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	hartrees
Energy at 0K	-106.230701
Energy at 298.15K	-106.235010
HF Energy	-106.230701
Nuclear repulsion energy	223.425689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3425	3076	5.70
2	A₁	3391	3045	7.25
3	A₁	1826	1640	0.63
4	A₁	1703	1530	271.37
5	A₁	1443	1296	77.34
6	A₁	1364	1224	40.42
7	A₁	1154	1036	11.74
8	A₁	883	793	16.82
9	A₁	750	673	27.10
10	A₁	507	455	0.14
11	A₁	327	293	2.46
12	A₂	1007	904	0.00
13	A₂	628	564	0.00
14	A₂	276	247	0.00
15	B₁	1095	983	1.12
16	B₁	883	793	93.31
17	B₁	750	674	3.48
18	B₁	579	520	0.06
19	B₁	333	299	0.10
20	B₁	167	150	0.33
21	B₂	3417	3068	6.78
22	B₂	1824	1638	119.56
23	B₂	1643	1475	110.83
24	B₂	1376	1236	50.44
25	B₂	1319	1185	2.73
26	B₂	1223	1099	6.97
27	B₂	1122	1007	153.25
28	B₂	617	554	3.68
29	B₂	531	477	1.48
30	B₂	296	266	0.16

Atom	y (Å)	z (Å)
C1	0.000	0.739
C2	1.209	0.023
C3	-1.209	0.023
C4	1.226	-1.380
C5	-1.226	-1.380
C6	0.000	-2.075
F7	0.000	2.064
F8	2.349	0.704
F9	-2.349	0.704
H10	2.175	-1.895
H11	-2.175	-1.895
H12	0.000	-3.155

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4054	1.4054	2.4483	2.4483	2.8136	1.3257	2.3493	2.3493	3.4154	3.4154	3.8932
C2	1.4054		2.4189	1.4034	2.8112	2.4215	2.3728	1.3278	3.6232	2.1472	3.8898	3.3999
C3	1.4054	2.4189		2.8112	1.4034	2.4215	2.3728	3.6232	1.3278	3.8898	2.1472	3.3999
C4	2.4483	1.4034	2.8112		2.4529	1.4095	3.6566	2.3677	4.1389	1.0788	3.4397	2.1568
C5	2.4483	2.8112	1.4034	2.4529		1.4095	3.6566	4.1389	2.3677	3.4397	1.0788	2.1568
C6	2.8136	2.4215	2.4215	1.4095	1.4095		4.1393	3.6390	3.6390	2.1820	2.1820	1.0796
F7	1.3257	2.3728	2.3728	3.6566	3.6566	4.1393		2.7144	2.7144	4.5173	4.5173	5.2189
F8	2.3493	1.3278	3.6232	2.3677	4.1389	3.6390	2.7144		4.6982	2.6053	5.2173	4.5176
F9	2.3493	3.6232	1.3278	4.1389	2.3677	3.6390	2.7144	4.6982		5.2173	2.6053	4.5176
H10	3.4154	2.1472	3.8898	1.0788	3.4397	2.1820	4.5173	2.6053	5.2173		4.3491	2.5129
H11	3.4154	3.8898	2.1472	3.4397	1.0788	2.1820	4.5173	5.2173	2.6053	4.3491		2.5129
H12	3.8932	3.3999	3.3999	2.1568	2.1568	1.0796	5.2189	4.5176	4.5176	2.5129	2.5129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.308	C1	C2	F8	118.511
C1	C3	C5	121.308	C1	C3	F9	118.511
C2	C1	C3	118.771	C2	C1	F7	120.615
C2	C4	C6	118.830	C2	C4	H10	119.192
C3	C1	F7	120.615	C3	C5	C6	118.830
C3	C5	H11	119.192	C4	C2	F8	120.182
C4	C6	C5	120.954	C4	C6	H12	119.523
C5	C3	F9	120.182	C5	C6	H12	119.523
C6	C4	H10	121.979	C6	C5	H11	121.979

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

using model chemistry: HF/CEP-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	0.307
2	C	0.116
3	C	0.116
4	C	-0.226
5	C	-0.226
6	C	-0.360
7	F	-0.199
8	F	-0.209
9	F	-0.209
10	H	0.304
11	H	0.304
12	H	0.279

<r²>	228.707
(<r²>)^1/2	15.123

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

using model chemistry: HF/CEP-31G*

States and conformations

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