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	hartrees
Energy at 0K	-527.241019
Energy at 298.15K	-527.245412
HF Energy	-527.241019
Nuclear repulsion energy	436.845931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3413	3067	1.94
2	A₁	3389	3045	5.23
3	A₁	1826	1640	0.18
4	A₁	1712	1538	236.24
5	A₁	1459	1311	61.91
6	A₁	1383	1242	43.19
7	A₁	1165	1047	9.42
8	A₁	903	811	14.13
9	A₁	757	680	27.58
10	A₁	523	470	0.08
11	A₁	329	296	2.33
12	A₂	1001	899	0.00
13	A₂	644	578	0.00
14	A₂	283	254	0.00
15	B₁	1091	980	1.66
16	B₁	871	783	87.48
17	B₁	749	673	0.97
18	B₁	594	534	0.20
19	B₁	342	307	0.70
20	B₁	171	154	0.33
21	B₂	3407	3061	3.09
22	B₂	1825	1640	98.13
23	B₂	1660	1491	94.67
24	B₂	1393	1252	47.58
25	B₂	1317	1183	3.20
26	B₂	1216	1093	3.20
27	B₂	1133	1018	136.92
28	B₂	629	565	4.46
29	B₂	545	490	1.28
30	B₂	296	266	0.17

Atom	y (Å)	z (Å)
C1	0.000	0.717
C2	1.188	0.018
C3	-1.188	0.018
C4	1.204	-1.360
C5	-1.204	-1.360
C6	0.000	-2.045
F7	0.000	2.037
F8	2.320	0.700
F9	-2.320	0.700
H10	2.148	-1.870
H11	-2.148	-1.870
H12	0.000	-3.119

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3784	1.3784	2.4014	2.4014	2.7622	1.3200	2.3199	2.3199	3.3634	3.3634	3.8360
C2	1.3784		2.3752	1.3781	2.7603	2.3800	2.3429	1.3216	3.5731	2.1186	3.8333	3.3537
C3	1.3784	2.3752		2.7603	1.3781	2.3800	2.3429	3.5731	1.3216	3.8333	2.1186	3.3537
C4	2.4014	1.3781	2.7603		2.4084	1.3852	3.6047	2.3424	4.0818	1.0732	3.3912	2.1312
C5	2.4014	2.7603	1.3781	2.4084		1.3852	3.6047	4.0818	2.3424	3.3912	1.0732	2.1312
C6	2.7622	2.3800	2.3800	1.3852	1.3852		4.0822	3.5934	3.5934	2.1555	2.1555	1.0738
F7	1.3200	2.3429	2.3429	3.6047	3.6047	4.0822		2.6780	2.6780	4.4594	4.4594	5.1560
F8	2.3199	1.3216	3.5731	2.3424	4.0818	3.5934	2.6780		4.6397	2.5756	5.1546	4.4676
F9	2.3199	3.5731	1.3216	4.0818	2.3424	3.5934	2.6780	4.6397		5.1546	2.5756	4.4676
H10	3.3634	2.1186	3.8333	1.0732	3.3912	2.1555	4.4594	2.5756	5.1546		4.2968	2.4847
H11	3.3634	3.8333	2.1186	3.3912	1.0732	2.1555	4.4594	5.1546	2.5756	4.2968		2.4847
H12	3.8360	3.3537	3.3537	2.1312	2.1312	1.0738	5.1560	4.4676	4.4676	2.4847	2.4847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.195	C1	C2	F8	118.445
C1	C3	C5	121.195	C1	C3	F9	118.445
C2	C1	C3	118.992	C2	C1	F7	120.504
C2	C4	C6	118.927	C2	C4	H10	119.077
C3	C1	F7	120.504	C3	C5	C6	118.927
C3	C5	H11	119.077	C4	C2	F8	120.360
C4	C6	C5	120.763	C4	C6	H12	119.618
C5	C3	F9	120.360	C5	C6	H12	119.618
C6	C4	H10	121.996	C6	C5	H11	121.996

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

using model chemistry: HF/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	0.314
2	C	0.419
3	C	0.419
4	C	-0.285
5	C	-0.285
6	C	-0.186
7	F	-0.359
8	F	-0.369
9	F	-0.369
10	H	0.238
11	H	0.238
12	H	0.227

<r²>	284.010
(<r²>)^1/2	16.853

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

using model chemistry: HF/6-31G*

States and conformations

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