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	hartrees
Energy at 0K	-527.267904
Energy at 298.15K	-527.271615
HF Energy	-527.267904
Nuclear repulsion energy	434.436114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3164	3105	0.30
2	A₁	3144	3085	2.42
3	A₁	1668	1637	0.17
4	A₁	1571	1541	232.93
5	A₁	1342	1317	24.85
6	A₁	1280	1256	34.73
7	A₁	1057	1037	8.30
8	A₁	819	804	10.62
9	A₁	708	695	14.63
10	A₁	472	463	0.06
11	A₁	292	286	1.09
12	A₂	836	821	0.00
13	A₂	561	550	0.00
14	A₂	251	246	0.00
15	B₁	909	892	0.59
16	B₁	732	719	64.51
17	B₁	630	618	0.73
18	B₁	534	524	0.30
19	B₁	297	291	0.07
20	B₁	152	149	0.08
21	B₂	3158	3099	0.00
22	B₂	1664	1633	84.98
23	B₂	1510	1482	89.75
24	B₂	1429	1402	0.72
25	B₂	1249	1226	35.53
26	B₂	1130	1109	3.72
27	B₂	1054	1034	87.63
28	B₂	567	556	1.65
29	B₂	496	486	1.03
30	B₂	249	244	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.722
C2	1.198	0.016
C3	-1.198	0.016
C4	1.210	-1.369
C5	-1.210	-1.369
C6	0.000	-2.056
F7	0.000	2.047
F8	2.330	0.708
F9	-2.330	0.708
H10	2.173	-1.888
H11	-2.173	-1.888
H12	0.000	-3.150

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3904	1.3904	2.4165	2.4165	2.7786	1.3244	2.3302	2.3302	3.3960	3.3960	3.8725
C2	1.3904		2.3952	1.3856	2.7776	2.3934	2.3576	1.3272	3.5950	2.1390	3.8707	3.3852
C3	1.3904	2.3952		2.7776	1.3856	2.3934	2.3576	3.5950	1.3272	3.8707	2.1390	3.3852
C4	2.4165	1.3856	2.7776		2.4195	1.3911	3.6241	2.3603	4.1045	1.0935	3.4218	2.1527
C5	2.4165	2.7776	1.3856	2.4195		1.3911	3.6241	4.1045	2.3603	3.4218	1.0935	2.1527
C6	2.7786	2.3934	2.3934	1.3911	1.3911		4.1030	3.6153	3.6153	2.1791	2.1791	1.0940
F7	1.3244	2.3576	2.3576	3.6241	3.6241	4.1030		2.6874	2.6874	4.4945	4.4945	5.1970
F8	2.3302	1.3272	3.5950	2.3603	4.1045	3.6153	2.6874		4.6603	2.6005	5.1973	4.5072
F9	2.3302	3.5950	1.3272	4.1045	2.3603	3.6153	2.6874	4.6603		5.1973	2.6005	4.5072
H10	3.3960	2.1390	3.8707	1.0935	3.4218	2.1791	4.4945	2.6005	5.1973		4.3452	2.5127
H11	3.3960	3.8707	2.1390	3.4218	1.0935	2.1791	4.4945	5.1973	2.6005	4.3452		2.5127
H12	3.8725	3.3852	3.3852	2.1527	2.1527	1.0940	5.1970	4.5072	4.5072	2.5127	2.5127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.033	C1	C2	F8	118.047
C1	C3	C5	121.033	C1	C3	F9	118.047
C2	C1	C3	118.939	C2	C1	F7	120.531
C2	C4	C6	119.080	C2	C4	H10	118.795
C3	C1	F7	120.531	C3	C5	C6	119.080
C3	C5	H11	118.795	C4	C2	F8	120.920
C4	C6	C5	120.836	C4	C6	H12	119.582
C5	C3	F9	120.920	C5	C6	H12	119.582
C6	C4	H10	122.125	C6	C5	H11	122.125

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

using model chemistry: LSDA/6-31G**

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	0.184
2	C	0.249
3	C	0.249
4	C	-0.169
5	C	-0.169
6	C	-0.124
7	F	-0.203
8	F	-0.215
9	F	-0.215
10	H	0.140
11	H	0.140
12	H	0.134

<r²>	285.862
(<r²>)^1/2	16.907

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

using model chemistry: LSDA/6-31G**

States and conformations

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