B₂	1189	971	15.95
27	B₂	1147	937	0.04
28	B₂	630	514	3.59
29	B₂	549	448	0.24
30	B₂	268	219	0.21

Atom	y (Å)	z (Å)
C1	0.000	0.733
C2	1.217	0.015
C3	-1.217	0.015
C4	1.205	-1.384
C5	-1.205	-1.384
C6	0.000	-2.068
F7	0.000	2.095
F8	2.394	0.698
F9	-2.394	0.698
H10	2.148	-1.915
H11	-2.148	-1.915
H12	0.000	-3.154

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4133	1.4133	2.4355	2.4355	2.8011	1.3620	2.3941	2.3941	3.4103	3.4103	3.8868
C2	1.4133		2.4344	1.3986	2.7967	2.4125	2.4101	1.3602	3.6749	2.1432	3.8798	3.3943
C3	1.4133	2.4344		2.7967	1.3986	2.4125	2.4101	3.6749	1.3602	3.8798	2.1432	3.3943
C4	2.4355	1.3986	2.7967		2.4093	1.3855	3.6815	2.3968	4.1569	1.0832	3.3949	2.1411
C5	2.4355	2.7967	1.3986	2.4093		1.3855	3.6815	4.1569	2.3968	3.3949	1.0832	2.1411
C6	2.8011	2.4125	2.4125	1.3855	1.3855		4.1631	3.6575	3.6575	2.1537	2.1537	1.0857
F7	1.3620	2.4101	2.4101	3.6815	3.6815	4.1631		2.7720	2.7720	4.5497	4.5497	5.2488
F8	2.3941	1.3602	3.6749	2.3968	4.1569	3.6575	2.7720		4.7876	2.6244	5.2400	4.5344
F9	2.3941	3.6749	1.3602	4.1569	2.3968	3.6575	2.7720	4.7876		5.2400	2.6244	4.5344
H10	3.4103	2.1432	3.8798	1.0832	3.3949	2.1537	4.5497	2.6244	5.2400		4.2966	2.4796
H11	3.4103	3.8798	2.1432	3.3949	1.0832	2.1537	4.5497	5.2400	2.6244	4.2966		2.4796
H12	3.8868	3.3943	3.3943	2.1411	2.1411	1.0857	5.2488	4.5344	4.5344	2.4796	2.4796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.028	C1	C2	F8	119.344
C1	C3	C5	120.028	C1	C3	F9	119.344
C2	C1	C3	118.917	C2	C1	F7	120.542
C2	C4	C6	120.112	C2	C4	H10	118.893
C3	C1	F7	120.542	C3	C5	C6	120.112
C3	C5	H11	118.893	C4	C2	F8	120.628
C4	C6	C5	120.803	C4	C6	H12	119.598
C5	C3	F9	120.628	C5	C6	H12	119.598
C6	C4	H10	120.996	C6	C5	H11	120.996

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

using model chemistry: HF/STO-3G

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	0.095
2	C	0.128
3	C	0.128
4	C	-0.086
5	C	-0.086
6	C	-0.052
7	F	-0.118
8	F	-0.122
9	F	-0.122
10	H	0.079
11	H	0.079
12	H	0.075

<r²>	290.474
(<r²>)^1/2	17.043

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

using model chemistry: HF/STO-3G

States and conformations

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